diff --git a/CMakeLists.txt b/CMakeLists.txt
index ed299ea61..49861573b 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -14,6 +14,8 @@ set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
 include("CMake/POET_Scripts.cmake")
 list(APPEND CMAKE_MODULE_PATH "${POET_SOURCE_DIR}/CMake")
 
+get_poet_version()
+
 # set(GCC_CXX_FLAGS "-D STRICT_R_HEADERS") add_definitions(${GCC_CXX_FLAGS})
 
 find_package(MPI REQUIRED)
diff --git a/README.md b/README.md
index 774fd3f31..224271910 100644
--- a/README.md
+++ b/README.md
@@ -1,10 +1,6 @@
 <!--
     Time-stamp: "Last modified 2023-01-19 12:06:10 delucia"
 -->
-
-**Po**tsdamer **R**eactive **T**ransport
-
-
 # Forked Project
 
 *PORT* is a fork of [POET](https://doi.org/10.5281/zenodo.4757913)
@@ -19,11 +15,20 @@ also applicable for this project.
 POET is a coupled reactive transport simulator implementing a parallel
 architecture and a fast, original MPI-based Distributed Hash Table.
 
+## Parsed code documentiation
+
+A parsed version of POET's documentiation can be found at [Gitlab
+pages](https://sec34.git-pages.gfz-potsdam.de/port).
+
 ## External Libraries
 
 The following external header library is shipped with POET:
 
 - **argh** - https://github.com/adishavit/argh (BSD license)
+- **PhreeqcRM** with patches from GFZ -
+  https://www.usgs.gov/software/phreeqc-version-3 -
+  https://git.gfz-potsdam.de/mluebke/phreeqcrm-gfz
+- **tug** - https://git.gfz-potsdam.de/sec34/tug
 
 ## Installation
 
@@ -35,23 +40,18 @@ To compile POET you need several software to be installed:
 - MPI-Implementation (tested with OpenMPI and MVAPICH)
 - R language and environment
 - CMake 3.9+
-
-If you want to build documentation during compilation, `doxygen`and
-`graphviz` must be provided too.
+- *optional*: `doxygen` with `dot` bindings for documentiation
 
 The following R libraries must then be installed, which will get the
 needed dependencies automatically:
 
-- [devtools](https://www.r-project.org/nosvn/pandoc/devtools.html)
 - [Rcpp](https://cran.r-project.org/web/packages/Rcpp/index.html)
 - [RInside](https://cran.r-project.org/web/packages/RInside/index.html)
-- [RedModRphree](https://git.gfz-potsdam.de/delucia/RedModRphree)
-- [Rmufits](https://git.gfz-potsdam.de/delucia/Rmufits)
 
 ### Compiling source code
 
-The generation of makefiles is done with CMake. If you obtained POET
-from git, you should be able to generate Makefiles by running
+The generation of makefiles is done with CMake. You should be able to generate
+Makefiles by running:
 
 ```sh
 mkdir build && cd build
@@ -62,34 +62,21 @@ This will create the directory `build` and processes the CMake files
 and generate Makefiles from it. You're now able to run `make` to start
 build process.
 
-If POET was obtained from the official SVN repository or the redmine
-at <https://redmine.cs.uni-potsdam.de/projects/poet> the branch or tag
-to be used have to be set via
-
-```sh
-mkdir build && cd build
-cmake -D POET_SET_BRANCH="<BRANCH>" ..
-```
-
-where currently available branches/tags are:
-
-- dev
-
 If everything went well you'll find the executable at
-`build/src/poet`, but it is recommended to install the POET project
+`build/app/poet`, but it is recommended to install the POET project
 structure to a desired `CMAKE_INSTALL_PREFIX` with `make install`.
 
 During the generation of Makefiles, various options can be specified
-via `cmake -D <option>=<value> [...]`. Currently there are the
+via `cmake -D <option>=<value> [...]`. Currently, there are the
 following available options:
 
-- **DHT_Debug**=_boolean_ - toggles the output of detailed statistics
-  about DHT usage (`cmake -D DHT_Debug=ON`). Defaults to _OFF_.
-- **BUILD_DOC**=_boolean_ - toggles the generation of documantiation
-  during compilation process. Defaults to _ON_.
-- _only from svn version:_ **POET_SET_BRANCH**=_string_ - set branch
-  or tag whose code is used
-
+- **POET_DHT_Debug**=_boolean_ - toggles the output of detailed statistics about
+  DHT usage. Defaults to _OFF_.
+- **POET_ENABLE_TESTING**=_boolean_ - enables small set of unit tests (more to
+  come). Defaults to _OFF_.
+- **POET_USE_PRM_BACKEND**=_bollean_ - use the PhreeqcRM parallelization instead
+  of POET's one. Intended for debugging purposes for modellers.
+  
 ### Example: Build from scratch
 
 Assuming that only the C/C++ compiler, MPI libraries, R runtime
@@ -101,9 +88,7 @@ follows:
 $ R
 
 # install R dependencies
-> install.packages(c("devtools", "Rcpp", "RInside"))
-> devtools::install_gitlab("delucia/RedModRphree", host="https://git.gfz-potsdam.de")
-> devtools::install_gitlab("delucia/Rmufits", host="https://git.gfz-potsdam.de")
+> install.packages(c("Rcpp", "RInside"))
 > q(save="no")
 
 # cd into POET project root
@@ -124,60 +109,53 @@ POET we **do not recommend** to install to hierarchies like
 The correspondending directory tree would look like this:
 
 ```sh
-.
-└── poet/
-    ├── bin/
-    │   └── poet
-    ├── data/
-    │   └── SimDol2D.R
-    ├── docs/
-    │    └── html/
-    │       ├── index.html
-    │       └── ...
-    └── R_lib/
-        ├── kin_r_library.R
-        └── parallel_r_library.R
+poet
+├── bin
+│   └── poet
+├── R_lib
+│   └── kin_r_library.R
+└── share
+    └── poet
+        ├── bench
+        │   ├── dolo_diffu_inner_large.R
+        │   ├── dolo_diffu_inner.R
+        │   └── dolo_inner.pqi
+        └── examples
+            ├── dol.pqi
+            ├── phreeqc_kin.dat
+            ├── SimDol1D_diffu.R
+            └── SimDol2D_diffu.R
 ```
 
 The R libraries will be loaded at runtime and the paths are hardcoded
 absolute paths inside `poet.cpp`. So, if you consider to move
 `bin/poet` either change paths of the R source files and recompile
-POET or also move `R_lib/*` according to the binary.
-
-To display the generated html documentation just open
-`docs/html/index.html` with the browser of your choice.
+POET or also move `R_lib/*` relative to the binary.
 
 ## Running
 
-Before POET is ready to run, a working directory must be created. In
-this directory you should find the executable file, the R scripts
-`<POET_ROOT>/R_lib/kin_r_library.R` and
-`<POET_ROOT>/R_lib/parallel_r_library.R` and the simulation
-description e.g. `<POET_ROOT>/data/chem_problems/SimDol2D.R`.
-
 Run POET by `mpirun ./poet <OPTIONS> <SIMFILE> <OUTPUT_DIRECTORY>`
 where:
 
 - **OPTIONS** - runtime parameters (explained below)
-- **SIMFILE** - simulation described as R script (currently supported:
-  `<POET_INSTALL_DIR>/data/SimDol2D.R`)
+- **SIMFILE** - simulation described as R script (e.g.
+  `<POET_INSTALL_DIR>/share/examples/SimDol2D_diffu.R`)
 - **OUTPUT_DIRECTORY** - path, where all output of POET should be stored
 
 ### Runtime options
 
 The following parameters can be set:
 
-| Option                   | Value        | Description                                                    |
-| ------------------------ | ------------ | -------------------------------------------------------------- |
-| **--work-package-size=** | _1..n_       | size of work packages (defaults to _5_)                        |
-| **--ignore-result**      |              | disables store of simulation resuls                            |
-| **--dht**                |              | enabling DHT usage (defaults to _OFF_)                         |
-| **--dht-nolog**          |              | disabling applying of logarithm before rounding                |
-| **--dht-signif=**        | _1..n_       | set rounding to number of significant digits (defaults to _5_) |
-| **--dht-strategy=**      | _0-1_        | change DHT strategy. **NOT IMPLEMENTED YET** (Defaults to _0_) |
-| **--dht-size=**          | _1-n_        | size of DHT per process involved in byte (defaults to _1 GiB_) |
-| **--dht-snaps=**         | _0-2_        | disable or enable storage of DHT snapshots                     |
-| **--dht-file=**          | `<SNAPSHOT>` | initializes DHT with the given snapshot file                   |
+| Option                   | Value        | Description                                                                                                              |
+|--------------------------|--------------|--------------------------------------------------------------------------------------------------------------------------|
+| **--work-package-size=** | _1..n_       | size of work packages (defaults to _5_)                                                                                  |
+| **--ignore-result**      |              | disables store of simulation resuls                                                                                      |
+| **--dht**                |              | enabling DHT usage (defaults to _OFF_)                                                                                   |
+| **--dht-signif=**        | _1..n_       | set rounding to number of significant digits (defaults to _5_) (it is recommended to use `signif_vec` in R input script) |
+| **--dht-strategy=**      | _0-1_        | change DHT strategy. **NOT IMPLEMENTED YET** (Defaults to _0_)                                                           |
+| **--dht-size=**          | _1-n_        | size of DHT per process involved in megabyte (defaults to _1000 MByte_)                                                  |
+| **--dht-snaps=**         | _0-2_        | disable or enable storage of DHT snapshots                                                                               |
+| **--dht-file=**          | `<SNAPSHOT>` | initializes DHT with the given snapshot file                                                                             |
 
 #### Additions to `dht-signif`
 
@@ -197,26 +175,26 @@ Following values can be set:
 ### Example: Running from scratch
 
 We will continue the above example and start a simulation with
-`SimDol2D.R`, which is the only simulation supported at this moment.
-The required flow velocities snapshots are included in the R package
-Rmufits. It's a 2D, 50x50 grid, with 20 time steps. To start the
-simulation with 4 processes `cd` into your previously installed
-POET-dir `<POET_INSTALL_DIR>/bin` and run:
+`SimDol2D_diffu.R`. As transport a simple fixed-coefficient diffusion is used.
+It's a 2D, 100x100 grid, simulating 10 time steps. To start the simulation with
+4 processes `cd` into your previously installed POET-dir
+`<POET_INSTALL_DIR>/bin` and run:
 
 ```sh
-mpirun -n 4 ./poet ../data/SimDol2D.R output
+mpirun -n 4 ./poet ../share/poet/examples/SimDol2D_diffu.R output
 ```
 
 After a finished simulation all data generated by POET will be found
 in the directory `output`.
 
-You might want to use the DHT to cache previously simulated data and
-reuse them in further time-steps. Just append `--dht` to the options
-of POET to activate the usage of the DHT. The resulting call would
-look like this:
+You might want to use the DHT to cache previously simulated data and reuse them
+in further time-steps. Just append `--dht` to the options of POET to activate
+the usage of the DHT. Also, after each iteration a DHT snapshot shall be
+produced. This is done by appending the `--dht-snaps=<value>` option. The
+resulting call would look like this:
 
 ```sh
-mpirun -n 4 ./poet --dht SimDol2D.R output
+mpirun -n 4 ./poet --dht --dht-snaps=2 ../share/poet/examples/SimDol2D_diffu.R output
 ```
 
 ## About the usage of MPI_Wtime()
diff --git a/app/CMakeLists.txt b/app/CMakeLists.txt
index 0bf64e04f..96c88e150 100644
--- a/app/CMakeLists.txt
+++ b/app/CMakeLists.txt
@@ -1,10 +1,14 @@
-get_poet_version()
-
 configure_file(poet.h.in poet.h)
 
-add_executable(poet poet.cpp)
+if(POET_USE_PRM_BACKEND)
+  set(poet_SRC poet_prm.cpp)
+else()
+  set(poet_SRC poet.cpp)
+endif()
+
+add_executable(poet ${poet_SRC})
 target_include_directories(poet PUBLIC "${CMAKE_CURRENT_BINARY_DIR}")
-target_link_libraries(poet PUBLIC poet_lib MPI::MPI_C)
+target_link_libraries(poet PUBLIC poet_lib MPI::MPI_CXX)
 #target_compile_definitions(poet PRIVATE OMPI_SKIP_MPICXX)
 
 install(TARGETS poet DESTINATION bin)
diff --git a/app/poet.cpp b/app/poet.cpp
index 46e20944a..097c9ff33 100644
--- a/app/poet.cpp
+++ b/app/poet.cpp
@@ -18,11 +18,12 @@
 ** Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
 */
 
+#include "poet/ChemistryModule.hpp"
 #include <RInside.h>
 #include <Rcpp.h>
+#include <Rcpp/internal/wrap.h>
 #include <cstdint>
-#include <poet/ChemSimPar.hpp>
-#include <poet/ChemSimSeq.hpp>
+#include <cstdlib>
 #include <poet/DiffusionModule.hpp>
 #include <poet/Grid.hpp>
 #include <poet/SimParams.hpp>
@@ -39,9 +40,65 @@ using namespace std;
 using namespace poet;
 using namespace Rcpp;
 
-template <class ChemistryInstance>
+poet::ChemistryModule::SingleCMap DFToHashMap(const Rcpp::DataFrame &df) {
+  std::unordered_map<std::string, double> out_map;
+  vector<string> col_names = Rcpp::as<vector<string>>(df.names());
+
+  for (const auto &name : col_names) {
+    double val = df[name.c_str()];
+    out_map.insert({name, val});
+  }
+
+  return out_map;
+}
+
+void set_chem_parameters(poet::ChemistryModule &chem, uint32_t wp_size,
+                         const std::string &database_path) {
+  chem.SetErrorHandlerMode(1);
+  chem.SetComponentH2O(false);
+  chem.SetRebalanceFraction(0.5);
+  chem.SetRebalanceByCell(true);
+  chem.UseSolutionDensityVolume(false);
+  chem.SetPartitionUZSolids(false);
+
+  // Set concentration units
+  // 1, mg/L; 2, mol/L; 3, kg/kgs
+  chem.SetUnitsSolution(2);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsPPassemblage(1);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsExchange(1);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsSurface(1);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsGasPhase(1);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsSSassemblage(1);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsKinetics(1);
+
+  // Set representative volume
+  std::vector<double> rv;
+  rv.resize(wp_size, 1.0);
+  chem.SetRepresentativeVolume(rv);
+
+  // Set initial porosity
+  std::vector<double> por;
+  por.resize(wp_size, 1);
+  chem.SetPorosity(por);
+
+  // Set initial saturation
+  std::vector<double> sat;
+  sat.resize(wp_size, 1.0);
+  chem.SetSaturation(sat);
+
+  // Load database
+  chem.LoadDatabase(database_path);
+}
+
 inline double RunMasterLoop(SimParams &params, RInside &R, Grid &grid,
-                            ChemistryParams &chem_params) {
+                            ChemistryParams &chem_params,
+                            const GridParams &g_params, uint32_t nxyz_master) {
 
   DiffusionModule diffusion(poet::DiffusionParams(R), grid);
   /* Iteration Count is dynamic, retrieving value from R (is only needed by
@@ -50,8 +107,31 @@ inline double RunMasterLoop(SimParams &params, RInside &R, Grid &grid,
 
   double sim_time = .0;
 
-  ChemistryInstance C(params, R, grid);
-  C.InitModule(chem_params);
+  ChemistryModule chem(nxyz_master, params.getNumParams().wp_size,
+                       MPI_COMM_WORLD);
+  set_chem_parameters(chem, nxyz_master, chem_params.database_path);
+  chem.RunInitFile(chem_params.input_script);
+
+  chem.InitializeField(grid.GetTotalCellCount(), DFToHashMap(g_params.init_df));
+
+  if (params.getNumParams().dht_enabled) {
+    chem.SetDHTEnabled(true, params.getNumParams().dht_size_per_process);
+    if (!params.getDHTSignifVector().empty()) {
+      chem.SetDHTSignifVector(params.getDHTSignifVector());
+    }
+    if (!params.getDHTPropTypeVector().empty()) {
+      chem.SetDHTPropTypeVector(params.getDHTPropTypeVector());
+    }
+    if (!params.getDHTFile().empty()) {
+      chem.ReadDHTFile(params.getDHTFile());
+    }
+    if (params.getNumParams().dht_snaps > 0) {
+      chem.SetDHTSnaps(params.getNumParams().dht_snaps, params.getOutDir());
+    }
+  }
+
+  StateMemory *chem_state = grid.RegisterState("state_C", chem.GetPropNames());
+  chem_state->mem = chem.GetField();
   /* SIMULATION LOOP */
 
   double dStartTime = MPI_Wtime();
@@ -77,7 +157,14 @@ inline double RunMasterLoop(SimParams &params, RInside &R, Grid &grid,
 
     cout << "CPP: Chemistry" << endl;
 
-    C.Simulate(dt);
+    chem.SetTimeStep(dt);
+
+    chem.SetField(chem_state->mem);
+    chem.SetTimeStep(dt);
+    chem.RunCells();
+    chem_state->mem = chem.GetField();
+
+    grid.WriteFieldsToR(R);
     grid.PreModuleFieldCopy(tick++);
 
     R["req_dt"] = dt;
@@ -97,12 +184,50 @@ inline double RunMasterLoop(SimParams &params, RInside &R, Grid &grid,
          << endl
          << endl;
 
-    MPI_Barrier(MPI_COMM_WORLD);
+    // MPI_Barrier(MPI_COMM_WORLD);
 
   } // END SIMULATION LOOP
 
   R.parseEvalQ("profiling <- list()");
-  C.End();
+
+  R["simtime_chemistry"] = chem.GetChemistryTime();
+  R.parseEvalQ("profiling$simtime_chemistry <- simtime_chemistry");
+
+  R["chemistry_loop"] = chem.GetMasterLoopTime();
+  R.parseEvalQ("profiling$chemistry_loop <- chemistry_loop");
+
+  R["chemistry_sequential"] = chem.GetMasterSequentialTime();
+  R.parseEvalQ("profiling$simtime_sequential <- chemistry_sequential");
+
+  R["idle_master"] = chem.GetMasterIdleTime();
+  R.parseEvalQ("profiling$idle_master <- idle_master");
+
+  R["idle_worker"] = Rcpp::wrap(chem.GetWorkerIdleTimings());
+  R.parseEvalQ("profiling$idle_worker <- idle_worker");
+
+  R["phreeqc_time"] = Rcpp::wrap(chem.GetWorkerPhreeqcTimings());
+  R.parseEvalQ("profiling$phreeqc <- phreeqc_time");
+
+  R["simtime_transport"] = diffusion.getTransportTime();
+  R.parseEvalQ("profiling$simtime_transport <- simtime_transport");
+
+  // R["phreeqc_count"] = phreeqc_counts;
+  // R.parseEvalQ("profiling$phreeqc_count <- phreeqc_count");
+
+  if (params.getNumParams().dht_enabled) {
+    R["dht_hits"] = Rcpp::wrap(chem.GetWorkerDHTHits());
+    R.parseEvalQ("profiling$dht_hits <- dht_hits");
+    R["dht_miss"] = Rcpp::wrap(chem.GetWorkerDHTMiss());
+    R.parseEvalQ("profiling$dht_miss <- dht_miss");
+    R["dht_evictions"] = Rcpp::wrap(chem.GetWorkerDHTEvictions());
+    R.parseEvalQ("profiling$dht_evictions <- dht_evictions");
+    R["dht_get_time"] = Rcpp::wrap(chem.GetWorkerDHTGetTimings());
+    R.parseEvalQ("profiling$dht_get_time <- dht_get_time");
+    R["dht_fill_time"] = Rcpp::wrap(chem.GetWorkerDHTFillTimings());
+    R.parseEvalQ("profiling$dht_fill_time <- dht_fill_time");
+  }
+
+  chem.MasterLoopBreak();
   diffusion.end();
 
   return MPI_Wtime() - dStartTime;
@@ -119,20 +244,36 @@ int main(int argc, char *argv[]) {
 
   MPI_Comm_rank(MPI_COMM_WORLD, &world_rank);
 
-  /*Create custom Communicator with all processes except 0 (the master) for DHT
-   * storage */
-  MPI_Comm dht_comm;
-
-  if (world_rank == 0) {
-    MPI_Comm_split(MPI_COMM_WORLD, MPI_UNDEFINED, world_rank, &dht_comm);
-  } else {
-    MPI_Comm_split(MPI_COMM_WORLD, 1, world_rank, &dht_comm);
-  }
-
   if (world_rank == 0) {
     cout << "Running POET in version " << poet_version << endl << endl;
   }
 
+  if (world_rank > 0) {
+    {
+      uint32_t c_size;
+      MPI_Bcast(&c_size, 1, MPI_UINT32_T, 0, MPI_COMM_WORLD);
+
+      char *buffer = new char[c_size + 1];
+      MPI_Bcast(buffer, c_size, MPI_CHAR, 0, MPI_COMM_WORLD);
+      buffer[c_size] = '\0';
+
+      // ChemistryModule worker(nxyz, nxyz, MPI_COMM_WORLD);
+      ChemistryModule worker =
+          poet::ChemistryModule::createWorker(MPI_COMM_WORLD);
+      set_chem_parameters(worker, worker.GetWPSize(), std::string(buffer));
+
+      delete[] buffer;
+
+      worker.WorkerLoop();
+    }
+
+    MPI_Barrier(MPI_COMM_WORLD);
+    cout << "CPP: finished, cleanup of process " << world_rank << endl;
+    MPI_Finalize();
+
+    return EXIT_SUCCESS;
+  }
+
   /* initialize R runtime */
   RInside R(argc, argv);
 
@@ -154,42 +295,18 @@ int main(int argc, char *argv[]) {
 
   cout << "CPP: R Init (RInside) on process " << world_rank << endl;
 
-  // HACK: we disable master_init and dt_differ propagation here for testing
-  // purposes
-  //
-  bool dt_differ = false;
   R.parseEvalQ("mysetup <- setup");
-  if (world_rank == 0) { // get timestep vector from
-                         // grid_init function ... //
-    std::string master_init_code = "mysetup <- master_init(setup=setup)";
-    R.parseEval(master_init_code);
-
-    //   dt_differ = R.parseEval("mysetup$dt_differ");
-    //   // ... and broadcast it to every other rank unequal to 0
-    MPI_Bcast(&dt_differ, 1, MPI_C_BOOL, 0, MPI_COMM_WORLD);
-  }
-  /* workers will only read the setup DataFrame defined by input file */
-  else {
-    // R.parseEval("mysetup <- setup");
-    MPI_Bcast(&dt_differ, 1, MPI_C_BOOL, 0, MPI_COMM_WORLD);
-  }
-
-  params.setDtDiffer(dt_differ);
-
-  // initialize chemistry on all processes
-  // TODO: einlesen einer initial matrix (DataFrame)
-  // std::string init_chemistry_code = "mysetup <-
-  // init_chemistry(setup=mysetup)"; R.parseEval(init_chemistry_code);
-
-  // TODO: Grid anpassen
+  // if (world_rank == 0) { // get timestep vector from
+  // grid_init function ... //
+  std::string master_init_code = "mysetup <- master_init(setup=setup)";
+  R.parseEval(master_init_code);
 
   Grid grid;
+  GridParams g_params(R);
 
-  grid.InitModuleFromParams(GridParams(R));
-  grid.PushbackModuleFlow(poet::DIFFUSION_MODULE_NAME,
-                          poet::BaseChemModule::CHEMISTRY_MODULE_NAME);
-  grid.PushbackModuleFlow(poet::BaseChemModule::CHEMISTRY_MODULE_NAME,
-                          poet::DIFFUSION_MODULE_NAME);
+  grid.InitModuleFromParams(g_params);
+  grid.PushbackModuleFlow(poet::DIFFUSION_MODULE_NAME, CHEMISTRY_MODULE_NAME);
+  grid.PushbackModuleFlow(CHEMISTRY_MODULE_NAME, poet::DIFFUSION_MODULE_NAME);
 
   params.initVectorParams(R, grid.GetSpeciesCount());
 
@@ -203,38 +320,35 @@ int main(int argc, char *argv[]) {
     cout << "CPP: Init done on process with rank " << world_rank << endl;
   }
 
-  MPI_Barrier(MPI_COMM_WORLD);
+  // MPI_Barrier(MPI_COMM_WORLD);
 
   poet::ChemistryParams chem_params(R);
 
   /* THIS IS EXECUTED BY THE MASTER */
-  if (world_rank == 0) {
-    if (world_size == 1) {
-      dSimTime = RunMasterLoop<ChemSeq>(params, R, grid, chem_params);
-    } else {
-      dSimTime = RunMasterLoop<ChemMaster>(params, R, grid, chem_params);
-    }
+  std::string db_path = chem_params.database_path;
+  uint32_t c_size = db_path.size();
+  MPI_Bcast(&c_size, 1, MPI_UINT32_T, 0, MPI_COMM_WORLD);
 
-    cout << "CPP: finished simulation loop" << endl;
+  MPI_Bcast(db_path.data(), c_size, MPI_CHAR, 0, MPI_COMM_WORLD);
+  uint32_t nxyz_master = (world_size == 1 ? grid.GetTotalCellCount() : 1);
 
-    cout << "CPP: start timing profiling" << endl;
+  dSimTime = RunMasterLoop(params, R, grid, chem_params, g_params, nxyz_master);
 
-    R["simtime"] = dSimTime;
-    R.parseEvalQ("profiling$simtime <- simtime");
+  cout << "CPP: finished simulation loop" << endl;
 
-    string r_vis_code;
-    r_vis_code = "saveRDS(profiling, file=paste0(fileout,'/timings.rds'));";
-    R.parseEval(r_vis_code);
+  cout << "CPP: start timing profiling" << endl;
 
-    cout << "CPP: Done! Results are stored as R objects into <"
-         << params.getOutDir() << "/timings.rds>" << endl;
-  }
-  /* THIS IS EXECUTED BY THE WORKERS */
-  else {
-    ChemWorker worker(params, R, grid, dht_comm);
-    worker.InitModule(chem_params);
-    worker.loop();
-  }
+  R["simtime"] = dSimTime;
+  R.parseEvalQ("profiling$simtime <- simtime");
+
+  string r_vis_code;
+  r_vis_code = "saveRDS(profiling, file=paste0(fileout,'/timings.rds'));";
+  R.parseEval(r_vis_code);
+
+  cout << "CPP: Done! Results are stored as R objects into <"
+       << params.getOutDir() << "/timings.rds>" << endl;
+
+  MPI_Barrier(MPI_COMM_WORLD);
 
   cout << "CPP: finished, cleanup of process " << world_rank << endl;
   MPI_Finalize();
diff --git a/app/poet.h.in b/app/poet.h.in
index 5f5279a2e..d98fe41e9 100644
--- a/app/poet.h.in
+++ b/app/poet.h.in
@@ -1,6 +1,10 @@
 #ifndef POET_H
 #define POET_H
 
+#include "poet/ChemistryModule.hpp"
+#include <Rcpp.h>
 const char *poet_version = "@POET_VERSION@";
 
+const char *CHEMISTRY_MODULE_NAME = "state_C";
+
 #endif // POET_H
diff --git a/app/poet_prm.cpp b/app/poet_prm.cpp
new file mode 100644
index 000000000..a5eb690b9
--- /dev/null
+++ b/app/poet_prm.cpp
@@ -0,0 +1,287 @@
+/*
+** Copyright (C) 2018-2021 Alexander Lindemann, Max Luebke (University of
+** Potsdam)
+**
+** Copyright (C) 2018-2022 Marco De Lucia, Max Luebke (GFZ Potsdam)
+**
+** POET is free software; you can redistribute it and/or modify it under the
+** terms of the GNU General Public License as published by the Free Software
+** Foundation; either version 2 of the License, or (at your option) any later
+** version.
+**
+** POET is distributed in the hope that it will be useful, but WITHOUT ANY
+** WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
+** A PARTICULAR PURPOSE. See the GNU General Public License for more details.
+**
+** You should have received a copy of the GNU General Public License along with
+** this program; if not, write to the Free Software Foundation, Inc., 51
+** Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
+*/
+
+#include "poet/ChemistryModule.hpp"
+#include <RInside.h>
+#include <Rcpp.h>
+#include <Rcpp/internal/wrap.h>
+#include <cstdint>
+#include <cstdlib>
+#include <poet/DiffusionModule.hpp>
+#include <poet/Grid.hpp>
+#include <poet/SimParams.hpp>
+
+#include <cstring>
+#include <iostream>
+#include <string>
+#include <vector>
+
+#include <mpi.h>
+#include <poet.h>
+
+using namespace std;
+using namespace poet;
+using namespace Rcpp;
+
+void set_chem_parameters(poet::ChemistryModule &chem, uint32_t wp_size,
+                         const std::string &database_path) {
+  chem.SetErrorHandlerMode(1);
+  chem.SetComponentH2O(false);
+  chem.SetRebalanceFraction(0.5);
+  chem.SetRebalanceByCell(true);
+  chem.UseSolutionDensityVolume(false);
+  chem.SetPartitionUZSolids(false);
+
+  // Set concentration units
+  // 1, mg/L; 2, mol/L; 3, kg/kgs
+  chem.SetUnitsSolution(2);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsPPassemblage(1);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsExchange(1);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsSurface(1);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsGasPhase(1);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsSSassemblage(1);
+  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
+  chem.SetUnitsKinetics(1);
+
+  // Set representative volume
+  std::vector<double> rv;
+  rv.resize(wp_size, 1.0);
+  chem.SetRepresentativeVolume(rv);
+
+  // Set initial porosity
+  std::vector<double> por;
+  por.resize(wp_size, 1);
+  chem.SetPorosity(por);
+
+  // Set initial saturation
+  std::vector<double> sat;
+  sat.resize(wp_size, 1.0);
+  chem.SetSaturation(sat);
+
+  // Load database
+  chem.LoadDatabase(database_path);
+}
+
+inline double RunMasterLoop(SimParams &params, RInside &R, Grid &grid,
+                            ChemistryParams &chem_params,
+                            const GridParams &g_params, uint32_t nxyz_master) {
+
+  DiffusionModule diffusion(poet::DiffusionParams(R), grid);
+  /* Iteration Count is dynamic, retrieving value from R (is only needed by
+   * master for the following loop) */
+  uint32_t maxiter = R.parseEval("mysetup$iterations");
+
+  double sim_time = .0;
+
+  ChemistryModule chem(grid.GetTotalCellCount(), MPI_COMM_WORLD);
+  set_chem_parameters(chem, nxyz_master, chem_params.database_path);
+  chem.RunInitFile(chem_params.input_script);
+
+  chem.SetSelectedOutputOn(true);
+  chem.SetTimeStep(0);
+  chem.RunCells();
+
+  StateMemory *chem_state = grid.RegisterState("state_C", chem.GetPropNames());
+  auto &chem_field = chem_state->mem;
+  chem_field = chem.GetField();
+  /* SIMULATION LOOP */
+
+  double dStartTime = MPI_Wtime();
+  for (uint32_t iter = 1; iter < maxiter + 1; iter++) {
+    uint32_t tick = 0;
+    // cout << "CPP: Evaluating next time step" << endl;
+    // R.parseEvalQ("mysetup <- master_iteration_setup(mysetup)");
+
+    double dt = Rcpp::as<double>(
+        R.parseEval("mysetup$timesteps[" + std::to_string(iter) + "]"));
+    cout << "CPP: Next time step is " << dt << "[s]" << endl;
+
+    /* displaying iteration number, with C++ and R iterator */
+    cout << "CPP: Going through iteration " << iter << endl;
+    cout << "CPP: R's $iter: " << ((uint32_t)(R.parseEval("mysetup$iter")))
+         << ". Iteration" << endl;
+
+    /* run transport */
+    // TODO: transport to diffusion
+    diffusion.simulate(dt);
+
+    grid.PreModuleFieldCopy(tick++);
+
+    cout << "CPP: Chemistry" << endl;
+
+    chem.SetTimeStep(dt);
+
+    chem.SetConcentrations(chem_field);
+    chem.SetTimeStep(dt);
+    chem.RunCells();
+    chem_field = chem.GetField();
+
+    grid.WriteFieldsToR(R);
+    grid.PreModuleFieldCopy(tick++);
+
+    R["req_dt"] = dt;
+    R["simtime"] = (sim_time += dt);
+
+    R.parseEval("mysetup$req_dt <- req_dt");
+    R.parseEval("mysetup$simtime <- simtime");
+
+    // MDL master_iteration_end just writes on disk state_T and
+    // state_C after every iteration if the cmdline option
+    // --ignore-results is not given (and thus the R variable
+    // store_result is TRUE)
+    R.parseEvalQ("mysetup <- master_iteration_end(setup=mysetup)");
+
+    cout << endl
+         << "CPP: End of *coupling* iteration " << iter << "/" << maxiter
+         << endl
+         << endl;
+
+    // MPI_Barrier(MPI_COMM_WORLD);
+
+  } // END SIMULATION LOOP
+
+  R.parseEvalQ("profiling <- list()");
+
+  R["simtime_chemistry"] = chem.GetChemistryTime();
+  R.parseEvalQ("profiling$simtime_chemistry <- simtime_chemistry");
+
+  chem.MpiWorkerBreak();
+  diffusion.end();
+
+  return MPI_Wtime() - dStartTime;
+}
+
+int main(int argc, char *argv[]) {
+  double dSimTime, sim_end;
+
+  int world_size, world_rank;
+
+  MPI_Init(&argc, &argv);
+
+  MPI_Comm_size(MPI_COMM_WORLD, &world_size);
+
+  MPI_Comm_rank(MPI_COMM_WORLD, &world_rank);
+
+  if (world_rank == 0) {
+    cout << "Running POET in version " << poet_version << endl << endl;
+  }
+
+  if (world_rank > 0) {
+    {
+      uint32_t nxyz;
+      MPI_Bcast(&nxyz, 1, MPI_UINT32_T, 0, MPI_COMM_WORLD);
+      ChemistryModule worker(nxyz, MPI_COMM_WORLD);
+      worker.MpiWorker();
+    }
+
+    MPI_Barrier(MPI_COMM_WORLD);
+    cout << "CPP: finished, cleanup of process " << world_rank << endl;
+    MPI_Finalize();
+
+    return EXIT_SUCCESS;
+  }
+
+  /* initialize R runtime */
+  RInside R(argc, argv);
+
+  /*Loading Dependencies*/
+  // TODO: kann raus
+  std::string r_load_dependencies = "source('../R_lib/kin_r_library.R');";
+  R.parseEvalQ(r_load_dependencies);
+
+  SimParams params(world_rank, world_size);
+  int pret = params.parseFromCmdl(argv, R);
+
+  if (pret == poet::PARSER_ERROR) {
+    MPI_Finalize();
+    return EXIT_FAILURE;
+  } else if (pret == poet::PARSER_HELP) {
+    MPI_Finalize();
+    return EXIT_SUCCESS;
+  }
+
+  cout << "CPP: R Init (RInside) on process " << world_rank << endl;
+
+  R.parseEvalQ("mysetup <- setup");
+  // if (world_rank == 0) { // get timestep vector from
+  // grid_init function ... //
+  std::string master_init_code = "mysetup <- master_init(setup=setup)";
+  R.parseEval(master_init_code);
+
+  Grid grid;
+  GridParams g_params(R);
+
+  grid.InitModuleFromParams(g_params);
+  grid.PushbackModuleFlow(poet::DIFFUSION_MODULE_NAME, CHEMISTRY_MODULE_NAME);
+  grid.PushbackModuleFlow(CHEMISTRY_MODULE_NAME, poet::DIFFUSION_MODULE_NAME);
+
+  params.initVectorParams(R, grid.GetSpeciesCount());
+
+  // MDL: store all parameters
+  if (world_rank == 0) {
+    cout << "CPP: Calling R Function to store calling parameters" << endl;
+    R.parseEvalQ("StoreSetup(setup=mysetup)");
+  }
+
+  if (world_rank == 0) {
+    cout << "CPP: Init done on process with rank " << world_rank << endl;
+  }
+
+  // MPI_Barrier(MPI_COMM_WORLD);
+
+  poet::ChemistryParams chem_params(R);
+
+  /* THIS IS EXECUTED BY THE MASTER */
+  uint32_t nxyz = grid.GetTotalCellCount();
+  MPI_Bcast(&nxyz, 1, MPI_UINT32_T, 0, MPI_COMM_WORLD);
+  uint32_t nxyz_master = grid.GetTotalCellCount();
+
+  dSimTime = RunMasterLoop(params, R, grid, chem_params, g_params, nxyz_master);
+
+  cout << "CPP: finished simulation loop" << endl;
+
+  cout << "CPP: start timing profiling" << endl;
+
+  R["simtime"] = dSimTime;
+  R.parseEvalQ("profiling$simtime <- simtime");
+
+  string r_vis_code;
+  r_vis_code = "saveRDS(profiling, file=paste0(fileout,'/timings.rds'));";
+  R.parseEval(r_vis_code);
+
+  cout << "CPP: Done! Results are stored as R objects into <"
+       << params.getOutDir() << "/timings.rds>" << endl;
+
+  MPI_Barrier(MPI_COMM_WORLD);
+
+  cout << "CPP: finished, cleanup of process " << world_rank << endl;
+  MPI_Finalize();
+
+  if (world_rank == 0) {
+    cout << "CPP: done, bye!" << endl;
+  }
+
+  exit(0);
+}
diff --git a/bench/dolo_diffu_inner/dolo_inner.pqi b/bench/dolo_diffu_inner/dolo_inner.pqi
index a0d247542..99e3a2f89 100644
--- a/bench/dolo_diffu_inner/dolo_inner.pqi
+++ b/bench/dolo_diffu_inner/dolo_inner.pqi
@@ -1,13 +1,6 @@
 SELECTED_OUTPUT
          -high_precision true
          -reset false
-         -time
-         -soln
-         -temperature true
-         -water true
-         -pH
-         -pe
-         -totals C Ca Cl Mg
          -kinetic_reactants Calcite Dolomite
          -equilibrium O2g
 
diff --git a/bench/surfex/SMILE_2021_11_01_TH.dat b/bench/surfex/SMILE_2021_11_01_TH.dat
new file mode 100644
index 000000000..f9f3e8475
--- /dev/null
+++ b/bench/surfex/SMILE_2021_11_01_TH.dat
@@ -0,0 +1,3718 @@
+#        		SMILE Thermodynamic Database (EDH version)
+#
+#  Project: SMILE                          				      Version 01-November-2021
+##################################################################################################################################
+#
+# This thermodynamic database has been developed by Helmholtz-Zentrum Dresden-Rossendorf and GRS Braunschweig for the BMWi founded projects:
+#
+#	- SMILE: "Smart-Kd in der Langzeitsicherheitsanalyse - Anwendungen" (Contract Nos. 02E11668B)
+# 	- WEIMAR: "Further Development of the Smart Kd-Concept for Long-Term Safety Assessment" (Contract Nos. 02 E 10518 + 02 E 11072A)
+#	- ESTRAL: "Realistic Integrataion of Sorption Processes in Transport Programs for long-term Safety Analysis" (Contract Nos. 02 E 10528 + 02 E 11072B)
+# 
+# For the geochemical calculations within this projects two separate thermodynamic databases were created (dependent on the salinity of the groundwater solutions): 
+# 
+#  (I) The EDH version for groundwater solutions with ionic strength lower than 0.5 mol L-1. This database
+#      based on the actual PSI/Nagra Chemical Thermodynamic Database Version 12/07 (PSI/Nagra TDB 12/07) formatted for 
+#      PHREEQC /Thoenen et al. 2014/ considering the Davies approach /Davies, 1962/ to represent ion-ion interactions 
+#      based on the Extended Debye-Hückel Theory (EDH) with updated values from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+# 
+# (II) The Pitzer version (PIT.dat) for high saline solutions using the Pitzer formalism. 
+#
+# For the projects the site-specific minerals and matrix elements of the sedimentary rock above the repository site Gorleben 
+# and actinides and fission products relevant in the context of a nuclear waste repository are important and considered in the database. 
+# So far only parameters for T=298.15 K are provided. Relevant thermodynamic data which are not included or not actual in the PSI/Nagra TDB 12/07 
+# were taken from either other databases, original literature or own batch experiments and were clearly commented in the database 
+# and listed here (not relevent date or not recommended data wer commented out, e.g. Graphite, Molybdenum, Niob, Palladium, Tin). 
+# 
+# In general the data can be divided into three groups: 
+#
+# (1) Thermodynamic data for aqueous element species
+#	- Fe+2/Fe+3 were updated from NEA TDB Vol. 13a [Lemire et al., 2013]
+#	- Mg+2 (MgPO4-, MgHPO4, MgCl+ & MgH2PO4) complexes were added from the LLNL database
+#	- MgOH+ was updated from [Brown & Ekberg, 2016]
+#	- Mn+3, MnO4-2, MnO4-
+#	- U, Np and Am(III) data were updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) and THEREDA Release 2020 (for U)
+#
+# (2) Solubility data for site-specific Minerals:
+# 	- Fe+2/Fe+3-solid phases were updated from NEA TDB Vol. 13a [Lemire et al., 2013]
+#	- Albite, Anorthite, Chlorite, Illite and Montmorillonite were included from the ANDRA Database
+#   	  ThermoChimie [Giffaut et al., 2014]. Thereby, for Albite, only Albite-low was used, being stable below
+#   	  700°C with an ordered Si-Al arrangement.
+# 	- K-Feldspar (Orthoclase) were calculated from logK(T)-functions published in Stefánsson and Arnórsson (2000) for Microcline.
+# 	- Muscovite were taken from Richter et al. (2016).
+#	- generic Gibbsite phase 'Gibbsite(gen)' from own fit to experimental Gorleben data
+#	- amorphous Gibbsite phase from Lindsay (1979)
+#	- U, Np and Am(III) data were updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) and THEREDA Release 2020 (for U)
+#
+# (3) Thermodynamic sorption data for representative sorbates (pair of element and minerals):
+#	- Surface complexation data (SCM), e.g. protolysis constants (pK-values), stability constants (log K-values) 
+#	  and reaction equations were taken from the thermodynamic sorption database RES³T (Rossendorf Expert System 
+#	  for Surface and Sorption Thermodynamics; [Brendler et al. 2003], full bibliographic references are 
+#	  available at http://www.hzdr.de/res3t).
+#	- Missing SCM data are derived from batch experiments by GRS & HZDR.
+#	- primary the Diffuse Double Layer Model (DDL) is preferred, but in case of no/scarce SCM data sets
+#	  additionally other SCM models are used
+#	- generic sites (»XOH) are prefered (with no differentiation between strong and weak sites)
+#	- Following Kulik (2006, 2002) the protolysis and stability constants were normalised to a reference surface 
+#	  site density of 2.31 nm-2 as recommended by Davis and Kent (1990). 
+#	- All SCM-values were corrected to infinite dilution (ionic strength 0) using the Davies equation (Davies, 1962). 
+#	- The solid surface binding sites are essential components and their abbreviations correspond to the international 
+#	  code after Whitney and Evans (2010), e. g. for quartz: =Qz-OH2+.
+#
+#
+# References:
+#
+# Altmaier, M., Brendler, V, Bosbach, D., Kienzler, B., Marquardt, C. M., Neck, V., Richter, A., 2004. Sichtung, Zusammenstellung 
+#	und Bewertung von Daten zur geochemischen Modellierung. Forschungszentrum Karlsruhe, Report FZK - INE 002/04, (2004), 520 pp.
+#
+# Brendler, V., Vahle, A., Arnold, T., Bernhard, G., Fanghänel, T., 2003. RES³T-Rossendorf expert system for surface and sorption 
+#	thermodynamics. J. Cont. Hydrol., 61, 281-291.
+#
+# Brown, P.L., Ekberg, C., 2016, Hydrolysis of Metal Ions, Vol. 1, John Wiley & Sons, 952pp.
+#
+# Cornell, R.M., Schwertmann, U., 2003. The iron oxides - structure, properties, reactions, occurrences and uses.
+#    	2nd edition, Wiley-VCH, Weinheim, 185-220.
+#
+# Davies, C. W., 1962. Ion Association. Butterworths, Washington.
+#
+# Davis, J.A., Kent, D.B., 1990. Surface complexation modeling in aqueous geochemistry, in: Hochella, M.F., White, A.F. (Eds.), 
+#	Mineral-Water Interface Geochemistry. Reviews in Mineralogy, Vol. 23. MSA, Washington, D.C., pp. 177-258.
+#
+# Giffaut, E., Grivé, M., Blanc, P., Viellard, P., Colàs, E., Gailhanou, H., Gaboreau, S., Marty, N., Madé, B., Duro, L., (2014).
+#    	Andra thermodynamic database for performance assessment: ThermoChimie. Appl. Geochem. 49, 225-236.
+#
+# Guillaumont, R., Fanghaenel, T., Fuger, J., Grenthe, I., Neck, V., Palmer, D.A., Rand, M.H. (2003).
+#    	Vol. 5. Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium.
+#     	OECD Nuclear Energy Agency Data Bank, Eds., North Holland Elsevier Science Publishers B.V., Amsterdam, The Netherlands.
+#
+# Grenthe et al. (2020). Vol. 14. Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium, 
+#	OECD Nuclear Energy Agency Data Bank, Eds., OECD Publications, Paris, France. 
+#
+# Kulik, D.A., 2002. Sorption modelling by Gibbs energy minimisation: Towards a uniform thermodynamic database for surface complexes 
+#	of radionuclides. Radiochim. Acta 90, 815-832.
+#
+# Kulik, D.A., 2006. Standard molar Gibbs energies and activity coefficients of surface complexes on mineral-water interfaces 
+#	(thermodynamic insights), in: Lützenkirchen, J. (Eds.), Surface complexation modelling. Academic Press, Amsterdam, pp. 171-250.
+#
+# Lemire, R.J., Berner, U., Musikas, C., Palmer, D.A., Taylor, P., Tochiyama, O. (2013).
+#    	Vol. 13a. Chemical Thermodynamics of Iron, Part 1. OECD Nuclear Energy Agency Data Bank, Eds., OECD Publications,
+#    	Issy-les-Moulineaux, France.
+#
+# Lindsay, W.L., 1979. Chemical equilibria in soils. John Wiley & Sons, New York.
+#
+# Richter, C., 2015. Sorption of environmentally relevant radionuclides (U(VI), Np(V)) and lanthanides (Nd(III)) on feldspar and mica. 
+#	Doctoral thesis, TU Dresden (available at: https://www.hzdr.de/db/Cms?pNid=2850).
+#
+# Richter, C., Müller, K., Drobot, B., Steudtner, R., Großmann, K., Stockmann, M., Brendler, V., 2016. Macroscopic and spectroscopic 
+#	characterization of uranium(VI) sorption onto orthoclase and muscovite and the influence of competing Ca2+.
+#	Geochim. Cosmochim. Acta, 189, 143-157.
+#
+# Stefánsson, A., Arnórsson, S., 2000. Feldspar saturation state in natural waters. Geochim. Cosmochim. Acta, 64, 2567-84.
+#
+# Thoenen T., Hummel W., Berner U., Curti E., 2014. The PSI/Nagra Chemical Thermodynamic Database 12/07, PSI Report 14-04. 
+#    	available for download at http://www.psi.ch/les/database
+#
+# Whitney, D. L., Evans, B. W., 2010. Abbreviations for names of rock-forming minerals. Amer. Mineral. 95, 185-187.
+#
+# 
+#
+########################################################################################################################
+# Original PSI/NAGRA TDB 12/07  
+#
+# PSI/Nagra Thermochemical Database Version 12/07                            LAST MOD. 11-JUN-2015
+# PSINA_110615_DAV_s.dat
+#
+# The documentation for this database is available on http://www.psi.ch/les/database.
+#
+# Change history -----------------------------------------------------------------------------------
+# PSINA_120110_DAV_s.dat
+#   12-JAN-2010 : Added Becquerelite and Compreignacite to PSINA_060110_DAV_s.dat
+# PSINA_050710_DAV_s.dat
+#   05-JULY-2010: Added CmSCN+2 to PSINA_120110_DAV_s.dat 
+#   05-JULY-2010: Added NpO2SCN to PSINA_120110_DAV_s.dat
+# PSINA_050710_rev_DAV_s.dat 
+#   14-FEB-2011 : Sn: Changed incorrect formula (for conversion from mass to mole units) and 
+#                     incorrect elemental gfw in PSINA_050710_DAV.dat and PSINA_050710_DAV_s.dat
+#   14-FEB-2011 : Added NpSiO(OH)3+2 to PSINA_050710_DAV_s.dat
+#   14-FEB-2011 : Added USiO4(s) to PSINA_050710_DAV_s.dat
+#   20-FEB-2011 : corrected log_k for UO2(am,hyd) (from -1.5 to 1.5) in PSINA_050710_DAV.dat
+#                 and PSINA_050710_DAV_s.dat
+# PSINA_290714_DAV_s.dat
+#   29-JUL-2014 : Added I(+5) to the SOLUTION_MASTER_SPECIES
+#                 corrected log_k for I2 (wrong sign)
+#                 corrected log_k for IO3- (from -122.0400 to -101.0900)
+#                 changed some comments
+# PSINA_110615_DAV_s.dat
+#    11-JUN-2015: Changed references to PSI reports and added comment concerning documentation,
+#                 deleted warning concerning use of database at temperatures other than 25ûC
+#---------------------------------------------------------------------------------------------------
+#
+# ACTIVITY COEFFICIENTS:
+#
+# This version of the database uses the Davies equation for the calculation of activity coefficients.
+# -gamma     0.00     0.00   for neutral species ensures that the activity coefficients 
+#                            are equal to one.
+#
+# TEMPERATURE:
+#
+# This version of the database only contains logK-data for 25ûC
+#
+# DOCUMENTATION:
+#
+# NAGRA NTB 91-17:  Pearson F.J., Berner U. (1992): Nagra Thermochemical Data Base I. Core Data,
+#                   Nagra NTB 91-17.
+#                     available for download at http://www.nagra.ch/de/downloadcenter.htm
+# NAGRA NTB 91-18:  Pearson F.J., Berner U., Hummel W. (1992): Nagra Thermochemical Data Base
+#                   II. Supplemental Data, Nagra NTB 91-18.
+#                     available for download at http://www.nagra.ch/de/downloadcenter.htm  
+# NAGRA NTB 02-16:  Hummel W., Berner U., Curti E., Pearson F.J., Thoenen T. (2002): Nagra/PSI
+#                   Chemical Thermodynamic Database 01/01, Nagra NTB 02-16.
+#                     available for download at http://www.nagra.ch/de/downloadcenter.htm  
+# PSI Report 14-04: Thoenen T., Hummel W., Berner U., Curti E. (2014): The PSI/Nagra Chemical 
+#                   Thermodynamic Database 12/07, PSI Report 14-04.
+#                     available for download at http://www.psi.ch/les/database  
+#
+#---------------------------------------------------------------------------------------------------
+#
+SOLUTION_MASTER_SPECIES
+#                                                                                                      
+#        ATOMIC WEIGHTS                                                                                
+#        Naturally occurring elements: IUPAC 1993 Table 1 rounded to 0.001                              
+#        Radioelements: Mass number of longest-lived isotope                                           
+#                                                                                                      
+#                                                                                                      
+#
+#  elemen     species        alk   gfw_formula element_gfw atomic Disposition           Source of data 
+#                                                          number   PMATCHC    
+#
+H               H+          -1.0        H         1.008   #   1       Ele              NAGRA NTB 91-17   
+H(0)            H2           0.0        H                 #          Ma(S)             NAGRA NTB 91-17  
+H(1)            H+          -1.0        H                 #          Ma(P)             NAGRA NTB 91-17 
+E               e-           0.0        0.0        0.0    #          Ma(P)             NAGRA NTB 91-17 
+O               H2O          0.0        O        15.999   #   8       Ele              NAGRA NTB 91-17 
+O(0)            O2           0.0        O                 #          Ma(S)             NAGRA NTB 91-17 
+O(-2)           H2O          0.0        O                 #          Ma(P)             NAGRA NTB 91-17 
+Al             Al+3          0.0        Al       26.982   #  13    Ele, Ma(P)          NAGRA NTB 02-16 
+Am             Am+3          0.0        Am         243    #  95    Ele, Ma(P)          PSI Report 14-04 
+Am(3)          Am+3          0.0        Am                #                            PSI Report 14-04
+Am(5)          AmO2+         0.0        Am                #                            PSI Report 14-04
+As            HAsO4-2        0.0        As       74.922   #  33       Ele              NAGRA NTB 91-17 
+As(3)         As(OH)3        0.0        As                #          Ma(S)             NAGRA NTB 91-17 
+As(5)         HAsO4-2        1.0        As                #          Ma(P)             NAGRA NTB 91-17      
+B             B(OH)3         0.0        B        10.812   #   5      Ma(P)             NAGRA NTB 91-18   
+Ba             Ba+2          0.0        Ba       137.328  #  56      Ma(P)             NAGRA NTB 91-17   
+Br              Br-          0.0        Br       79.904   #  35      Ma(P)             NAGRA NTB 91-17 
+C              HCO3-         1.0        C        12.011   #   6       Ele              NAGRA NTB 91-17 
+C(+4)          HCO3-         1.0      HCO3-               #          Ma(P)             NAGRA NTB 91-17 
+C(-4)           CH4          0.0       CH4                #          Ma(S)             NAGRA NTB 91-17 
+Alkalinity     HCO3-         1.0      HCO3-      61.016   #                            NAGRA NTB 91-17
+Ca             Ca+2          0.0        Ca       40.078   #  20      Ma(P)             NAGRA NTB 91-17 
+Cl              Cl-          0.0        Cl       35.453   #  17      Ma(P)             NAGRA NTB 91-17 
+Cm             Cm+3          0.0        Cm         247    #                            PSI Report 14-04
+Cs              Cs+          0.0        Cs      132.905   #  55      Ma(P)             Master Species only
+Eu             Eu+3          0.0        Eu       151.966  #  63       Ele              Replaced with Data from ANDRA TDB ThermoChimie 
+Eu(2)          Eu+2          0.0        Eu                #          Ma(S)             Replaced with Data from ANDRA TDB ThermoChimie 
+Eu(3)          Eu+3          0.0        Eu                #          Ma(P)             Replaced with Data from ANDRA TDB ThermoChimie 
+F               F-           0.0        F        18.998   #   9      Ma(P)             NAGRA NTB 91-17 
+Fe             Fe+2          0.0        Fe       55.845   #  26       Ele              NAGRA NTB 91-18 
+Fe(2)          Fe+2          0.0        Fe                #          Ma(P)             NAGRA NTB 91-18  
+Fe(3)          Fe+3          0.0        Fe                #          Ma(S)             NAGRA NTB 91-18  
+I               I-           0.0        I        126.904  #  53       Ele              NAGRA NTB 91-18  
+I(-1)           I-           0.0        I                 #          Ma(P)             NAGRA NTB 91-18  
+I(0)            I2           0.0        I                 #          Ma(S)             NAGRA NTB 91-18 
+I(+5)          IO3-          0.0        I                 #                            PSI Report 14-04            
+K               K+           0.0        K        39.098   #  19      Ma(P)             NAGRA NTB 91-17 
+Li              Li+          0.0        Li        6.941   #   6      Ma(P)             NAGRA NTB 91-17 
+Mg             Mg+2          0.0        Mg       24.305   #  12      Ma(P)             NAGRA NTB 91-17 & LLNL
+Mn             Mn+2          0.0        Mn       54.938   #  25      Ma(P)             NAGRA NTB 91-18 
+Mn(2)          Mn+2          0.0        Mn                #			       
+#Mn(3)         Mn+3          0.0        Mn                #			       
+#Mn(4)         Mn+4          0.0        Mn                #			       
+#Mn(6)         MnO4-2        0.0        Mn                #			       
+#Mn(7)         MnO4-         0.0        Mn                #			       
+Mo            MoO4-2         0.0        Mo       95.941   #  42      Ma(P)             NAGRA NTB 91-18  
+N              NO3-          0.0        N        14.007   #   7       Ele              NAGRA NTB 91-17  
+N(-5)          HCN           0.0       HCN                #                            PSI Report 14-04
+N(-3)          NH4+          0.0       NH4                #          Ma(S)             NAGRA NTB 91-17
+N(-1)          SCN-          0.0       SCN-               #                            PSI Report 14-04
+N(0)            N2           0.0        N2                #          Ma(S)             NAGRA NTB 91-17 
+N(5)           NO3-          0.0       NO3                #          Ma(P)             NAGRA NTB 91-17 
+Na              Na+          0.0        Na        22.99   #  11      Ma(P)             NAGRA NTB 91-17 
+Nb             NbO3-         0.0        Nb       92.906   #  41      Ma(P)             NAGRA NTB 91-18  
+Nd	      Nd+3	     0.0	Nd	 144.24   #  60			       Included from LLNL database
+Nd(3)	      Nd+3	     0.0	Nd					       Included from LLNL database
+Ni             Ni+2          0.0        Ni       58.693   #  28    Ele, Ma(P)          PSI Report 14-04 
+Np            NpO2+2         0.0        Np         237    #  93       Ele              PSI Report 14-04 
+Np(3)          Np+3          0.0        Np                #          Ma(S)             PSI Report 14-04 
+Np(4)          Np+4          0.0        Np                #          Ma(S)             PSI Report 14-04 
+Np(5)          NpO2+         0.0        Np                #          Ma(S)             PSI Report 14-04 
+Np(6)         NpO2+2         0.0        Np                #          Ma(P)             PSI Report 14-04 
+P             HPO4-2         1.0        P        30.974   #  15      Ma(P)             NAGRA NTB 91-17  
+Pd             Pd+2          0.0        Pd       106.421  #  46    Ele, Ma(P)          NAGRA NTB 02-16 
+Pu            PuO2+2         0.0        Pu         242    #  94       Ele              PSI Report 14-04 
+Pu(3)          Pu+3          0.0        Pu                #          Ma(S)             PSI Report 14-04 
+Pu(4)          Pu+4          0.0        Pu                #          Ma(S)             PSI Report 14-04 
+Pu(5)          PuO2+         0.0        Pu                #          Ma(S)             PSI Report 14-04 
+Pu(6)         PuO2+2         0.0        Pu                #          Ma(P)             PSI Report 14-04 
+Ra             Ra+2          0.0        Ra         226    #  88    Ele, Ma(P)          NAGRA NTB 02-16 
+S              SO4-2         0.0        S        32.067   #  16       Ele              NAGRA NTB 91-17 
+S(-2)           HS-          1.0        HS                #          Ma(S)             NAGRA NTB 02-16 
+S(2)          S2O3-2         0.0       S2O3               #          Ma(S)             NAGRA NTB 91-18  
+S(4)          SO3-2          0.0       SO3                #          Ma(S)             NAGRA NTB 91-18  
+S(6)           SO4-2         0.0       SO4                #          Ma(P)             NAGRA NTB 91-18  
+Se            SeO3-2         0.0        Se       78.963   #  34       Ele              PSI Report 14-04 
+Se(4)         SeO3-2         0.0        Se                #          Ma(P)             PSI Report 14-04 
+Se(-2)         H2Se          0.0        Se                #          Ma(S)             PSI Report 14-04 
+Se(6)         HSeO4-         0.0        Se                #          Ma(S)             PSI Report 14-04 
+Si            Si(OH)4        0.0        Si       28.086   #  14    Ele, Ma(P)          PSI Report 14-04 
+Tn             Tn+2          0.0        Tn       118.711  #  50    Ele, Ma(P)          NAGRA NTB 02-16 
+Sn            Sn(OH)4        0.0        Sn       118.711  #          Ma(P)             NAGRA NTB 02-16 
+Sr             Sr+2          0.0        Sr       87.621   #  38      Ma(P)             NAGRA NTB 91-17
+Tc             TcO4-         0.0        Tc         98     #  43       Ele              PSI Report 14-04 
+Tc(7)          TcO4-         0.0       TcO4               #          Ma(P)             PSI Report 14-04 
+Tc(4)        TcO(OH)2       -1.0     TcO(OH)2             #          Ma(S)             PSI Report 14-04 
+Th             Th+4          0.0        Th       232.038  #  90    Ele, Ma(P)          PSI Report 14-04 
+U              UO2+2         0.0        U        238.029  #  92       Ele              PSI Report 14-04 
+U(4)            U+4          0.0        U                 #          Ma(S)             PSI Report 14-04 
+U(5)           UO2+          0.0        U                 #          Ma(S)             PSI Report 14-04 
+U(6)           UO2+2         0.0       UO2                #          Ma(P)             PSI Report 14-04 
+Zr             Zr+4          0.0        Zr       91.224   #  40    Ele, Ma(P)          PSI Report 14-04 
+
+
+SOLUTION_SPECIES
+
+# PMATCH MASTER SPECIES
+# -Vm values for relevant elements/species are implemented from phreeqc.dat: C, Ca, Cl, K, Mg, Na, S                              
+
+H+                 = H+                
+    log_k      0.0
+    -dw	       9.31e-9 # phreeqc.dat, The dw parameters are defined in ref. 3.
+
+e-                 = e-                
+    log_k      0.0
+    -gamma     0.00     0.00 
+
+H2O                = H2O               
+    log_k      0.0
+    -gamma     0.00     0.00 
+
+Al+3               = Al+3              
+    log_k      0.0
+
+Am+3               = Am+3              
+    log_k      0.0
+
+HAsO4-2            = HAsO4-2           
+    log_k      0.0
+
+B(OH)3             = B(OH)3            
+    log_k      0.0
+    -gamma     0.00     0.00 
+
+Ba+2               = Ba+2              
+    log_k      0.0
+
+Br-                = Br-               
+    log_k      0.0
+
+HCO3-              = HCO3-             
+    log_k      0.0
+     -Vm  8.472  0  -11.5  0  1.56  0  0  146  3.16e-3  1 # ref. 1
+     # from phreeqc.dat: CO3-2 + H+ = HCO3-
+    -dw	       1.18e-9   # phreeqc.dat
+
+Ca+2               = Ca+2              
+    log_k      0.0
+    -Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # ref. 1
+    -dw	       7.93e-10  # phreeqc.dat
+
+Cl-                = Cl-
+    log_k      0.0
+     -Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1 # ref. 1
+    -dw	       2.03e-9   # phreeqc.dat
+
+Cm+3               = Cm+3              
+    log_k      0.0
+
+Cs+                = Cs+               
+    log_k      0.0
+
+Eu+3               = Eu+3              
+    log_k      0.0
+
+F-                 = F-                
+    log_k      0.0
+
+Fe+2               = Fe+2              
+    log_k      0.0
+    -dw	       7.19e-10   # phreeqc.dat
+
+I-                 = I-                
+    log_k      0.0
+
+K+                 = K+                
+    log_k      0.0
+     -Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1 # ref. 1
+    -dw	       1.96e-9  # phreeqc.dat
+
+Li+                = Li+               
+    log_k      0.0
+
+Mg+2               = Mg+2              
+    log_k      0.0
+     -Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1 # ref. 1
+    -dw	       7.05e-10  # phreeqc.dat
+
+Mn+2               = Mn+2              
+    log_k      0.0
+
+MoO4-2             = MoO4-2            
+    log_k      0.0
+
+NO3-               = NO3-              
+    log_k      0.0
+
+Na+                = Na+               
+    log_k      0.0
+     -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566 # ref. 1
+    -dw	       1.33e-9     # phreeqc.dat
+
+NbO3-              = NbO3-             
+    log_k      0.0
+
+Nd+3		   = Nd+3
+     log_k	0.0
+
+Ni+2               = Ni+2              
+    log_k      0.0
+
+NpO2+2             = NpO2+2            
+    log_k      0.0
+
+HPO4-2             = HPO4-2            
+    log_k      0.0
+    -dw	       6.9e-10       # phreeqc.dat
+
+Pd+2               = Pd+2              
+    log_k      0.0
+
+PuO2+2             = PuO2+2            
+    log_k      0.0
+
+Ra+2               = Ra+2              
+    log_k      0.0
+
+SO4-2              = SO4-2             
+    log_k      0.0
+    -Vm  8.0  2.3  -46.04  6.245  3.82  0  0  0  0  1 # ref. 1
+    -dw        1.07e-9  # phreeqc.dat
+
+SeO3-2             = SeO3-2            
+    log_k      0.0
+
+Si(OH)4            = Si(OH)4           
+    log_k      0.0
+    -gamma     0.00     0.00 
+
+Tn+2               = Tn+2              
+    log_k      0.0
+
+Sn(OH)4            = Sn(OH)4           
+    log_k      0.0
+    -gamma     0.00     0.00 
+
+Sr+2               = Sr+2              
+    log_k      0.0
+    -dw	       7.94e-10    # phreeqc.dat  
+
+TcO4-              = TcO4-             
+    log_k      0.0
+
+Th+4               = Th+4              
+    log_k      0.0
+
+UO2+2              = UO2+2             
+    log_k      0.0
+    -dw        7.659e-10        # Kerisit & Liu (2010)
+
+Zr+4               = Zr+4              
+    log_k      0.0
+
+
+# PMATCH SECONDARY MASTER SPECIES
+
+# Se     Redox
+##############
+
+ +1.000SeO3-2             +1.000H2O                -1.000H+                 -2.000e-                 = HSeO4-                
+    log_k     -26.3000 
+
+ +1.000SeO3-2             +8.000H+                 +6.000e-                 -3.000H2O                = H2Se                  
+    log_k      57.4000 
+    -gamma      0.00     0.00 
+
+ +1.000HCN                +1.000SeO3-2             +5.000H+                 +4.000e-                 -3.000H2O                = SeCN-                 
+    log_k      57.3000 
+
+# Tc     Redox
+##############
+
+ +1.000TcO4-              +4.000H+                 +3.000e-                 -1.000H2O                = TcO(OH)2              
+    log_k      29.4000 
+    -gamma      0.00     0.00 
+
+# Eu     Redox
+##############
+
+ +1.000Eu+3               +1.000e-                 = Eu+2                  
+    log_k      -5.9200 
+
+# U      Redox
+##############
+
+ +1.000UO2+2              +4.000H+                 +2.000e-                 -2.000H2O                = U+4                   
+    log_k       9.0380 
+  -dw        7.659e-10        # assumption: analogous to UO2+2, from Kerisit & Liu (2010)
+
+ +1.000UO2+2              +1.000e-                 = UO2+                  
+    log_k       1.4840 
+  -dw        7.659e-10        # assumption: analogous to UO2+2, from Kerisit & Liu (2010)
+
+# Np     Redox
+##############
+
+  +1.000NpO2+2             +4.000H+                 +3.000e-                 -2.000H2O                = Np+3                  
+    log_k      33.5000 
+
+ +1.000NpO2+2             +4.000H+                 +2.000e-                 -2.000H2O                = Np+4                  
+    log_k      29.8000 
+
+ +1.000NpO2+2             +1.000e-                 = NpO2+                 
+    log_k      19.5900 
+
+# Pu     Redox
+##############
+
+ +1.000PuO2+2             +4.000H+                 +3.000e-                 -2.000H2O                = Pu+3                  
+    log_k      50.9700 
+
+ +1.000PuO2+2             +4.000H+                 +2.000e-                 -2.000H2O                = Pu+4                  
+    log_k      33.2800 
+
+ +1.000PuO2+2             +1.000e-                 = PuO2+                 
+    log_k      15.8200 
+
+# Am     Redox
+##############
+
+ +1.000Am+3               +2.000H2O                -4.000H+                 -2.000e-                 = AmO2+                 
+    log_k     -59.7000 
+
+# Rest   Redox
+##############
+
+ +2.000H+                 +2.000e-                 = H2                    
+    log_k      -3.1054 
+    -gamma      0.00     0.00 
+    -dw	        5.13e-9     # phreeqc.dat
+
+ +2.000H2O                -4.000H+                 -4.000e-                 = O2                    
+    log_k     -85.9841 
+    -gamma      0.00     0.00 
+    -Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+    -dw	        2.35e-9    # phreeqc.dat 
+
+ +1.000HAsO4-2            +4.000H+                 +2.000e-                 -1.000H2O                = As(OH)3               
+    log_k      28.4412 
+    -gamma      0.00     0.00 
+
+ +1.000HCO3-              +9.000H+                 +8.000e-                 -3.000H2O                = CH4                   
+    log_k      27.8486 
+    -gamma      0.00     0.00 
+    -dw         1.85e-9    # phreeqc.dat 
+
+ +2.000NO3-              +12.000H+                +10.000e-                 -6.000H2O                = N2                    
+    log_k     207.2627 
+    -gamma      0.00     0.00 
+
+ +1.000NO3-              +10.000H+                 +8.000e-                 -3.000H2O                = NH4+                  
+    log_k     119.1344 
+
+ +2.000SO4-2             +10.000H+                 +8.000e-                 -5.000H2O                = S2O3-2                
+    log_k      38.0140 
+#   bug: log_k entered manually
+
+ +1.000SO4-2              +2.000H+                 +2.000e-                 -1.000H2O                = SO3-2                 
+    log_k      -3.3970 
+#   bug: log_k entered manually
+
+ +1.000SO4-2              +9.000H+                 +8.000e-                 -4.000H2O                = HS-                   
+    log_k      33.6900 
+    -dw	        1.73e-9     # phreeqc.dat
+
+# +1.000Fe+2               -1.000e-                 = Fe+3                  
+#    log_k     -13.0200 
+
+ +2.000I-                 -2.000e-                 = I2                    
+    log_k     -20.9500 
+    -gamma      0.00     0.00 
+
+ +0.500I2                 +3.000H2O                -6.000H+                 -5.000e-                 = IO3-                  
+    log_k    -101.0900 
+
++13.000H+                 +1.000CO3-2              +1.000NO3-              +10.000e-                 -6.000H2O                = HCN                   
+    log_k     117.3360 
+    -gamma      0.00     0.00 
+
+ +1.000HCN                +1.000HS-                -2.000e-                 -2.000H+                 = SCN-                  
+    log_k       5.9410 
+
+# Convenience
+#############
+
+ +1.000H2O                -1.000H+                 = OH-                   
+    log_k     -13.9995 
+     -Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
+     # from phreec.dat: H2O = OH- + H+
+    -dw	        5.27e-9     # phreeqc.dat
+
+ +1.000H+                 -1.000H2O                +1.000HCO3-              = CO2                   
+    log_k       6.3519 
+   # -gamma      0.00     0.00 
+   -Vm   7.29  0.92  2.07  -1.23  -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171
+    # from phreeqc.dat: CO3-2 + 2 H+ = CO2 + H2O
+    -dw	        1.92e-9     # phreeqc.dat
+ 
+ -1.000H+                 +1.000HCO3-              = CO3-2                 
+    log_k     -10.3289 
+     -Vm  5.95  0  0  -5.67  6.85  0  1.37  106  -0.0343  1 # ref. 1
+     # from phreeqc.dat: CO3-2 = CO3-2
+    -dw	        8.119e-10   # Kerisit & Liu (2010) 
+
+ +1.000HPO4-2             +2.000H+                 = H3PO4                 
+    log_k       9.3520 
+    -gamma      0.00     0.00 
+
+ +1.000HPO4-2             +1.000H+                 = H2PO4-                
+    log_k       7.2120 
+    -dw	        8.46e-10    # phreeqc.dat 
+
+ +1.000HPO4-2             -1.000H+                 = PO4-3                 
+    log_k     -12.3500 
+    -dw	        6.12e-10    # phreeqc.dat
+
+ +1.000Si(OH)4            -1.000H+                 = SiO(OH)3-             
+    log_k      -9.8100 
+
+ +1.000Si(OH)4            -2.000H+                 = SiO2(OH)2-2           
+    log_k     -23.1400 
+
+ +1.000Al+3               +4.000H2O                -4.000H+                 = Al(OH)4-              
+    log_k     -22.8791 
+
+ +1.000NH4+               -1.000H+                 = NH3                   
+    log_k      -9.2370 
+    -gamma      0.00     0.00 
+
+ +1.000HCN                -1.000H+                 = CN-                   
+    log_k      -9.2100 
+
+ +1.000HAsO4-2            -1.000H+                 = AsO4-3                
+    log_k     -11.6030 
+
+ +1.000HAsO4-2            +2.000H+                 = H3AsO4                
+    log_k       9.0270 
+    -gamma      0.00     0.00 
+#   bug: log_k entered manually
+
+# Se(VI)    RECOMMENDED DATA Convenience  
+########################################
+
+ +1.000HSeO4-             -1.000H+                 = SeO4-2                
+    log_k      -1.7500 
+
+# Se(IV)    RECOMMENDED DATA Convenience      
+########################################
+
+ +1.000SeO3-2             +1.000H+                 = HSeO3-                
+    log_k       8.3600 
+
+# Se(-II)   RECOMMENDED DATA Convenience    
+########################################
+
+ +1.000H2Se               -1.000H+                 = HSe-                  
+    log_k      -3.8500 
+
+ +1.000HSe-               -1.000H+                 = Se-2                  
+    log_k     -14.9100 
+
+# PMATCH PRODUCT SPECIES
+
+# General   RECOMMENDED DATA 
+############################
+
+ +1.000I-                 +1.000I2                 = I3-                   
+    log_k       2.8700 
+
+ +1.000H+                 +1.000IO3-               = HIO3                  
+    log_k       0.7880 
+    -gamma      0.00     0.00 
+
+ +1.000Al+3               +1.000F-                 = AlF+2                 
+    log_k       7.0800 
+
+ +1.000Al+3               +2.000F-                 = AlF2+                 
+    log_k      12.7300 
+
+ +1.000Al+3               +3.000F-                 = AlF3                  
+    log_k      16.7800 
+    -gamma      0.00     0.00 
+
+ +1.000Al+3               +4.000F-                 = AlF4-                 
+    log_k      19.2900 
+
+ +1.000Al+3               +5.000F-                 = AlF5-2                
+    log_k      20.3000 
+
+ +1.000Al+3               +6.000F-                 = AlF6-3                
+    log_k      20.3000 
+
+ +1.000Al+3               +1.000H2O                -1.000H+                 = AlOH+2                
+    log_k      -4.9572 
+
+ +1.000Al+3               +2.000H2O                -2.000H+                 = Al(OH)2+              
+    log_k     -10.5940 
+
+ +1.000Al+3               +3.000H2O                -3.000H+                 = Al(OH)3               
+    log_k     -16.4324 
+    -gamma      0.00     0.00 
+
+ +1.000Al+3               +1.000SO4-2              = AlSO4+                
+    log_k       3.9000 
+
+ +1.000Al+3               +2.000SO4-2              = Al(SO4)2-             
+    log_k       5.9000 
+
+ +1.000As(OH)3            +1.000H2O                -1.000H+                 = As(OH)4-              
+    log_k      -9.2320 
+#   bug: log_k entered manually
+
+ +1.000B(OH)3             +1.000H2O                -1.000H+                 = B(OH)4-               
+    log_k      -9.2352 
+
+ +1.000Ba+2               -1.000H+                 +1.000HCO3-              = BaCO3                 
+    log_k      -7.6157 
+    -gamma      0.00     0.00 
+
+ +1.000Ba+2               +1.000HCO3-              = BaHCO3+               
+    log_k       0.9816 
+
+ +1.000Ba+2               +1.000H2O                -1.000H+                 = BaOH+                 
+    log_k     -13.4700 
+
+ +1.000Ba+2               +1.000SO4-2              = BaSO4                 
+    log_k       2.7000 
+    -gamma      0.00     0.00 
+
+ +1.000Ca+2               -1.000H+                 +1.000HCO3-              = CaCO3                 
+    log_k      -7.1047 
+   # -gamma      0.00     0.00 
+     -Vm  -.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
+     # from phreeqc.dat: Ca+2 + CO3-2 = CaCO3
+    -dw         4.46e-10	# phreeqc.dat, complexes: calc'd with the Pikal formula 
+
+ +1.000Ca+2               +1.000F-                 = CaF+                  
+    log_k       0.9400 
+
+ +1.000Ca+2               +1.000HCO3-              = CaHCO3+               
+    log_k       1.1057 
+   -Vm  3.1911  .0104  5.7459  -2.7794  .3084 5.4 # supcrt
+     # from phreeqc.dat: Ca+2 + CO3-2 + H+ = CaHCO3+
+    -dw         5.06e-10      # phreeqc.dat
+
+ +1.000Ca+2               +1.000H2O                -1.000H+                 = CaOH+                 
+    log_k     -12.7800 
+
+ +1.000Ca+2               +1.000SO4-2              = CaSO4                 
+    log_k       2.3000 
+   # -gamma     0.00     0.00 
+     -Vm  2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
+    -dw 4.71e-10         # phreeqc.dat 
+
+#############################
+# Fe data were updated with data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+# and commented out here (recommended data are implemented below) 
+#############################
+#
+# +2.000H2O                -2.000H+                 +1.000Fe+3               = Fe(OH)2+              
+#    log_k      -5.6700 
+#
+# +3.000H2O                -3.000H+                 +1.000Fe+3               = Fe(OH)3               
+#    log_k     -12.5600 
+#    -gamma      0.00     0.00 
+#
+# +4.000H2O                -4.000H+                 +1.000Fe+3               = Fe(OH)4-              
+#    log_k     -21.6000 
+#
+# +2.000SO4-2              +1.000Fe+3               = Fe(SO4)2-             
+#    log_k       5.3800 
+#
+# +2.000H2O                -2.000H+                 +2.000Fe+3               = Fe2(OH)2+4            
+#    log_k      -2.9500 
+#
+# +4.000H2O                -4.000H+                 +3.000Fe+3               = Fe3(OH)4+5            
+#    log_k      -6.3000 
+#
+# +1.000Fe+2               +1.000Cl-                = FeCl+                 
+#    log_k       0.1400 
+#
+# +1.000Cl-                +1.000Fe+3               = FeCl+2                
+#    log_k       1.4800 
+#
+# +2.000Cl-                +1.000Fe+3               = FeCl2+                
+#    log_k       2.1300 
+#
+# +3.000Cl-                +1.000Fe+3               = FeCl3                 
+#    log_k       1.1300 
+#    -gamma      0.00     0.00 
+#
+# +1.000Fe+2               +1.000HCO3-              -1.000H+                 = FeCO3                 
+#    log_k      -5.9490 
+#    -gamma      0.00     0.00 
+#
+# +1.000Fe+2               +1.000F-                 = FeF+                  
+#    log_k       1.0000 
+#
+# +1.000F-                 +1.000Fe+3               = FeF+2                 
+#    log_k       6.2000 
+#
+# +2.000F-                 +1.000Fe+3               = FeF2+                 
+#    log_k      10.8000 
+#
+# +3.000F-                 +1.000Fe+3               = FeF3                  
+#    log_k      14.0000 
+#    -gamma      0.00     0.00 
+#
+# +1.000Fe+2               +1.000HCO3-              = FeHCO3+               
+#    log_k       2.0000 
+#
+# +1.000Fe+2               +1.000H+                 +1.000SO4-2              = FeHSO4+               
+#    log_k       3.0680 
+#
+# +1.000H+                 +1.000SO4-2              +1.000Fe+3               = FeHSO4+2              
+#    log_k       4.4680 
+#
+# +1.000Fe+2               +1.000H2O                -1.000H+                 = FeOH+                 
+#    log_k      -9.5000 
+#
+# +1.000H2O                -1.000H+                 +1.000Fe+3               = FeOH+2                
+#    log_k      -2.1900 
+#
+# +1.000SO4-2              +1.000Fe+3               = FeSO4+                
+#    log_k       4.0400 
+#
+# +1.000Fe+2               +1.000SO4-2              = FeSO4                 
+#    log_k       2.2500 
+#    -gamma      0.00     0.00 
+
+ +1.000HAsO4-2            +1.000H+                 = H2AsO4-               
+    log_k       6.7640 
+#   bug: log_k entered manually
+
+ +1.000H+                 +1.000F-                 = HF                    
+    log_k       3.1760 
+    -gamma      0.00     0.00 
+
+ +1.000H+                 +2.000F-                 = HF2-                  
+    log_k       3.6200 
+
+ +1.000H+                 +1.000SO3-2              = HSO3-                 
+    log_k       7.2200 
+#   bug: log_k entered manually
+
+ +1.000H+                 +1.000SO4-2              = HSO4-                 
+    log_k       1.9878 
+   -Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # ref. 1
+    -dw	        1.33e-9     # phreeqc.dat
+
+ +1.000K+                 +1.000H2O                -1.000H+                 = KOH                   
+    log_k     -14.4600 
+    -gamma      0.00     0.00 
+
+ +1.000K+                 +1.000SO4-2              = KSO4-                 
+    log_k       0.8500 
+     -Vm  6.8  7.06 3.0   -2.07  1.1  0  0  0  0  1 # ref. 1
+    -dw         1.5e-9      # phreeqc.dat
+
+ +1.000Li+                +1.000H2O                -1.000H+                 = LiOH                  
+    log_k     -13.6400 
+    -gamma      0.00     0.00 
+
+ +1.000Li+                +1.000SO4-2              = LiSO4-                
+    log_k       0.6400 
+
+ +1.000HS-                -1.000H+                 = S-2                   
+    log_k     -19.0000 
+    -dw	        7.31e-9      # phreeqc.dat 
+
+ +1.000HS-                +1.000H+                 = H2S                   
+    log_k       6.9900 
+    -gamma      0.00     0.00 
+    -dw	        2.1e-9       # phreeqc.dat 
+
+ +1.000Mg+2               -1.000H+                 +1.000HCO3-              = MgCO3                 
+    log_k      -7.3492 
+    -gamma      0.00     0.00 
+ 	-Vm  -.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
+     # from phreeqc.dat: Mg+2 + CO3-2 = MgCO3
+    -dw         4.21e-10    # phreeqc.dat 
+
+ +1.000Mg+2               +1.000Cl-                = MgCl+                 
+    log_k      -0.1350 
+
+ +1.000Mg+2               +1.000F-                 = MgF+                  
+    log_k       1.8200 
+
+ +1.000Mg+2               +1.000HCO3-              = MgHCO3+               
+    log_k       1.0682 
+    -Vm  2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
+     # from phreeqc.dat: Mg+2 + H+ + CO3-2 = MgHCO3+
+    -dw         4.78e-10    # phreeqc.dat 
+
+ +1.000Mg+2               +1.000HPO4-2             -1.000H+                 = MgPO4-
+    log_k      -5.7330 
+
+ +1.000Mg+2               +1.000HPO4-2             = MgHPO4
+    log_k       2.9100 
+
+ +1.000Mg+2               +1.000HPO4-2             +1.000H+                 = MgH2PO4+
+    log_k       1.6600 
+
+ +1.000Mg+2               +1.000H2O                -1.000H+                 = MgOH+                 
+    log_k     -11.7500 
+
+ +1.000Mg+2               +1.000SO4-2              = MgSO4                 
+    log_k       2.3700 
+  #  -gamma      0.00     0.00 
+   -Vm  2.4  -0.97  6.1  -2.74  # est'd
+    -dw         4.45e-10     # phreeqc.dat
+
+ +1.000Mn+2               +1.000Cl-                = MnCl+                 
+    log_k       0.6100 
+
+ +1.000Mn+2               +2.000Cl-                = MnCl2                 
+    log_k       0.2500 
+    -gamma      0.00     0.00 
+
+ +1.000Mn+2               +3.000Cl-                = MnCl3-                
+    log_k      -0.3100 
+
+ +1.000Mn+2               +1.000HCO3-              -1.000H+                 = MnCO3                 
+    log_k      -5.4290 
+    -gamma      0.00     0.00 
+
+ +1.000Mn+2               +1.000F-                 = MnF+                  
+    log_k       0.8400 
+
+ +1.000Mn+2               +1.000HCO3-              = MnHCO3+               
+    log_k       1.9500 
+
+ +1.000Mn+2               +1.000H2O                -1.000H+                 = MnOH+                 
+    log_k     -10.5900 
+
+ +1.000Mn+2               +1.000SO4-2              = MnSO4                 
+    log_k       2.2500 
+    -gamma      0.00     0.00 
+
+ +1.000Na+                -1.000H+                 +1.000HCO3-              = NaCO3-                
+    log_k      -9.0590 
+    -Vm  3.89  -8.23e-4  20  -9.44  3.02  9.05e-3  3.07  0  0.0233  1 # ref. 1
+     # But in phreeqc.dat: Na+ + CO3-2 = NaCO3-
+    -dw         1.2e-9     # phreeqc.dat 
+
+ +1.000Na+                +1.000F-                 = NaF                   
+    log_k      -0.2400 
+    -gamma      0.00     0.00 
+
+ +1.000Na+                +1.000HCO3-              = NaHCO3                
+    log_k      -0.2500 
+   # -gamma      0.00     0.00 
+     -Vm  0.431 # ref. 1
+     # from phreeqc.dat: Na+ + HCO3- = NaHCO3
+    -dw         6.73e-10   # phreeqc.dat 
+
+ +1.000Na+                +1.000H2O                -1.000H+                 = NaOH                  
+    log_k     -14.1800 
+    -gamma      0.00     0.00 
+    -dw         1.33e-9    # phreeqc.dat
+
+ +1.000Na+                +1.000SO4-2              = NaSO4-                
+    log_k       0.7000 
+   -Vm  1e-5  16.4  -0.0678  -1.05  4.14  0  6.86  0  0.0242  0.53 # ref. 1
+
+ +1.000NbO3-              +2.000H+                 +1.000H2O                = Nb(OH)4+              
+    log_k       6.8955 
+
+ +1.000NbO3-              +1.000H+                 +2.000H2O                = Nb(OH)5               
+    log_k       7.3440 
+    -gamma     0.00     0.00 
+
+ +1.000Sr+2               -1.000H+                 +1.000HCO3-              = SrCO3                 
+    log_k      -7.5238 
+    -gamma      0.00     0.00 
+
+ +1.000Sr+2               +1.000HCO3-              = SrHCO3+               
+    log_k       1.1846 
+
+ +1.000Sr+2               +1.000H2O                -1.000H+                 = SrOH+                 
+    log_k     -13.2900 
+
+ +1.000Sr+2               +1.000SO4-2              = SrSO4                 
+    log_k       2.2900 
+    -gamma     0.00     0.00 
+
+# Si(IV)    RECOMMENDED DATA
+############################
+
+ +1.000Ca+2               +1.000SiO(OH)3-          = CaSiO(OH)3+           
+    log_k       1.2000 
+
+ +1.000Ca+2               +1.000SiO2(OH)2-2        = CaSiO2(OH)2           
+    log_k       4.6000 
+    -gamma      0.00     0.00 
+
+ +1.000Mg+2               +1.000SiO(OH)3-          = MgSiO(OH)3+           
+    log_k       1.5000 
+
+ +1.000Mg+2               +1.000SiO2(OH)2-2        = MgSiO2(OH)2           
+    log_k       5.7000 
+    -gamma      0.00     0.00 
+
+ +1.000Al+3               +1.000SiO(OH)3-          = AlSiO(OH)3+2          
+    log_k       7.4000 
+
+ +1.000Fe+3               +1.000SiO(OH)3-          = FeSiO(OH)3+2          
+    log_k       9.7000 
+
+ +4.000Si(OH)4            -4.000H+                 -4.000H2O                = Si4O8(OH)4-4          
+    log_k     -36.3000 
+
+# Si(IV)   SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000Al(OH)4-           +1.000SiO2(OH)2-2        -1.000H2O                = AlSiO3(OH)4-3         
+    log_k       0.5300 
+
+# Ni(II)    RECOMMENDED DATA
+############################
+
+ +1.000Ni+2               +1.000H2O                -1.000H+                 = NiOH+                 
+    log_k      -9.5400 
+
+ +1.000Ni+2               +3.000H2O                -3.000H+                 = Ni(OH)3-              
+    log_k     -29.2000 
+
+ +2.000Ni+2               +1.000H2O                -1.000H+                 = Ni2OH+3               
+    log_k     -10.6000 
+
+ +4.000Ni+2               +4.000H2O                -4.000H+                 = Ni4(OH)4+4            
+    log_k     -27.5200 
+
+ +1.000Ni+2               +1.000F-                 = NiF+                  
+    log_k       1.4300 
+
+ +1.000Ni+2               +1.000Cl-                = NiCl+                 
+    log_k       0.0800 
+
+ +1.000Ni+2               +1.000SO4-2              = NiSO4                 
+    log_k       2.3500 
+    -gamma      0.00     0.00 
+
+ +1.000Ni+2               +1.000NO3-               = NiNO3+                
+    log_k       0.5000 
+
+ +1.000Ni+2               +1.000HPO4-2             = NiHPO4                
+    log_k       3.0500 
+    -gamma      0.00     0.00 
+
+ +1.000Ni+2               +1.000CO3-2              = NiCO3                 
+    log_k       4.2000 
+    -gamma      0.00     0.00 
+
+ +1.000Ni+2               +1.000HS-                = NiHS+                 
+    log_k       5.5000 
+
+ +1.000Ni+2               +2.000HS-                = Ni(HS)2               
+    log_k      11.1000 
+    -gamma      0.00     0.00 
+
+ +1.000Ni+2               +1.000HAsO4-2            = NiHAsO4               
+    log_k       2.9000 
+    -gamma      0.00     0.00 
+
+ +1.000Ni+2               +4.000CN-                = Ni(CN)4-2             
+    log_k      30.2000 
+
+ +1.000Ni+2               +5.000CN-                = Ni(CN)5-3             
+    log_k      28.5000 
+
+ +1.000Ni+2               +1.000SCN-               = NiSCN+                
+    log_k       1.8100 
+
+ +1.000Ni+2               +2.000SCN-               = Ni(SCN)2              
+    log_k       2.6900 
+    -gamma      0.00     0.00 
+
+ +1.000Ni+2               +3.000SCN-               = Ni(SCN)3-             
+    log_k       3.0200 
+
+# Ni(II)   SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000Ni+2               +2.000H2O                -2.000H+                 = Ni(OH)2               
+    log_k     -18.0000 
+    -gamma      0.00     0.00 
+
+ +1.000Ni+2               +1.000NH3                = NiNH3+2               
+    log_k       2.7000 
+
+ +1.000Ni+2               +2.000NH3                = Ni(NH3)2+2            
+    log_k       4.9000 
+
+ +1.000Ni+2               +3.000NH3                = Ni(NH3)3+2            
+    log_k       6.5000 
+
+ +1.000Ni+2               +4.000NH3                = Ni(NH3)4+2            
+    log_k       7.6000 
+
+ +1.000Ni+2               +5.000NH3                = Ni(NH3)5+2            
+    log_k       8.3000 
+
+ +1.000Ni+2               +6.000NH3                = Ni(NH3)6+2            
+    log_k       8.2000 
+
+ +1.000Ni+2               +2.000CO3-2              = Ni(CO3)2-2            
+    log_k       6.0000 
+
+ +1.000Ni+2               +1.000HCO3-              = NiHCO3+               
+    log_k       1.0000 
+
+ +1.000Ni+2               +1.000SiO(OH)3-          = NiSiO(OH)3+           
+    log_k       6.3000 
+
+# Se(0|-II) RECOMMENDED DATA
+############################
+
+ +2.000Se-2               -2.000e-                 = Se2-2                 
+    log_k      25.3200 
+
+ +3.000Se-2               -4.000e-                 = Se3-2                 
+    log_k      49.9700 
+
+ +4.000Se-2               -6.000e-                 = Se4-2                 
+    log_k      73.0200 
+
+# Se(0)    RECOMMENDED DATA
+############################
+
+ +1.000Ni+2               +1.000SeCN-              = NiSeCN+               
+    log_k       1.7700 
+
+ +1.000Ni+2               +2.000SeCN-              = Ni(SeCN)2             
+    log_k       2.2400 
+    -gamma      0.00     0.00 
+
+# Se(IV)    RECOMMENDED DATA
+############################
+
+ +1.000HSeO3-             +1.000H+                 = H2SeO3                
+    log_k       2.6400 
+    -gamma      0.00     0.00 
+
+ +1.000Fe+3               +1.000SeO3-2             = FeSeO3+               
+    log_k      11.1500 
+
+# Se(VI)    RECOMMENDED DATA
+############################
+
+ +1.000Ni+2               +1.000SeO4-2             = NiSeO4                
+    log_k       2.6700 
+    -gamma      0.00     0.00 
+
+ +1.000Mn+2               +1.000SeO4-2             = MnSeO4                
+    log_k       2.4300 
+    -gamma      0.00     0.00 
+
+ +1.000UO2+2              +1.000SeO4-2             = UO2SeO4               
+    log_k       2.7400 
+    -gamma      0.00     0.00 
+
+ +1.000Ca+2               +1.000SeO4-2             = CaSeO4                
+    log_k       2.0000 
+    -gamma      0.00     0.00 
+
+# Se(VI)   SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000UO2+2              +2.000SeO4-2             = UO2(SeO4)2-2          
+    log_k       3.1000 
+
+ +1.000Mg+2               +1.000SeO4-2             = MgSeO4                
+    log_k       2.2000 
+    -gamma      0.00     0.00 
+
+# Zr(IV)    RECOMMENDED DATA
+############################
+
+ +1.000Zr+4               +1.000H2O                -1.000H+                 = ZrOH+3                
+    log_k       0.3200 
+
+ +1.000Zr+4               +4.000H2O                -4.000H+                 = Zr(OH)4               
+    log_k      -2.1900 
+    -gamma      0.00     0.00 
+
+ +1.000Zr+4               +2.000F-                 = ZrF2+2                
+    log_k      18.5500 
+
+ +1.000Zr+4               +3.000F-                 = ZrF3+                 
+    log_k      24.7200 
+
+ +1.000Zr+4               +4.000F-                 = ZrF4                  
+    log_k      30.1100 
+    -gamma      0.00     0.00 
+
+ +1.000Zr+4               +1.000SO4-2              = ZrSO4+2               
+    log_k       7.0400 
+
+ +1.000Zr+4               +6.000F-                 = ZrF6-2                
+    log_k      38.1100 
+
+ +1.000Zr+4               +1.000F-                 = ZrF+3                 
+    log_k      10.1200 
+
+ +1.000Zr+4               +5.000F-                 = ZrF5-                 
+    log_k      34.6000 
+
+ +1.000Zr+4               +1.000Cl-                = ZrCl+3                
+    log_k       1.5900 
+
+ +1.000Zr+4               +2.000Cl-                = ZrCl2+2               
+    log_k       2.1700 
+
+ +1.000Zr+4               +2.000SO4-2              = Zr(SO4)2              
+    log_k      11.5400 
+    -gamma      0.00     0.00 
+
+ +1.000Zr+4               +3.000SO4-2              = Zr(SO4)3-2            
+    log_k      14.3000 
+
+ +1.000Zr+4               +1.000NO3-               = ZrNO3+3               
+    log_k       1.5900 
+
+ +1.000Zr+4               +2.000NO3-               = Zr(NO3)2+2            
+    log_k       2.6400 
+
+ +1.000Zr+4               +4.000CO3-2              = Zr(CO3)4-4            
+    log_k      42.9000 
+
+ +1.000Zr+4               +2.000H2O                -2.000H+                 = Zr(OH)2+2             
+    log_k       0.9800 
+
+ +1.000Zr+4               +6.000H2O                -6.000H+                 = Zr(OH)6-2             
+    log_k     -29.0000 
+
+ +3.000Zr+4               +4.000H2O                -4.000H+                 = Zr3(OH)4+8            
+    log_k       0.4000 
+
+ +3.000Zr+4               +9.000H2O                -9.000H+                 = Zr3(OH)9+3            
+    log_k      12.1900 
+
+ +4.000Zr+4              +15.000H2O               -15.000H+                 = Zr4(OH)15+            
+    log_k      12.5800 
+
+ +4.000Zr+4              +16.000H2O               -16.000H+                 = Zr4(OH)16             
+    log_k       8.3900 
+    -gamma      0.00     0.00 
+
+ +4.000Zr+4               +8.000H2O                -8.000H+                 = Zr4(OH)8+8            
+    log_k       6.5200 
+
+ +2.000Ca+2               +1.000Zr+4               +6.000H2O                -6.000H+                 = Ca2Zr(OH)6+2          
+    log_k     -22.6000 
+
+ +3.000Ca+2               +1.000Zr+4               +6.000H2O                -6.000H+                 = Ca3Zr(OH)6+4          
+    log_k     -23.2000 
+
+# Zr(IV)   SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000Ca+2               +1.000Zr+4               +6.000H2O                -6.000H+                 = CaZr(OH)6             
+    log_k     -24.6000 
+    -gamma      0.00     0.00 
+
+# Tc(IV)    RECOMMENDED DATA
+############################
+
+ +1.000TcO(OH)2           +2.000H+                 -2.000H2O                = TcO+2                 
+    log_k       4.0000 
+
+ +1.000TcO(OH)2           +1.000H+                 -1.000H2O                = TcO(OH)+              
+    log_k       2.5000 
+
+ +1.000TcO(OH)2           +1.000H2O                -1.000H+                 = TcO(OH)3-             
+    log_k     -10.9000 
+
+ +1.000TcO(OH)2           +1.000CO3-2              +2.000H+                 -1.000H2O                = TcCO3(OH)2            
+    log_k      19.3000 
+    -gamma      0.00     0.00 
+
+ +1.000TcO(OH)2           +1.000H+                 +1.000CO3-2              = TcCO3(OH)3-           
+    log_k      11.0000 
+
+# Pd(II)    RECOMMENDED DATA
+############################
+
+ +1.000Pd+2               +1.000Cl-                = PdCl+                 
+    log_k       5.1000 
+
+ +1.000Pd+2               +2.000Cl-                = PdCl2                 
+    log_k       8.3000 
+    -gamma      0.00     0.00 
+
+ +1.000Pd+2               +3.000Cl-                = PdCl3-                
+    log_k      10.9000 
+
+ +1.000Pd+2               +4.000Cl-                = PdCl4-2               
+    log_k      11.7000 
+
+ +1.000Pd+2               +1.000NH3                = PdNH3+2               
+    log_k       9.6000 
+
+ +1.000Pd+2               +2.000NH3                = Pd(NH3)2+2            
+    log_k      18.5000 
+
+ +1.000Pd+2               +3.000NH3                = Pd(NH3)3+2            
+    log_k      26.0000 
+
+ +1.000Pd+2               +4.000NH3                = Pd(NH3)4+2            
+    log_k      32.8000 
+
+ +1.000Pd+2               -2.000H+                 +2.000H2O                = Pd(OH)2               
+    log_k      -4.0000 
+    -gamma      0.00     0.00 
+
+ +1.000Pd+2               -3.000H+                 +3.000H2O                = Pd(OH)3-              
+    log_k     -15.5000 
+
+ +1.000Pd+2               +3.000Cl-                +1.000H2O                -1.000H+                 = PdCl3OH-2             
+    log_k       2.5000 
+
+ +1.000Pd+2               +2.000Cl-                +2.000H2O                -2.000H+                 = PdCl2(OH)2-2          
+    log_k      -7.0000 
+
+# Tn(II)    RECOMMENDED DATA
+########################################################
+
+ +1.000Tn+2               +1.000H2O                -1.000H+                 = TnOH+                 
+    log_k      -3.8000 
+
+ +1.000Tn+2               +3.000H2O                -3.000H+                 = Tn(OH)3-              
+    log_k     -17.5000 
+
+ +3.000Tn+2               +4.000H2O                -4.000H+                 = Tn3(OH)4+2            
+    log_k      -5.6000 
+
+ +1.000Tn+2               +1.000Cl-                = TnCl+                 
+   log_k       1.7000 
+
+ +1.000Tn+2               +3.000Cl-                = TnCl3-                
+    log_k       2.1000 
+
+ +1.000Tn+2               +1.000F-                 = TnF+                  
+    log_k       5.0000 
+
+ +1.000Tn+2               +2.000H2O                -2.000H+                 = Tn(OH)2               
+    log_k      -7.7000 
+    -gamma      0.00     0.00 
+
+ +1.000Tn+2               +1.000SO4-2              = TnSO4                 
+    log_k       2.6000 
+    -gamma      0.00     0.00 
+
+ +1.000Tn+2               +1.000H2O                +1.000Cl-                -1.000H+                 = TnOHCl                
+    log_k      -3.1000 
+    -gamma      0.00     0.00 
+
+ +1.000Tn+2               +2.000Cl-                = TnCl2                 
+    log_k       2.3600 
+    -gamma      0.00     0.00 
+
+# Sn(IV)    RECOMMENDED DATA
+############################
+
+ +1.000Sn(OH)4            +1.000H2O                -1.000H+                 = Sn(OH)5-              
+    log_k      -8.0000 
+
+ +1.000Sn(OH)4            +2.000H2O                -2.000H+               = Sn(OH)6-2             
+    log_k     -18.4000 
+
+# Ra(II)    RECOMMENDED DATA
+############################
+
+ +1.000Ra+2               +1.000OH-                = RaOH+                 
+    log_k       0.5000 
+
+ +1.000Ra+2               +1.000Cl-                = RaCl+                 
+    log_k      -0.1000 
+
+ +1.000Ra+2               +1.000CO3-2              = RaCO3                 
+    log_k       2.5000 
+    -gamma      0.00     0.00 
+
+ +1.000Ra+2               +1.000SO4-2              = RaSO4                 
+    log_k       2.7500 
+    -gamma      0.00     0.00 
+
+# Eu(III)   RECOMMENDED DATA 
+############################
+
+ +1.000Eu+3               +1.000H2O                -1.000H+                 = EuOH+2                
+    log_k      -7.6400 
+
+ +1.000Eu+3               +2.000H2O                -2.000H+                 = Eu(OH)2+              
+    log_k     -15.1000 
+
+ +1.000Eu+3               +3.000H2O                -3.000H+                 = Eu(OH)3               
+    log_k     -23.7000 
+    -gamma      0.00     0.00 
+
+ +1.000Eu+3               +4.000H2O                -4.000H+                 = Eu(OH)4-              
+    log_k     -36.2000 
+
+ +1.000Eu+3               +1.000CO3-2              = EuCO3+                
+    log_k       8.1000 
+
+ +1.000Eu+3               +2.000CO3-2              = Eu(CO3)2-             
+    log_k      12.1000 
+
+ +1.000Eu+3               +1.000SO4-2              = EuSO4+                
+    log_k       3.9500 
+
+ +1.000Eu+3               +2.000SO4-2              = Eu(SO4)2-             
+    log_k       5.7000 
+
+ +1.000Eu+3               +1.000F-                 = EuF+2                 
+    log_k       3.8000 
+
+ +1.000Eu+3               +2.000F-                 = EuF2+                 
+    log_k       6.5000 
+
+ +1.000Eu+3               +1.000Cl-                = EuCl+2                
+    log_k       1.1000 
+
+ +1.000Eu+3               +2.000Cl-                = EuCl2+                
+    log_k       1.5000 
+
+ +1.000Eu+3               +1.000SiO(OH)3-          = EuSiO(OH)3+2          
+    log_k       8.1000 
+
+# Th(IV)    RECOMMENDED DATA
+############################
+
+ +1.000Th+4               +1.000H2O                -1.000H+                 = ThOH+3                
+    log_k      -2.5000 
+
+ +1.000Th+4               +4.000H2O                -4.000H+                 = Th(OH)4               
+    log_k     -17.4000 
+    -gamma      0.00     0.00 
+
+ +1.000Th+4               +1.000F-                 = ThF+3                 
+    log_k       8.8700 
+
+ +1.000Th+4               +2.000F-                 = ThF2+2                
+    log_k      15.6300 
+
+ +1.000Th+4               +3.000F-                 = ThF3+                 
+    log_k      20.6700 
+
+ +1.000Th+4               +4.000F-                 = ThF4                  
+    log_k      25.5800 
+    -gamma      0.00     0.00 
+
+ +1.000Th+4               +5.000CO3-2              = Th(CO3)5-6            
+    log_k      31.0000 
+
+ +1.000Th+4               +2.000SO4-2              = Th(SO4)2              
+    log_k       9.6900 
+    -gamma      0.00     0.00 
+
+ +1.000Th+4               +3.000SO4-2              = Th(SO4)3-2            
+    log_k      10.7480 
+
+ +1.000Th+4               +2.000H2O                -2.000H+                 = Th(OH)2+2             
+    log_k      -6.2000 
+
+ +2.000Th+4               +2.000H2O                -2.000H+                 = Th2(OH)2+6            
+    log_k      -5.9000 
+
+ +2.000Th+4               +3.000H2O                -3.000H+                 = Th2(OH)3+5            
+    log_k      -6.8000 
+
+ +4.000Th+4               +8.000H2O                -8.000H+                 = Th4(OH)8+8            
+    log_k     -20.4000 
+
+ +4.000Th+4              +12.000H2O               -12.000H+                 = Th4(OH)12+4           
+    log_k     -26.6000 
+
+ +6.000Th+4              +14.000H2O               -14.000H+                 = Th6(OH)14+10          
+    log_k     -36.8000 
+
+ +6.000Th+4              +15.000H2O               -15.000H+                 = Th6(OH)15+9           
+    log_k     -36.8000 
+
+ +1.000Th+4               +1.000Cl-                = ThCl+3                
+    log_k       1.7000 
+
+ +1.000Th+4               +1.000IO3-               = ThIO3+3               
+    log_k       4.1400 
+
+ +1.000Th+4               +2.000IO3-               = Th(IO3)2+2            
+    log_k       6.9700 
+
+ +1.000Th+4               +3.000IO3-               = Th(IO3)3+             
+    log_k       9.8700 
+
+ +1.000Th+4               +1.000SO4-2              = ThSO4+2               
+    log_k       6.1700 
+
+ +1.000Th+4               +1.000NO3-               = ThNO3+3               
+    log_k       1.3000 
+
+ +1.000Th+4               +2.000NO3-               = Th(NO3)2+2            
+    log_k       2.3000 
+
+ +1.000Th+4               +1.000H3PO4              -1.000H+                 = ThH2PO4+3             
+    log_k       3.4500 
+
+ +1.000Th+4               +1.000H3PO4              = ThH3PO4+4             
+    log_k       1.8900 
+
+ +1.000Th+4               +2.000H3PO4              -2.000H+                 = Th(H2PO4)2+2          
+    log_k       6.2000 
+
+ +1.000Th+4               +2.000H3PO4              -1.000H+                 = Th(H3PO4)(H2PO4)+3    
+    log_k       5.4200 
+
+ +1.000Th+4               +1.000OH-                +4.000CO3-2              = ThOH(CO3)4-5          
+    log_k      35.6000 
+
+ +1.000Th+4               +2.000OH-                +2.000CO3-2              = Th(OH)2(CO3)2-2       
+    log_k      36.8000 
+
+ +1.000Th+4               +4.000OH-                +1.000CO3-2              = Th(OH)4CO3-2          
+    log_k      40.4000 
+
+ +1.000Th+4               +1.000SCN-               = ThSCN+3               
+    log_k       2.0000 
+
+ +1.000Th+4               +2.000SCN-               = Th(SCN)2+2            
+    log_k       3.4000 
+
+ +4.000Ca+2               +1.000Th+4               +8.000H2O                -8.000H+                 = Ca4Th(OH)8+4          
+    log_k     -62.4000 
+
+# Th(IV)   SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000Th+4               +6.000F-                 = ThF6-2                
+    log_k      29.2300 
+
+ +1.000Th+4               +2.000OH-                +1.000CO3-2              = Th(OH)2CO3            
+    log_k      30.5000 
+    -gamma      0.00     0.00 
+
+ +1.000Th+4               +3.000OH-                +1.000CO3-2              = Th(OH)3CO3-           
+    log_k      38.3000 
+
+ +1.000Th+4               +3.000Si(OH)4            +3.000H2O                -6.000H+                 = Th(OH)3(SiO(OH)3)3-2  
+    log_k     -27.8000 
+
+# U(IV)     RECOMMENDED DATA
+############################
+
+ +1.000U+4                +1.000H2O                -1.000H+                 = UOH+3                 
+    log_k      -0.5400 
+    -dw        7.66e-10                # assumption: analogous to UO2OH+, Kerisit & Liu (2010)
+
+ +1.000U+4                +4.000H2O                -4.000H+                 = U(OH)4                
+    log_k     -10.0000 
+    -gamma      0.00     0.00 
+    -dw        7.66e-10                # assumption: analogous to UO2OH+, Kerisit & Liu (2010)
+
+ +1.000U+4                +1.000F-                 = UF+3                  
+    log_k       9.4200 
+
+ +1.000U+4                +2.000F-                 = UF2+2                 
+    log_k      16.5600 
+
+ +1.000U+4                +3.000F-                 = UF3+                  
+    log_k      21.8900 
+
+ +1.000U+4                +4.000F-                 = UF4                   
+    log_k      26.3400 
+    -gamma      0.00     0.00 
+
+ +1.000U+4                +5.000F-                 = UF5-                  
+    log_k      27.7300 
+
+ +1.000U+4                +6.000F-                 = UF6-2                 
+    log_k      29.8000 
+
+ +1.000U+4                +1.000Cl-                = UCl+3                 
+    log_k       1.7200 
+
+ +1.000U+4                +1.000SO4-2              = USO4+2                
+    log_k       6.5800 
+    -dw        7.66e-10                # assumption: analogous to UO2OH+, Kerisit & Liu (2010)
+
+ +1.000U+4                +2.000SO4-2              = U(SO4)2               
+    log_k      10.5100 
+    -gamma      0.00     0.00 
+    -dw        7.66e-10                # assumption: analogous to UO2OH+, Kerisit & Liu (2010)
+
+ +1.000U+4                +1.000NO3-               = UNO3+3                
+    log_k       1.4700 
+
+ +1.000U+4                +2.000NO3-               = U(NO3)2+2             
+    log_k       2.3000 
+
+ +1.000U+4                +4.000CO3-2              = U(CO3)4-4             
+    log_k      35.2200 
+    -dw        7.66e-10                # assumption: analogous to UO2OH+, Kerisit & Liu (2010)
+
+ +1.000U+4                +5.000CO3-2              = U(CO3)5-6             
+    log_k      34.000 
+# Original value 34.1 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+    -dw        7.66e-10                # assumption: analogous to UO2OH+, Kerisit & Liu (2010)
+
+ +1.000U+4                +1.000I-                 = UI+3                  
+    log_k       1.2500 
+
+ +1.000U+4                +1.000SCN-               = USCN+3                
+    log_k       2.9700 
+
+ +1.000U+4                +2.000SCN-               = U(SCN)2+2             
+    log_k       4.2600 
+
+# U(IV)    SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000U+4                +2.000H2O                -2.000H+                 = U(OH)2+2              
+    log_k      -1.9000 
+# Original value -1.1 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+    -dw        7.66e-10                # assumption: analogous to UO2OH+, Kerisit & Liu (2010)
+
+ +1.000U+4                +3.000H2O                -3.000H+                 = U(OH)3+               
+    log_k      -5.2000 
+# Original value -4.7 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+    -dw        7.66e-10                # assumption: analogous to UO2OH+, Kerisit & Liu (2010)
+
+ +1.000U+4                +1.000CO3-2              +3.000H2O                -3.000H+                 = UCO3(OH)3-            
+    log_k       4.0000 
+    -dw        7.66e-10                # assumption: analogous to UO2OH+, Kerisit & Liu (2010)
+
+# U(V)      RECOMMENDED DATA
+############################
+
+ +1.000UO2+               +3.000CO3-2              = UO2(CO3)3-5           
+    log_k       6.9500 
+    -dw        7.66e-10                # assumption: analogous to UO2OH+, Kerisit & Liu (2010)
+
+# U(VI)     RECOMMENDED DATA
+############################
+
+ +1.000UO2+2              +1.000H2O                -1.000H+                 = UO2OH+                
+    log_k      -5.2500 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +1.000UO2+2              +2.000H2O                -2.000H+                 = UO2(OH)2              
+    log_k     -12.1500 
+    -gamma      0.00     0.00 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +1.000UO2+2              +3.000H2O                -3.000H+                 = UO2(OH)3-             
+    log_k     -20.25
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +1.000UO2+2              +4.000H2O                -4.000H+                 = UO2(OH)4-2            
+    log_k     -32.4 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +2.000UO2+2              +1.000H2O                -1.000H+                 = (UO2)2OH+3            
+    log_k      -2.7000 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +2.000UO2+2              +2.000H2O                -2.000H+                 = (UO2)2(OH)2+2         
+    log_k      -5.6200 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +3.000UO2+2              +4.000H2O                -4.000H+                 = (UO2)3(OH)4+2         
+    log_k     -11.9000 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +3.000UO2+2              +5.000H2O                -5.000H+                 = (UO2)3(OH)5+          
+    log_k     -15.5500 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +3.000UO2+2              +7.000H2O                -7.000H+                 = (UO2)3(OH)7-          
+    log_k     -32.2000 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +4.000UO2+2              +7.000H2O                -7.000H+                 = (UO2)4(OH)7+          
+    log_k     -21.9000 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +1.000UO2+2              +1.000F-                 = UO2F+                 
+    log_k       5.1600 
+
+ +1.000UO2+2              +2.000F-                 = UO2F2                 
+    log_k       8.8300 
+    -gamma      0.00     0.00 
+
+ +1.000UO2+2              +3.000F-                 = UO2F3-                
+    log_k      10.9000 
+
+ +1.000UO2+2              +4.000F-                 = UO2F4-2               
+    log_k      11.8400 
+
+ +1.000UO2+2              +1.000Cl-                = UO2Cl+                
+    log_k       0.1700 
+
+ +1.000UO2+2              +2.000Cl-                = UO2Cl2                
+    log_k      -1.1000 
+    -gamma      0.00     0.00 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +1.000UO2+2              +1.000SO4-2              = UO2SO4                
+    log_k       3.1500 
+    -gamma      0.00     0.00 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +1.000UO2+2              +2.000SO4-2              = UO2(SO4)2-2           
+    log_k       4.1400 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +1.000UO2+2              +1.000NO3-               = UO2NO3+               
+    log_k       0.3000 
+
+ +1.000UO2+2              +1.000PO4-3              = UO2PO4-               
+    log_k      11.01
+# Original value 13.23 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +1.000UO2+2              +1.000HPO4-2             = UO2HPO4               
+    log_k       7.2400 
+    -gamma      0.00     0.00 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +1.000UO2+2              +1.000H3PO4              -1.000H+                 = UO2H2PO4+             
+    log_k       1.1200 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +1.000UO2+2              +1.000H3PO4              = UO2H3PO4+2            
+    log_k       0.7600 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +1.000UO2+2              +2.000H3PO4              -2.000H+                 = UO2(H2PO4)2           
+    log_k       0.6400 
+    -gamma      0.00     0.00 
+    -dw        7.66e-10                # assumption: analogous to UO2+2, Liu et al., 2011
+
+ +1.000UO2+2              +1.000CO3-2              = UO2CO3                
+    log_k       9.9400 
+    -gamma      0.00     0.00 
+    -dw         6.67e-10   # Kerisit & Liu (2010) 
+
+ +1.000UO2+2              +2.000CO3-2              = UO2(CO3)2-2           
+    log_k      16.6100 
+    -dw        5.52e-10    # Kerisit & Liu (2010) 
+
+ +1.000UO2+2              +3.000CO3-2              = UO2(CO3)3-4           
+    log_k      21.8400 
+    -dw        5.566e-10   # Kerisit & Liu (2010) 
+
+ +3.000UO2+2              +6.000CO3-2              = (UO2)3(CO3)6-6        
+   log_k      54.00 
+    -dw        5.566e-10   # assumption: analogous to UO2(CO3)2-2, Kerisit & Liu (2010) 
+
+ +2.000UO2+2              +3.000H2O                -3.000H+                 +1.000CO3-2              = (UO2)2CO3(OH)3-       
+    log_k      -0.855
+    -dw        5.566e-10   # assumption: analogous to UO2(CO3)2-2, Kerisit & Liu (2010) 
+
+ +1.000UO2+2              +2.000H3PO4              -1.000H+                 = UO2H2PO4H3PO4+        
+    log_k       1.6500 
+    -dw        5.566e-10   # assumption: analogous to UO2(CO3)2-2, Kerisit & Liu (2010) 
+
+ +3.000UO2+2              +1.000CO3-2              +3.000H2O                -3.000H+                 = (UO2)3O(OH)2HCO3+     
+    log_k       0.655
+    -dw        5.566e-10   # assumption: analogous to UO2(CO3)2-2, Kerisit & Liu (2010) 
+
+ +11.000UO2+2            + 6.000CO3-2              + 12H2O      - 12H+  =  (UO2)11(CO3)6(OH)12-2
+    log_k      36.42
+
++1.000UO2+2              +1.000IO3-               = UO2IO3+               
+    log_k       2.0000 
+
+ +1.000UO2+2              +2.000IO3-               = UO2(IO3)2             
+    log_k       3.5900 
+    -gamma      0.00     0.00 
+
+ +1.000UO2+2              +3.000SO4-2              = UO2(SO4)3-4           
+    log_k       3.0200 
+    -dw        5.566e-10   # assumption: analogous to UO2(CO3)2-2, Kerisit & Liu (2010) 
+
+ +1.000UO2+2              +1.000HAsO4-2            = UO2HAsO4              
+    log_k       7.1600 
+    -gamma      0.00     0.00 
+
+ +1.000UO2+2              +1.000H3AsO4             -1.000H+                 = UO2H2AsO4+            
+    log_k       1.3400 
+
+ +1.000UO2+2              +2.000H3AsO4             -2.000H+                 = UO2(H2AsO4)2          
+    log_k       0.2900 
+    -gamma      0.00     0.00 
+
+ +1.000UO2+2              +1.000CO3-2              +1.000F-                 = UO2CO3F-              
+    log_k      13.7500 
+
+ +1.000UO2+2              +1.000CO3-2              +2.000F-                 = UO2CO3F2-2            
+    log_k      15.5700 
+
+ +1.000UO2+2              +1.000CO3-2              +3.000F-                 = UO2CO3F3-3            
+    log_k      16.3800 
+
++1.000UO2+2              +1.000Si(OH)4             = UO2SiO(OH)3+        + H+  
+    log_k       -1.88 
+# Original value 7.8 (= -1.84) was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +1.000UO2+2              +1.000SCN-               = UO2SCN+               
+    log_k       1.4000 
+
+ +1.000UO2+2              +2.000SCN-               = UO2(SCN)2             
+    log_k       1.2400 
+    -gamma      0.00     0.00 
+
+ +1.000UO2+2              +3.000SCN-               = UO2(SCN)3-            
+    log_k       2.1000 
+
+# U(VI)    SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000Mg+2               +1.000UO2+2              +3.000CO3-2              = MgUO2(CO3)3-2         
+    log_k      26.2
+# Original value 26.11 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+    -dw        5.06e-10   # Kerisit & Liu (2010) 
+
++2.000Mg+2               +1.000UO2+2              +3.000CO3-2              = Mg2UO2(CO3)3         
+    log_k      27.1
+# This value was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020)
+    -dw         4.6e-10   # Kerisit & Liu (2010) analog to Ca2UO2(CO3)3
+
+ +1.000Ca+2               +1.000UO2+2              +3.000CO3-2              = CaUO2(CO3)3-2         
+    log_k      27.0 
+# Original value 27.18 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+    -dw        5.06e-10   # Kerisit & Liu (2010)
+
+ +2.000Ca+2               +1.000UO2+2              +3.000CO3-2              = Ca2UO2(CO3)3          
+    log_k      30.8 
+# Original value 29.22 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+    -dw         4.6e-10   # Kerisit & Liu (2010)
+
+ +1.000Sr+2               +1.000UO2+2              +3.000CO3-2              = SrUO2(CO3)3-2         
+    log_k      25.9 
+# Original value 26.86 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+    -dw        4.83e-10   # Kerisit & Liu (2010)
+
+ +2.000Sr+2               +1.000UO2+2              +3.000CO3-2              = Sr2UO2(CO3)3         
+    log_k      29.7 
+# This value was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+    -dw         4.6e-10   # Kerisit & Liu (2010) analog to Ca2UO2(CO3)3
+
+ +1.000SeO4-2             +1.000UO2+2              = UO2SeO4         
+    log_k      2.93 
+# This value was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +2.000SeO4-2             +1.000UO2+2             = UO2(SeO4)2-2         
+    log_k      4.03 
+# This value was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +1.000Ba+2               +1.000UO2+2              +3.000CO3-2              = BaUO2(CO3)3-2         
+    log_k      26.6800 
+
+ +2.000Ba+2               +1.000UO2+2              +3.000CO3-2              = Ba2UO2(CO3)3          
+    log_k      29.7500 
+    -gamma      0.00     0.00 
+
+# Np(III)   RECOMMENDED DATA
+############################
+
+ +1.000Np+3               +1.000H2O                -1.000H+                 = NpOH+2                
+    log_k      -6.8000 
+
+# Np(III)  SUPPLEMENTAL DATA
+# ==========================
+
++1.000Np+3               +2.000H2O                -2.000H+                 = Np(OH)2+              
+    log_k     -14.7000 
+
+ +1.000Np+3               +3.000H2O                -3.000H+                 = Np(OH)3               
+    log_k     -25.8000 
+    -gamma      0.00     0.00 
+
+ +1.000Np+3               +1.000F-                 = NpF+2                 
+    log_k       3.4000 
+
+ +1.000Np+3               +2.000F-                 = NpF2+                 
+    log_k       5.8000 
+
+ +1.000Np+3               +1.000Cl-                = NpCl+2                
+    log_k       0.2400 
+
+ +1.000Np+3               +2.000Cl-                = NpCl2+                
+    log_k      -0.7400 
+
+ +1.000Np+3               +1.000SO4-2              = NpSO4+                
+    log_k       3.3000 
+
+ +1.000Np+3               +2.000SO4-2              = Np(SO4)2-             
+    log_k       3.7000 
+
+ +1.000Np+3               +1.000CO3-2              = NpCO3+                
+    log_k       8.0000 
+
+ +1.000Np+3               +2.000CO3-2              = Np(CO3)2-             
+    log_k      12.9000 
+
+ +1.000Np+3               +3.000CO3-2              = Np(CO3)3-3            
+    log_k      15.0000 
+
+ +1.000Np+3               +1.000SiO(OH)3-          = NpSiO(OH)3+2          
+    log_k       8.1000 
+
+# Np(IV)    RECOMMENDED DATA
+############################
+
+ +1.000Np+4               +1.000H2O                -1.000H+                 = NpOH+3                
+    log_k       0.5500 
+
+ +1.000Np+4               +4.000H2O                -4.000H+                 = Np(OH)4               
+    log_k      -8.3000 
+    -gamma      0.00     0.00 
+
+ +1.000Np+4               +1.000F-                 = NpF+3                 
+    log_k       8.9600 
+
+ +1.000Np+4               +2.000F-                 = NpF2+2                
+    log_k      15.7000 
+
+ +1.000Np+4               +1.000Cl-                = NpCl+3                
+    log_k       1.5000 
+
+ +1.000Np+4               +1.000SO4-2              = NpSO4+2               
+    log_k       6.8500 
+
+ +1.000Np+4               +2.000SO4-2              = Np(SO4)2              
+    log_k      11.0500 
+    -gamma      0.00     0.00 
+
+ +1.000Np+4               +1.000NO3-               = NpNO3+3               
+    log_k       1.9000 
+
+ +1.000Np+4               +4.000CO3-2              = Np(CO3)4-4            
+    log_k      38.9000 
+
+ +1.000Np+4               +5.000CO3-2              = Np(CO3)5-6            
+    log_k      37.8000 
+
+ +1.000Np+4               +2.000H2O                -2.000H+                 = Np(OH)2+2             
+    log_k       0.3500 
+
+ +1.000Np+4               +1.000I-                 = NpI+3                 
+    log_k       1.5000 
+
+ +1.000Np+4               +1.000SCN-               = NpSCN+3               
+    log_k       3.0000 
+
+ +1.000Np+4               +2.000SCN-               = Np(SCN)2+2            
+    log_k       4.1000 
+
+ +1.000Np+4               +3.000SCN-               = Np(SCN)3+             
+    log_k       4.8000 
+
+# Np(IV)   SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000Np+4               +3.000H2O                -3.000H+                 = Np(OH)3+              
+    log_k      -2.8000 
+
+ +1.000Np+4               +1.000CO3-2              +3.000H2O                -3.000H+                 = NpCO3(OH)3-           
+    log_k       2.0000 
+
+ +1.000Np+4               +1.000SiO(OH)3-          = NpSiO(OH)3+3          
+    log_k      11.2000 
+
+# Np(V)     RECOMMENDED DATA
+############################
+
+ +1.000NpO2+              +1.000H2O                -1.000H+                 = NpO2(OH)              
+    log_k     -11.3000 
+    -gamma      0.00     0.00 
+
+ +1.000NpO2+              +2.000H2O                -2.000H+                 = NpO2(OH)2-            
+    log_k     -23.6000 
+
+ +1.000NpO2+              +1.000F-                 = NpO2F                 
+    log_k       1.2000 
+    -gamma      0.00     0.00 
+
+ +1.000NpO2+              +1.000SO4-2              = NpO2SO4-              
+    log_k       1.3 
+# Original value 0.44 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +1.000NpO2+              +1.000HPO4-2             = NpO2HPO4-             
+    log_k       2.9500 
+
+ +1.000NpO2+              +1.000CO3-2              = NpO2CO3-              
+    log_k       4.9600 
+
+ +1.000NpO2+              +2.000CO3-2              = NpO2(CO3)2-3          
+    log_k       6.5300 
+
+ +1.000NpO2+              +3.000CO3-2              = NpO2(CO3)3-5          
+    log_k       5.5000 
+
+ +1.000NpO2+              +2.000CO3-2              +1.000H2O                -1.000H+                 = NpO2(CO3)2OH-4        
+    log_k      -5.3000 
+
+ +1.000NpO2+              +1.000IO3-               = NpO2IO3               
+    log_k       0.5000 
+    -gamma      0.00     0.00 
+
+# Np(V)    SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000NpO2+              +1.000SiO(OH)3-          = NpO2SiO(OH)3          
+    log_k       7.0000 
+    -gamma      0.00     0.00
+    
+  +1.000NpO2+              +1.000SCN-               = NpO2SCN               
+    log_k       0.0800 
+    -gamma      0.00     0.00 
+
++1.000NpO2+              +1.000Ca+2      +2.000H2O          = Ca(NpO2(OH)2)+      +2.000H+ 
+    log_k       -20.6 
+# New species was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
++1.000NpO2+              +3.000Ca+2      +5.000H2O          = Ca3(NpO2(OH)5)+2      +5.000H+ 
+    log_k       -54.8 
+# New species was added from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ 
+# Np(VI)    RECOMMENDED DATA
+############################
+
+ +1.000NpO2+2             +1.000H2O                -1.000H+                 = NpO2OH+               
+    log_k      -5.1000 
+
+ +2.000NpO2+2             +2.000H2O                -2.000H+                 = (NpO2)2(OH)2+2        
+    log_k      -6.2700 
+
+ +3.000NpO2+2             +5.000H2O                -5.000H+                 = (NpO2)3(OH)5+         
+    log_k     -17.1200 
+
+ +1.000NpO2+2             +1.000F-                 = NpO2F+                
+    log_k       4.5700 
+
+ +1.000NpO2+2             +2.000F-                 = NpO2F2                
+    log_k       7.6000 
+    -gamma      0.00     0.00 
+
+ +1.000NpO2+2             +1.000Cl-                = NpO2Cl+               
+    log_k       0.4000 
+
+ +1.000NpO2+2             +1.000SO4-2              = NpO2SO4               
+    log_k       3.2800 
+    -gamma      0.00     0.00 
+
+ +1.000NpO2+2             +2.000SO4-2              = NpO2(SO4)2-2          
+    log_k       4.7000 
+
+ +1.000NpO2+2             +1.000CO3-2              = NpO2CO3               
+    log_k       9.3200 
+    -gamma      0.00     0.00 
+
+ +1.000NpO2+2             +2.000CO3-2              = NpO2(CO3)2-2          
+    log_k      16.5200 
+
+ +1.000NpO2+2             +3.000CO3-2              = NpO2(CO3)3-4          
+    log_k      19.3700 
+
+ +3.000NpO2+2             +6.000CO3-2              = (NpO2)3(CO3)6-6       
+    log_k      49.8400 
+
+ +2.000NpO2+2             +1.000CO3-2              +3.000H2O                -3.000H+                 = (NpO2)2CO3(OH)3-      
+    log_k      -2.8700 
+
+ +1.000NpO2+2             +1.000HPO4-2             = NpO2HPO4              
+    log_k       6.2000 
+    -gamma      0.00     0.00 
+
+ +1.000NpO2+2             +1.000H2PO4-             = NpO2H2PO4+            
+    log_k       3.3200 
+
+ +1.000NpO2+2             +2.000HPO4-2             = NpO2(HPO4)2-2         
+    log_k       9.5000 
+
+ +1.000NpO2+2             +1.000IO3-               = NpO2IO3+              
+    log_k       1.2000 
+
+# Np(VI)   SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000NpO2+2             +3.000H2O                -3.000H+                 = NpO2(OH)3-            
+    log_k     -20.0000 
+
+ +1.000NpO2+2             +4.000H2O                -4.000H+                 = NpO2(OH)4-2           
+    log_k     -32.0000
+
+ +1.000NpO2+2             +1.000SiO(OH)3-          = NpO2SiO(OH)3+         
+    log_k       7.2000 
+
+ +1.000NpO2+2             +1.000SiO2(OH)2-2        = NpO2SiO2(OH)2         
+    log_k      16.5000 
+    -gamma      0.00     0.00 
+
+# Pu(III)   RECOMMENDED DATA
+############################
+
+ +1.000Pu+3               +1.000H2O                -1.000H+                 = PuOH+2                
+    log_k      -6.9000 
+
+ +1.000Pu+3               +1.000SO4-2              = PuSO4+                
+    log_k       3.9000 
+
+ +1.000Pu+3               +2.000SO4-2              = Pu(SO4)2-             
+    log_k       5.7000 
+
+ +1.000Pu+3               +1.000SCN-               = PuSCN+2               
+    log_k       1.3000 
+
+# Pu(III)  SUPPLEMENTAL DATA
+# ==========================
+ 
+ +1.000Pu+3               +2.000H2O                -2.000H+                 = Pu(OH)2+              
+    log_k     -14.8000 
+
+ +1.000Pu+3               +3.000H2O                -3.000H+                 = Pu(OH)3               
+    log_k     -25.9000 
+    -gamma      0.00     0.00 
+
+ +1.000Pu+3               +1.000F-                 = PuF+2                 
+    log_k       3.4000 
+
+ +1.000Pu+3               +2.000F-                 = PuF2+                 
+    log_k       5.8000 
+
+ +1.000Pu+3               +1.000Cl-                = PuCl+2                
+    log_k       1.2000 
+
+ +1.000Pu+3               +1.000CO3-2              = PuCO3+                
+    log_k       8.0000 
+
+ +1.000Pu+3               +2.000CO3-2              = Pu(CO3)2-             
+    log_k      12.9000 
+
+ +1.000Pu+3               +3.000CO3-2              = Pu(CO3)3-3            
+    log_k      15.0000 
+
+ +1.000Pu+3               +1.000SiO(OH)3-          = PuSiO(OH)3+2          
+    log_k       8.1000 
+
+# Pu(IV)    RECOMMENDED DATA
+############################
+
+ +1.000Pu+4               +1.000H2O                -1.000H+                 = PuOH+3                
+    log_k       0.0000 
+
+ +1.000Pu+4               +4.000H2O                -4.000H+                 = Pu(OH)4               
+    log_k      -9.3000 
+    -gamma      0.00     0.00 
+
+ +1.000Pu+4               +1.000F-                 = PuF+3                 
+    log_k       8.8400 
+
+ +1.000Pu+4               +2.000F-                 = PuF2+2                
+    log_k      15.7000 
+
+ +1.000Pu+4               +1.000Cl-                = PuCl+3                
+    log_k       1.8000 
+
+ +1.000Pu+4               +1.000SO4-2              = PuSO4+2               
+    log_k       6.8900 
+
+ +1.000Pu+4               +2.000SO4-2              = Pu(SO4)2              
+    log_k      11.1400 
+    -gamma      0.00     0.00 
+
+ +1.000Pu+4               +1.000NO3-               = PuNO3+3               
+    log_k       1.9500 
+
+ +1.000Pu+4               +1.000H3PO4              = PuH3PO4+4             
+    log_k       2.4000 
+
+ +1.000Pu+4               +4.000CO3-2              = Pu(CO3)4-4            
+    log_k      37.0000 
+
+ +1.000Pu+4               +5.000CO3-2              = Pu(CO3)5-6            
+    log_k      35.6500 
+
+ +1.000Pu+4               +2.000H2O                -2.000H+                 = Pu(OH)2+2             
+    log_k      -1.2000 
+
+ +1.000Pu+4               +3.000H2O                -3.000H+                 = Pu(OH)3+              
+    log_k      -3.1000 
+
+
+# Pu(IV)   SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000Pu+4               +1.000SiO(OH)3-          = PuSiO(OH)3+3          
+    log_k      11.8000 
+
+ +4.000Ca+2               +1.000Pu+4               +8.000H2O                -8.000H+                 = Ca4Pu(OH)8+4          
+    log_k     -55.7000 
+
+ +1.000Pu+4               +1.000CO3-2              +3.000H2O                -3.000H+                 = PuCO3(OH)3-           
+    log_k       6.0000 
+
+# Pu(V)     RECOMMENDED DATA
+############################
+
+ +1.000PuO2+              +1.000H2O                -1.000H+                 = PuO2OH                
+    log_k      -9.7300 
+    -gamma      0.00     0.00 
+
+ +1.000PuO2+              +1.000CO3-2              = PuO2CO3-              
+    log_k       5.1200 
+
+ +1.000PuO2+              +3.000CO3-2              = PuO2(CO3)3-5          
+    log_k       5.0300 
+
+# Pu(VI)    RECOMMENDED DATA
+############################
+
+ +1.000PuO2+2             +1.000H2O                -1.000H+                 = PuO2OH+               
+    log_k      -5.5000 
+
+ +1.000PuO2+2             +2.000H2O                -2.000H+                 = PuO2(OH)2             
+    log_k     -13.2000 
+    -gamma      0.00     0.00 
+
+ +2.000PuO2+2             +2.000H2O                -2.000H+                 = (PuO2)2(OH)2+2        
+    log_k      -7.5000 
+
+ +1.000PuO2+2             +1.000F-                 = PuO2F+                
+    log_k       4.5600 
+
+ +1.000PuO2+2             +2.000F-                 = PuO2F2                
+    log_k       7.2500 
+    -gamma      0.00     0.00 
+
+ +1.000PuO2+2             +1.000Cl-                = PuO2Cl+               
+    log_k       0.2300 
+
+ +1.000PuO2+2             +2.000Cl-                = PuO2Cl2               
+    log_k      -1.1500 
+    -gamma      0.00     0.00 
+
+ +1.000PuO2+2             +1.000SO4-2              = PuO2SO4               
+    log_k       3.3800 
+    -gamma      0.00     0.00 
+
+ +1.000PuO2+2             +2.000SO4-2              = PuO2(SO4)2-2          
+    log_k       4.4000 
+
+ +1.000PuO2+2             +1.000CO3-2              = PuO2CO3               
+    log_k       9.5000 
+    -gamma      0.00     0.00 
+
+ +1.000PuO2+2             +2.000CO3-2              = PuO2(CO3)2-2          
+    log_k      14.7000 
+
+ +1.000PuO2+2             +3.000CO3-2              = PuO2(CO3)3-4          
+    log_k      18.0000 
+
+# Pu(VI)   SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000PuO2+2             +1.000SiO(OH)3-          = PuO2SiO(OH)3+         
+    log_k       6.0000 
+
+ +1.000PuO2+2             +1.000SiO2(OH)2-2        = PuO2SiO2(OH)2         
+    log_k      12.6000 
+    -gamma      0.00     0.00 
+
+#           RECOMMENDED DATA
+# U(VI)
+# Np(VI)    Mixed
+# Pu(VI)
+############################
+
+ +2.000UO2+2              +1.000NpO2+2             +6.000CO3-2              = (UO2)2NpO2(CO3)6-6    
+    log_k      53.5900 
+
+ +2.000UO2+2              +1.000PuO2+2             +6.000CO3-2              = (UO2)2PuO2(CO3)6-6    
+    log_k      52.7000 
+
+# Am(III)   RECOMMENDED DATA
+############################
+
+ +1.000Am+3               +1.000H2O                -1.000H+                 = AmOH+2                
+    log_k      -7.2000 
+
+ +1.000Am+3               +2.000H2O                -2.000H+                 = Am(OH)2+              
+    log_k     -15.1000 
+
+ +1.000Am+3               +3.000H2O                -3.000H+                 = Am(OH)3               
+    log_k     -26.2000 
+    -gamma      0.00     0.00 
+
+ +1.000Am+3               +1.000F-                 = AmF+2                 
+    log_k       3.4000 
+
+ +1.000Am+3               +2.000F-                 = AmF2+                 
+    log_k       5.8000 
+
+ +1.000Am+3               +1.000Cl-                = AmCl+2                
+    log_k       0.2400 
+
+ +1.000Am+3               +2.000Cl-                = AmCl2+                
+    log_k       -0.81 
+# Original value -0.74 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +1.000Am+3               +1.000SO4-2              = AmSO4+                
+    log_k       3.5000 
+# Original value 3.3 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +1.000Am+3               +2.000SO4-2              = Am(SO4)2-             
+    log_k       5.000 
+# Original value 3.7 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +1.000Am+3               +1.000NO3-               = AmNO3+2               
+    log_k       1.2800 
+# Original value 1.33 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +1.000Am+3               +2.000NO3-               = Am(NO3)2+               
+    log_k       0.8800 
+# This value was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +1.000Am+3               +1.000H2PO4-             = AmH2PO4+2             
+    log_k       2.4600 
+# Original value 3.00 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +1.000Am+3               +1.000CO3-2              = AmCO3+                
+    log_k       8.0000 
+
+ +1.000Am+3               +2.000CO3-2              = Am(CO3)2-             
+    log_k      12.9000 
+
+ +1.000Am+3               +3.000CO3-2              = Am(CO3)3-3            
+    log_k      15.0000 
+
+ +1.000Am+3               +1.000SiO(OH)3-          = AmSiO(OH)3+2          
+    log_k       8.1300 
+# Original value 8.1 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+ +1.000Am+3               +1.000HCO3-              = AmHCO3+2              
+    log_k       3.1000 
+
+ +1.000Am+3               +1.000SCN-               = AmSCN+2               
+    log_k       1.3000 
+
+# Am(III)  SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000Ca+2               +1.000Am+3               +3.000H2O                -3.000H+                 = CaAm(OH)3+2           
+    log_k     -26.3000 
+
+ +2.000Ca+2               +1.000Am+3               +4.000H2O                -4.000H+                 = Ca2Am(OH)4+3          
+    log_k     -37.2000 
+
+ +3.000Ca+2               +1.000Am+3               +6.000H2O                -6.000H+                 = Ca3Am(OH)6+3          
+    log_k     -60.7000 
+
+# Am(V)     RECOMMENDED DATA
+############################
+
+ +1.000AmO2+              +1.000H2O                -1.000H+                 = AmO2OH                
+    log_k     -11.3000 
+    -gamma      0.00     0.00 
+
+ +1.000AmO2+              +2.000H2O                -2.000H+                 = AmO2(OH)2-            
+    log_k     -23.6000 
+
+ +1.000AmO2+              +1.000CO3-2              = AmO2CO3-              
+    log_k       5.1000 
+
+ +1.000AmO2+              +2.000CO3-2              = AmO2(CO3)2-3          
+    log_k       6.7000 
+
+ +1.000AmO2+              +3.000CO3-2              = AmO2(CO3)3-5          
+    log_k       5.1000 
+
+# Cm(III)   RECOMMENDED DATA
+############################
+
+ +1.000Cm+3               +1.000H2O                -1.000H+                 = CmOH+2                
+    log_k      -7.2000 
+
+ +1.000Cm+3               +2.000H2O                -2.000H+                 = Cm(OH)2+              
+    log_k     -15.1000 
+
+ +1.000Cm+3               +3.000H2O                -3.000H+                 = Cm(OH)3               
+    log_k     -26.2000 
+    -gamma      0.00     0.00 
+
+ +1.000Cm+3               +1.000F-                 = CmF+2                 
+    log_k       3.4000 
+
+ +1.000Cm+3               +2.000F-                 = CmF2+                 
+    log_k       5.8000 
+
+ +1.000Cm+3               +1.000Cl-                = CmCl+2                
+    log_k       0.2400 
+
+ +1.000Cm+3               +2.000Cl-                = CmCl2+                
+    log_k      -0.7400 
+
+ +1.000Cm+3               +1.000SO4-2              = CmSO4+                
+    log_k       3.3000 
+
+ +1.000Cm+3               +2.000SO4-2              = Cm(SO4)2-             
+    log_k       3.7000 
+
+ +1.000Cm+3               +1.000NO3-               = CmNO3+2               
+    log_k       1.3300 
+
+ +1.000Cm+3               +1.000H2PO4-             = CmH2PO4+2             
+    log_k       3.0000 
+
+ +1.000Cm+3               +1.000CO3-2              = CmCO3+                
+    log_k       8.0000 
+
+ +1.000Cm+3               +2.000CO3-2              = Cm(CO3)2-             
+    log_k      12.9000 
+
+ +1.000Cm+3               +3.000CO3-2              = Cm(CO3)3-3            
+    log_k      15.0000 
+
+ +1.000Cm+3               +1.000HCO3-              = CmHCO3+2              
+    log_k       3.1000 
+
+ +1.000Cm+3               +1.000SiO(OH)3-          = CmSiO(OH)3+2          
+    log_k       8.1000
+    
+ +1.000Cm+3               +1.000SCN-               = CmSCN+2               
+    log_k       1.3000  
+
+# Cm(III)  SUPPLEMENTAL DATA
+# ==========================
+
+ +1.000Ca+2               +1.000Cm+3               +3.000H2O                -3.000H+                 = CaCm(OH)3+2           
+    log_k     -26.3000 
+
+ +2.000Ca+2               +1.000Cm+3               +4.000H2O                -4.000H+                 = Ca2Cm(OH)4+3          
+    log_k     -37.2000 
+
+ +3.000Ca+2               +1.000Cm+3               +6.000H2O                -6.000H+                 = Ca3Cm(OH)6+3          
+    log_k     -60.7000 
+
+###################################################################################################################
+
+# New implemented aqueous species - Updated values
+
+################################################################################################################### 
+
+### Iron from NEA TDB, Vol. 13a  ##################################################################################
+
+
++1.000Fe+2      = 1.000Fe+3  +   e-             
+    	log_k     -13.051
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013]; their Fe+2 + H+ = Fe+3 + 0.5H2(g) with logK -13.051
+
+### Oxide/Hydroxide ############
+
++1.000Fe+2   + 1.000H2O                 = FeOH+       +        H+          
+    	log_k      -9.1
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
++1.000Fe+3   + 1.000H2O                 = FeOH+2      +        H+          
+    	log_k      -2.1500 
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
++1.000Fe+3   + 2.000H2O                 = Fe(OH)2+    +       2H+          
+    	log_k      -4.8
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
++2.000Fe+3   + 2.000H2O                 = Fe2(OH)2+4  +       2H+         
+    	log_k      -2.82 
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
+### Carbonate ############
+
++1.000Fe+3   +3.000CO3-2              = Fe(CO3)3-3                 
+    	log_k      24.0 
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
++1.000Fe+3   +1.000CO3-2 + H2O        = Fe(OH)CO3   +   H+               
+	log_k       10.7
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013]
+
++1.000Fe+2   +2.000HCO3-   = Fe(CO3)2-2 + 2H+               
+    	log_k      -13.62 
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013], converted from 
+	# FeCO3(cr) + CO2(g) + H2O(l) = Fe(CO3)2-2 + 2H+ with logK -21.794
+
+### Chloride ############
+
++1.000Fe+3          +1.000Cl-                       = FeCl+2                
+    	log_k       1.52
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
++1.000Fe+3          +2.000Cl-                       = FeCl2+                
+    	log_k       2.2
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
++1.000Fe+3          +3.000Cl-                       = FeCl3                 
+    	log_k       1.02
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
++1.000Fe+3          +4.000Cl-                      = FeCl4-                 
+    	log_k       -0.98
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
+### Fluoride ############
+
++1.000Fe+2               +1.000F-                 = FeF+                  
+    	log_k       1.7 
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
+### Sulfate ############
+
++1.000Fe+2               +1.000SO4-2              = FeSO4                 
+    	log_k       2.44 
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
++1.000Fe+3               +1.000SO4-2               = FeSO4+                
+    	log_k       4.25
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
++1.000Fe+3               +2.000SO4-2              = Fe(SO4)2-             
+    	log_k       6.22 
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
+######################################################################################################################
+
+PHASES
+
+# PMATCH MINERALS
+
+# Minerals  RECOMMENDED DATA
+
+##### Original PSI/NAGRA TDB 12/07  #################################################################################
+
+Anhydrite             
+CaSO4                  =  +1.000Ca+2               +1.000SO4-2             
+    log_k      -4.3575 
+
+Aragonite             
+CaCO3                  =  +1.000Ca+2               -1.000H+                 +1.000HCO3-             
+    log_k       1.9928 
+
+As(cr)                
+As                     =  +1.000HAsO4-2            +7.000H+                 +5.000e-                 -4.000H2O               
+    log_k     -40.9892 
+
+Barite                
+BaSO4                  =  +1.000Ba+2               +1.000SO4-2             
+    log_k      -9.9704 
+
+Brucite               
+Mg(OH)2                =  +1.000Mg+2               +2.000H2O                -2.000H+                
+    log_k      16.8400 
+
+Calcite               
+CaCO3                  =  +1.000Ca+2               -1.000H+                 +1.000HCO3-             
+    log_k       1.8490 
+
+MgCalcite_NT14    # for PW in OPA section at Mt. Russelin (borehole NT-14) 
+CaCO3                  =  +1.000Ca+2               -1.000H+                 +1.000HCO3-             
+    log_k       2.01672 # calculated by Marco to account for Mg incorporation in pure mineral 
+
+Celestite             
+SrSO4                  =  +1.000Sr+2               +1.000SO4-2             
+    log_k      -6.6319 
+
+Dolomite(dis)         
+CaMg(CO3)2             =  +1.000Ca+2               +1.000Mg+2               -2.000H+                 +2.000HCO3-             
+    log_k       4.1180 
+
+Dolomite(ord)         
+CaMg(CO3)2             =  +1.000Ca+2               +1.000Mg+2               -2.000H+                 +2.000HCO3-             
+    log_k       3.5680 
+
+#Fe(cr)                
+#Fe                     =  +1.000Fe+2               +2.000e-                
+#    log_k      13.8226 
+# commented out, as we added Fe+3 data from NEA TDB Vol. 13a
+
+Fluorite              
+CaF2                   =  +1.000Ca+2               +2.000F-                
+    log_k     -10.5997 
+
+#Goethite              
+#FeOOH                  =  +2.000H2O                -3.000H+                 +1.000Fe+3              
+#    log_k      -1.0000 
+# commented out, as we added Fe+3 data from NEA TDB Vol. 13a
+
+Graphite              
+C                      =  +1.000HCO3-              +5.000H+                 +4.000e-                 -3.000H2O               
+    log_k     -21.8192 
+
+Gypsum                
+CaSO4:2H2O             =  +1.000Ca+2               +1.000SO4-2              +2.000H2O               
+    log_k      -4.5809 
+
+Hausmannite           
+MnMn2O4                =  +3.000Mn+2               +4.000H2O                -8.000H+                 -2.000e-                
+    log_k      61.0300 
+
+Manganite             
+MnOOH                  =  +1.000Mn+2               +2.000H2O                -3.000H+                 -1.000e-                
+    log_k      25.3400 
+
+#Melanterite           
+#FeSO4:7H2O             =  +1.000Fe+2               +1.000SO4-2              +7.000H2O               
+#    log_k      -2.2093 
+# commented out, as we added Fe+3 data from NEA TDB Vol. 13a
+
+Mo(cr)                
+Mo                     =  +1.000MoO4-2             +8.000H+                 +6.000e-                 -4.000H2O               
+    log_k      19.6670 
+#   bug: log_k entered manually
+
+Tugarinovite          
+MoO2                   =  +1.000MoO4-2             +4.000H+                 +2.000e-                 -2.000H2O               
+    log_k      29.9560 
+#   bug: log_k entered manually
+
+Molybdite             
+MoO3                   =  +1.000MoO4-2             +2.000H+                 -1.000H2O               
+    log_k      12.0550 
+#   bug: log_k entered manually
+
+Nb2O5(cr)             
+Nb2O5                  =  +2.000NbO3-              +2.000H+                 -1.000H2O               
+    log_k      24.3410 
+#   bug: log_k entered manually
+
+NbO2(cr)              
+NbO2                   =  +1.000NbO3-              +2.000H+                 +1.000e-                 -1.000H2O               
+    log_k       7.9780 
+#   bug: log_k entered manually
+
+Portlandite           
+Ca(OH)2                =  +1.000Ca+2               +2.000H2O                -2.000H+                
+    log_k      22.8000 
+
+Pyrochroite           
+Mn(OH)2                =  +1.000Mn+2               +2.000H2O                -2.000H+                
+    log_k      15.2000 
+
+Pyrolusite            
+MnO2                   =  +1.000Mn+2               +2.000H2O                -4.000H+                 -2.000e-                
+    log_k      41.3800 
+
+Rhodochrosite         
+MnCO3                  =  +1.000Mn+2               +1.000HCO3-              -1.000H+                
+    log_k      -0.8011 
+
+Rhodochrosite(syn)    
+MnCO3                  =  +1.000Mn+2               +1.000HCO3-              -1.000H+                
+    log_k      -0.0611 
+
+#Siderite              
+#FeCO3                  =  +1.000Fe+2               +1.000HCO3-              -1.000H+                
+#    log_k      -0.5612 
+# commented out, as we added Fe+3 data from NEA TDB Vol. 13a
+
+#FeCO3(pr)             
+#FeCO3                  =  +1.000Fe+2               +1.000HCO3-              -1.000H+                
+#    log_k      -0.1211 
+# commented out, as we added Fe+3 data from NEA TDB Vol. 13a
+
+Strontianite          
+SrCO3                  =  +1.000Sr+2               -1.000H+                 +1.000HCO3-             
+    log_k       1.0583 
+
+Witherite             
+BaCO3                  =  +1.000Ba+2               -1.000H+                 +1.000HCO3-             
+    log_k       1.7672 
+
+#Hematite              
+#Fe2O3                  =  +3.000H2O                -6.000H+                 +2.000Fe+3              
+#    log_k       1.1200 
+# commented out, as we added Fe+3 data from NEA TDB Vol. 13a
+
+Pyrite                
+FeS2                   =  +1.000Fe+2               +2.000HS-                -2.000H+                 -2.000e-                
+    log_k     -18.5000 
+# commented out, as we added Fe+3 data from NEA TDB Vol. 13a
+
+#Troilite              
+#FeS                    =  +1.000Fe+2               +1.000HS-                -1.000H+                
+#    log_k      -5.3100 
+# commented out, as we added Fe+3 data from NEA TDB Vol. 13a
+
+Magnesite             
+MgCO3                  =  +1.000Mg+2               -1.000H+                 +1.000HCO3-             
+    log_k       2.0410 
+
+S(rhomb)              
+S                      =  +1.000HS-                -1.000H+                 -2.000e-                
+    log_k      -2.1440 
+
+#Fe(OH)3(am)           
+#Fe(OH)3                =  +3.000H2O                -3.000H+                 +1.000Fe+3              
+#    log_k       5.0000 
+# commented out, as we added Fe+3 data from NEA TDB Vol. 13a
+
+#Fe(OH)3(mic)          
+#Fe(OH)3                =  +3.000H2O                -3.000H+                 +1.000Fe+3              
+#    log_k       3.0000 
+# commented out, as we added Fe+3 data from NEA TDB Vol. 13a
+
+#Magnetite             
+#FeFe2O4                =  +1.000Fe+2               +4.000H2O                -8.000H+                 +2.000Fe+3              
+#    log_k      10.0200 
+# commented out, as we added Fe+3 data from NEA TDB Vol. 13a
+
+#Gibbsite              
+#Al(OH)3                =  +1.000Al+3               +3.000H2O                -3.000H+                
+#    log_k       7.7559 
+# commented out, as we added data for a generic and amorphous gibbsite
+
+
+# Si(IV)    RECOMMENDED DATA
+############################
+
+Quartz                
+SiO2                   =  +1.000Si(OH)4            -2.000H2O               
+    log_k      -3.7460 
+
+SiO2(am)              
+SiO2                   =  +1.000Si(OH)4            -2.000H2O               
+    log_k      -2.7140 
+
+Kaolinite             
+Al2Si2O5(OH)4          =  +2.000Al+3               +2.000Si(OH)4            +1.000H2O                -6.000H+                
+    log_k       7.4350 
+
+# Ni(II)    RECOMMENDED DATA
+############################
+
+NiCO3(cr)             
+NiCO3                  =  +1.000Ni+2               +1.000CO3-2             
+    log_k     -11.0000 
+
+Ni(OH)2(cr,beta)     
+Ni(OH)2                =  +1.000Ni+2               +2.000H2O                -2.000H+                
+    log_k      11.0200 
+
+NiO(cr)               
+NiO                    =  +1.000Ni+2               +1.000H2O                -2.000H+                
+    log_k      12.4800 
+
+NiCO3:5.5H2O(s)       
+NiCO3:5.5H2O           =  +1.000Ni+2               +1.000CO3-2              +5.500H2O               
+    log_k      -7.5300 
+
+Ni3(AsO4)2:8H2O(s)    
+Ni3(AsO4)2:8H2O        =  +3.000Ni+2               +2.000AsO4-3             +8.000H2O               
+    log_k     -28.1000 
+
+# Se(-II)  SUPPLEMENTAL DATA
+# ==========================
+
+MnSe(s)               
+MnSe                   =  +1.000Mn+2               +1.000Se-2              
+    log_k     -16.0000 
+
+# Se(IV)    RECOMMENDED DATA
+############################
+
+Se(cr)                
+Se                     =  +1.000SeO3-2             +6.000H+                 +4.000e-                 -3.000H2O               
+    log_k     -61.1500 
+
+NiSeO3:2H2O(cr)       
+NiSeO3:2H2O            =  +1.000Ni+2               +1.000SeO3-2             +2.000H2O               
+    log_k      -5.8000 
+
+MnSeO3:2H2O(cr)       
+MnSeO3:2H2O            =  +1.000Mn+2               +1.000SeO3-2             +2.000H2O               
+    log_k      -7.6000 
+
+MgSeO3:6H2O(cr)       
+MgSeO3:6H2O            =  +1.000Mg+2               +1.000SeO3-2             +6.000H2O               
+    log_k      -5.8200 
+
+CaSeO3:H2O(cr)        
+CaSeO3:H2O             =  +1.000Ca+2               +1.000SeO3-2             +1.000H2O               
+    log_k      -6.4000 
+
+SrSeO3(cr)            
+SrSeO3                 =  +1.000Sr+2               +1.000SeO3-2            
+    log_k      -6.3000 
+
+BaSeO3(cr)            
+BaSeO3                 =  +1.000Ba+2               +1.000SeO3-2            
+    log_k      -6.5000 
+
+# Se(VI)    RECOMMENDED DATA
+############################
+
+BaSeO4(cr)            
+BaSeO4                 =  +1.000Ba+2               +1.000SeO4-2            
+    log_k      -7.5600 
+
+# Zr(IV)    RECOMMENDED DATA
+############################
+
+Baddeleyite           
+ZrO2                   =  +1.000Zr+4               +2.000H2O                -4.000H+                
+    log_k      -7.0000 
+
+Zr(OH)4(am,fr)        
+Zr(OH)4                =  +1.000Zr+4               +4.000H2O                -4.000H+                
+    log_k      -3.2400 
+
+# Zr(IV)   SUPPLEMENTAL DATA
+# ==========================
+
+Zr(HPO4)2:H2O(cr)     
+Zr(HPO4)2:H2O          =  +1.000Zr+4               +2.000H3PO4              +1.000H2O                -4.000H+                
+    log_k     -22.8000 
+
+
+# Tc(IV)    RECOMMENDED DATA
+############################
+
+TcO2:1.6H2O(s)        
+TcO2:1.6H2O            =  +1.000TcO(OH)2           +0.600H2O               
+    log_k      -8.4000 
+
+# Pd(II)    RECOMMENDED DATA
+############################
+
+Pd(cr)                
+Pd                     =  +1.000Pd+2               +2.000e-                
+    log_k     -30.8000 
+
+Pd(OH)2(s)            
+Pd(OH)2                =  +1.000Pd+2               -2.000H+                 +2.000H2O               
+    log_k      -3.3000 
+
+# Tn(II)    RECOMMENDED DATA
+############################
+
+Tn(cr)                
+Tn                     =  +1.00Tn+2               +2.000e-                
+    log_k       4.6300 
+
+TnO(s)                
+TnO                    =  +1.000Tn+2               +1.000H2O                -2.000H+                
+    log_k       2.5000 
+
+TnS(pr)               
+TnS                    =  +1.000Tn+2               +1.000HS-                -1.000H+                
+    log_k     -14.7000 
+
+# Sn(IV)    RECOMMENDED DATA
+############################
+
+Cassiterite           
+SnO2                   =  +1.000Sn(OH)4            -2.000H2O               
+    log_k      -8.0000 
+
+SnO2(am)              
+SnO2                   =  +1.000Sn(OH)4            -2.000H2O               
+    log_k      -7.3000 
+
+CaSn(OH)6(s)          
+CaSn(OH)6              =  +1.000Sn(OH)4            +2.000H2O                +1.000Ca+2               -2.000H+                
+    log_k       8.7000 
+
+# Ra(II)    RECOMMENDED DATA
+############################
+
+RaCO3(cr)             
+RaCO3                  =  +1.000Ra+2               +1.000CO3-2             
+    log_k      -8.3000 
+
+RaSO4(cr)             
+RaSO4                  =  +1.000Ra+2               +1.000SO4-2             
+    log_k     -10.2600 
+
+# Eu(III)   RECOMMENDED DATA
+############################
+
+Eu(OH)3(cr)           
+Eu(OH)3                =  +1.000Eu+3               +3.000H2O                -3.000H+                
+    log_k      14.9000 
+
+Eu(OH)3(am)           
+Eu(OH)3                =  +1.000Eu+3               +3.000H2O                -3.000H+                
+    log_k      17.6000 
+
+Eu2(CO3)3(cr)         
+Eu2(CO3)3              =  +2.000Eu+3               +3.000CO3-2             
+    log_k     -35.0000 
+
+
+EuOHCO3(cr)           
+EuOHCO3                =  +1.000Eu+3               +1.000OH-                +1.000CO3-2             
+    log_k     -21.7000 
+
+EuF3(cr)              
+EuF3                   =  +1.000Eu+3               +3.000F-                
+    log_k     -17.4000 
+
+# Th(IV)    RECOMMENDED DATA
+############################
+
+ThO2(am,hyd,fr)       
+ThO2                   =  +1.000Th+4               +2.000H2O                -4.000H+                
+    log_k       9.3000 
+
+ThO2(am,hyd,ag)       
+ThO2                   =  +1.000Th+4               +2.000H2O                -4.000H+                
+    log_k       8.5000 
+
+ThF4(cr,hyd)          
+ThF4                   =  +1.000Th+4               +4.000F-                
+    log_k     -31.8000 
+
+Na6Th(CO3)5:12H2O(cr) 
+Na6Th(CO3)5:12H2O      =  +6.000Na+                +1.000Th+4               +5.000CO3-2             +12.000H2O               
+    log_k     -42.2000 
+
+# Th(IV)   SUPPLEMENTAL DATA
+# ==========================
+
+Th3(PO4)4(s)          
+Th3(PO4)4              =  +3.000Th+4               +4.000PO4-3             
+    log_k    -112.0000 
+
+# U(IV)     RECOMMENDED DATA
+############################
+
+UF4:2.5H2O(cr)        
+UF4:2.5H2O             =  +1.000U+4                +4.000F-                 +2.500H2O               
+    log_k     -30.1200 
+
+U(OH)2SO4(cr)         
+U(OH)2SO4              =  +1.000U+4                +1.000SO4-2              +2.000H2O                -2.000H+                
+    log_k      -3.1700 
+
+UO2(am,hyd)           
+UO2                    =  +1.000U+4                +2.000H2O                -4.000H+                
+    log_k       1.5000 
+
+# U(IV)    SUPPLEMENTAL DATA
+# ==========================
+
+USiO4(s)  # Coffinit            
+USiO4                  =  +1.000U+4                +1.000Si(OH)4            -4.000H+                
+    log_k      -1.5000 
+
+# U(VI)    RECOMMENDED DATA  -  With Update from THEREDA database
+####################################################################
+
+### U(VI)-Oxides ############
+
+Metaschoepite         
+UO3:2H2O               =  +1.000UO2+2              +3.000H2O                -2.000H+                
+    	log_k       5.35 
+# Original value 5.96 was updated from THEREDA database [primary reference [ALT/YAL2017])
+
+Becquerelite          
+CaU6O19:11H2O          =  +1.000Ca+2               +6.000UO2+2             +18.000H2O               -14.000H+                
+    	log_k      40.5000 
+
+Clarkeite   
+Na2U2O7:H2O	     =     +2.000Na+           +2.000UO2+2                +4.000H2O      -6.000H+                                  
+	log_k     24.4
+# This value was added from THEREDA database [primary reference [ALT/YAL2017])
+
+K2U2O7:1.5H2O(cr)   
+K2U2O7:1.5H2O	     =     +2.000K+           +2.000UO2+2                +4.500H2O      -6.000H+                                  
+	log_k     24.0
+# This value was added from THEREDA database [primary reference [CEV/YAL2018])
+
+K-Compreignacite        
+K2U6O19:11H2O          =  +2.000K+      +6.000UO2+2             +18.000H2O               -14.000H+                
+    	log_k      37.8 
+# Original value 37.10 was updated from THEREDA database [primary reference [CEV/YAL2018])
+
+Na-Compreignacite
+Na2(UO2)6O4(OH)6:7H2O  = 2.000Na+ 	+ 6.000UO2+2 		+ 17.000H2O  		- 14.000H+  
+	log_k	39.4
+# This value was added from THEREDA database (primary reference  [GOR/FEI2008])
+
+CaU2O7:3H2O(cr)        
+CaU2O7:3H2O   + 6.000H+    =  1.000Ca+2      +2.000UO2+2     +6.000H2O                    
+    	log_k   23.4 
+# This value was added from THEREDA database (primary reference [ALT/NEC2006])
+
+
+### U(VI)-Carbonates ###########
+
+Cejkaite
+Na4UO2(CO3)3 = 4.000Na+ + 3.000CO3-2 + 1.000UO2+2 
+	log_k	-27.18
+# This value was added from THEREDA database (primary reference [GUI/FAN2003])
+
+Rutherfordine         
+UO2CO3                 =  +1.000UO2+2              +1.000CO3-2             
+    log_k     -14.7600 
+
+
+### U(VI)-Silicates ############
+
+Boltwoodite        
+KUO2(SiO3OH):H2O     =  +1.000K+   +1.000UO2+2     +1.000Si(OH)4   +1.000H2O                -3.000H+                
+    log_k       4.12 
+# This value was added from THEREDA database (primary reference [SHV/MAZ2011])
+
+Na-Boltwoodite        
+NaUO2(SiO3OH):H2O     =  +1.000Na+    +1.000UO2+2      +1.000Si(OH)4    +1.000H2O         -3.000H+                
+    log_k       6.07
+# This value was added from THEREDA database (primary reference [SHV/MAZ2011])
+
+Soddyite              
+(UO2)2SiO4:2H2O        =  +2.000UO2+2              +1.000Si(OH)4            +2.000H2O                -4.000H+                
+    log_k       5.75 
+# Original value 6.2 was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+Uranophane            
+Ca(UO2)2(SiO3OH)2:5H2O =  +1.000Ca+2               +2.000UO2+2              +2.000Si(OH)4            +5.000H2O                -6.000H+                
+    log_k       10.82
+# This value was added from THEREDA database (primary reference [SHV/MAZ2011])
+
+Weeksite           
+K2(UO2)2(Si2O5)3:4H2O =  +2.000K+  +2.000UO2+2     +6.000Si(OH)4            -6.000H+                 -5.000H2O               
+    	log_k       16.91 
+# This value was added from THEREDA database (primary reference [HEM1982])
+
+Na-Weeksite           
+Na2(UO2)2(Si2O5)3:4H2O =  +2.000Na+                +2.000UO2+2              +6.000Si(OH)4            -6.000H+                 -5.000H2O               
+    log_k       1.5
+
+Sklodowskite         
+Mg(UO2)2(SiO3OH)2:6H2O =  +1.000Mg+2    +2.000UO2+2    +2.000Si(OH)4            -6.000H+                 +6.000H2O               
+    	log_k       14.48 
+# This value was added from THEREDA database (primary reference [HEM1982])
+
+Haiweeite          
+Ca(UO2)2(Si2O5)3:5H2O =  +1.000Ca+2  +2.000UO2+2     +6.000Si(OH)4            -6.000H+                 -4.000H2O               
+    	log_k       -5.52
+# This value was added from THEREDA database (primary reference [HEM1982])
+
+### U(VI)-Sulphates #############
+
+UO2SO4:2.5H2O(cr) 
+UO2SO4:2.5H2O      =  +1.000UO2+2              +1.000SO4-2              +2.500H2O                            
+    	log_k      -1.589
+# Updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+UO2SO4:3.0H2O(cr) 
+UO2SO4:3.0H2O      =  +1.000UO2+2              +1.000SO4-2              +3.000H2O                            
+    	log_k      -1.50
+# Updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+UO2SO4:3.5H2O(cr) 
+UO2SO4:3.5H2O      =  +1.000UO2+2              +1.000SO4-2              +3.500H2O                            
+    	log_k      -1.585
+# Updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+Zippeite
+K3(UO2)4(SO4)2O3OH:3.3H2O    = +3.000K+     + 4.000UO2+2 + 2.000SO4-2 + 7.300H2O  -7H+
+    	log_k      4.14
+# This value was added from THEREDA database (primary reference [SHA/SZY2016])
+
+
+### U(VI)-Phosphate ###########
+
+Autunite 
+Ca(UO2)2(PO4)2:3H2O      =  1.000Ca+2     +2.000UO2+2              +2.000PO4-3              +3.000H2O               
+    	log_k      -48.36
+# This value was added from THEREDA database (primary reference [GOR/SHV2009])
+
+Saaleite 
+Mg(UO2)2(PO4)2      =  1.000Mg+2     +2.000UO2+2              +2.000PO4-3                             
+    	log_k      -46.32
+# This value was added from THEREDA database (primary reference [MUT/HIR1968])
+
+Chernikovite          
+UO2HPO4:4H2O           =  +1.000UO2+2              +1.000H3PO4              +4.000H2O                -2.000H+                
+    log_k      -2.5000 
+
+(UO2)3(PO4)2:4H2O(cr) 
+(UO2)3(PO4)2:4H2O      =  +3.000UO2+2              +2.000H3PO4              +4.000H2O                -6.000H+                
+    log_k      -5.9600 
+
+(UO2)3(PO4)2:6H2O(cr) 
+(UO2)3(PO4)2:6H2O      =  +3.000UO2+2               +2.000PO4-3              +6.000H2O                             
+    	log_k      -49.91
+# This value was added from THEREDA database (primary reference [GUI/FAN2003])
+
+UO2(H2PO4)2:3H2O(cr) 
+UO2(H2PO4)2:3H2O      =  +1.000UO2+2              +2.000H3PO4              +3.000H2O                -2.000H+                
+    	log_k      -1.7
+# This value was added from THEREDA database (primary reference [GRE/FUG1992])
+
+
+
+# Np(IV)    RECOMMENDED DATA
+############################
+
+NpO2(am,hyd)          
+NpO2                   =  +1.000Np+4               +2.000H2O                -4.000H+                
+    log_k      -0.7000 
+
+# Np(V)     RECOMMENDED DATA
+############################
+
+NpO2OH(am,fr)         
+NpO2OH                 =  +1.000NpO2+              +1.000H2O                -1.000H+                
+    log_k       5.3000 
+
+NaNpO2CO3:3.5H2O(cr)  
+NaNpO2CO3:3.5H2O       =  +1.000Na+                +1.000NpO2+              +1.000CO3-2              +3.500H2O               
+    log_k     -11.0000 
+
+Na3NpO2(CO3)2(cr)     
+Na3NpO2(CO3)2          =  +3.000Na+                +1.000NpO2+              +2.000CO3-2             
+    log_k     -14.2200 
+
+KNpO2CO3(s)           
+KNpO2CO3               =  +1.000K+                 +1.000NpO2+              +1.000CO3-2             
+    log_k     -13.1500 
+
+K3NpO2(CO3)2(s)       
+K3NpO2(CO3)2           =  +3.000K+                 +1.000NpO2+              +2.000CO3-2             
+    log_k     -15.4600 
+
+NpO2OH(am,ag)         
+NpO2OH                 =  +1.000NpO2+              +1.000H2O                -1.000H+                
+    log_k       4.7000 
+
+# Np(VI)    RECOMMENDED DATA
+############################
+
+NpO2CO3(s)            
+NpO2CO3                =  +1.000NpO2+2             +1.000CO3-2             
+    log_k     -14.6000 
+
+NpO3:H2O(cr)          
+NpO3:H2O               =  +1.000NpO2+2             +2.000H2O                -2.000H+                
+    log_k       5.4700 
+
+K4NpO2(CO3)3(s)       
+K4NpO2(CO3)3           =  +4.000K+                 +1.000NpO2+2             +3.000CO3-2             
+    log_k     -26.4000 
+
+(NH4)4NpO2(CO3)3(s)   
+(NH4)4NpO2(CO3)3       =  +4.000NH4+               +1.000NpO2+2             +3.000CO3-2             
+    log_k     -26.8100 
+
+# Pu(III)   RECOMMENDED DATA
+############################
+
+Pu(OH)3(cr)           
+Pu(OH)3                =  +1.000Pu+3               +3.000H2O                -3.000H+                
+    log_k      15.8000 
+
+PuPO4(s,hyd)          
+PuPO4                  =  +1.000Pu+3               +1.000PO4-3             
+    log_k     -24.6000 
+
+# Pu(IV)    RECOMMENDED DATA
+############################
+
+Pu(HPO4)2(am,hyd)     
+Pu(HPO4)2              =  +1.000Pu+4               +2.000HPO4-2            
+    log_k     -30.4500 
+
+PuO2(hyd,ag)          
+PuO2                   =  +1.000Pu+4               +2.000H2O                -4.000H+                
+    log_k      -2.3300 
+
+# Pu(V)     RECOMMENDED DATA
+############################
+
+PuO2OH(am)            
+PuO2OH                 =  +1.000PuO2+              +1.000H2O                -1.000H+                
+    log_k       5.0000 
+
+# Pu(VI)    RECOMMENDED DATA
+############################
+
+PuO2(OH)2:H2O(cr)     
+PuO2(OH)2:H2O          =  +1.000PuO2+2             +3.000H2O                -2.000H+                
+    log_k       5.5000 
+
+PuO2CO3(s)            
+PuO2CO3                =  +1.000PuO2+2             +1.000CO3-2             
+    log_k     -14.6500 
+
+# Am(III)   RECOMMENDED DATA
+############################
+
+Am(OH)3(cr)           
+Am(OH)3                =  +1.000Am+3               +3.000H2O                -3.000H+                
+    log_k      15.6000 
+
+Am(OH)3(am)           
+Am(OH)3                =  +1.000Am+3               +3.000H2O                -3.000H+                
+    log_k      16.9000 
+
+Am(CO3)1.5(am,hyd)    
+Am(CO3)1.5             =  +1.000Am+3               +1.500CO3-2             
+    log_k     -16.7000 
+
+AmOHCO3:0.5H2O(cr)    
+AmOHCO3:0.5H2O         =  +1.000Am+3               +1.000OH-                +1.000CO3-2              +0.500H2O               
+    log_k     -22.4000 
+
+AmOHCO3(am,hyd)       
+AmOHCO3                =  +1.000Am+3               +1.000OH-                +1.000CO3-2             
+    log_k     -20.2000 
+
+NaAm(CO3)2:5H2O(cr)   
+NaAm(CO3)2:5H2O        =  +1.000Na+                +1.000Am+3               +2.000CO3-2              +5.000H2O               
+    log_k     -21.0000 
+
+Am2(CO3)3(am)           
+Am2(CO3)3              =  +2.000Am+3               +3.000CO3-2               
+    log_k     -33.4
+# This value was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+AmPO4(am,hyd)           
+AmPO4                =  +1.000Am+3               +1.000PO4-3               
+    log_k     -24.79 
+# This value was updated from NEA Second Update, Vol. 14 (Grenthe et al. 2020) 
+
+
+# Am(V)     RECOMMENDED DATA
+############################
+
+AmO2OH(am)            
+AmO2OH                 =  +1.000AmO2+              +1.000H2O                -1.000H+                
+    log_k       5.3000 
+
+NaAmO2CO3(s)          
+NaAmO2CO3              =  +1.000Na+                +1.000AmO2+              +1.000CO3-2             
+    log_k     -10.9000 
+
+# Cm(III)  SUPPLEMENTAL DATA
+# ==========================
+
+Cm(OH)3(am,coll)      
+Cm(OH)3                =  +1.000Cm+3               +3.000H2O                -3.000H+                
+    log_k      17.2000 
+
+
+###################################################################################################################
+
+# New implemented solid phases - Updated values
+
+################################################################################################################### 
+
+### IRON - NEA TDB Vol. 13a ###########################################################################################
+
+Fe(cr)                
+Fe       =  +1.000Fe+2  + 2.000e-                             
+    	log_k      15.893 
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013]; their Fe(cr) + 2.0H+ = Fe+2 + 1.0H2(g) with logK 15.893
+
+### Fe-Oxide/Hydroxide ########
+
+Hematite
+Fe2O3   + 3.000H2O        =    +2.000Fe+3      +  6.000OH-                 
+    	log_k      -84.11
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013]; there 0.5Fe2O3 logK -42.05
+
+Maghemite
+Fe2O3   + 3.000H2O        =    +2.000Fe+3      +  6.000OH-                 
+    	log_k      -81.2
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013]; there 0.5Fe2O3 logK -40.59
+
+#Magnetite
+#Fe3O4   + 4.000H2O        =    1.000Fe+2  +2.000Fe+3      +  8.000OH-      # Equation not clear             
+#    	log_k      -101.67
+#	# Data from NEA TDB Vol. 13a [Lemire et al., 2013]; there given only Gibbs-Energy 
+
+Goethite
+FeOOH 	+ 1.000H2O        =    +1.000Fe+3      +  3.000OH-                 
+    	log_k       -41.83
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
+Lepidocrosite
+FeOOH 	+ 1.000H2O        =    +1.000Fe+3      +  3.000OH-                 
+    	log_k       -40.13
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
+Ferrihydrite
+Fe(OH)3         =    1.000Fe+3      +  3.000OH-                
+    	log_k      -38.97
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
+### Fe-Carbonate ########
+
+Siderite
+FeCO3        =   1.000Fe+2 + 1.000HCO3- - 1.000H+               
+    	log_k      -0.349
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013]; calculated from Gibbs-Energy 
+
+### Fe-Chloride #########
+
+#FeCl2:H2O(cr)           
+#FeCl2:H2O              		=   +1.000FeCl2(cr)   +  1.000H2O       
+#    	log_k       4.38
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
+#FeCl2:2H2O(cr)           
+#FeCl2:2H2O   + 2.000H2O     	=    +1.000FeCl2:4H2O              
+#    	log_k       4.131
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
+#FeCl2:4H2O(cr)           
+#FeCl2:4H2O        		=    +1.000FeCl2(cr)  + 4.000H2O          
+#    	log_k       -5.921
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
+### Fe-Sulfate #########
+
+FeS(cr)             
+FeS         +  2.000H+           =  +1.000Fe+2               +1.000H2S                
+    	log_k      3.8
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013] 
+
+Melanterite           
+FeSO4:7H2O             =  1.000Fe+2               +1.000SO4-2              +7.000H2O               
+    	log_k      -2.279 
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013]
+
+FeSO4:4H2O(cr)           
+FeSO4:4H2O             =  1.000Fe+2               +1.000SO4-2              +4.000H2O                            
+   	log_k      -1.654
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013]; converted NEA-equation 
+
+FeSO4:H2O(cr)           
+FeSO4:H2O              =  1.000Fe+2               +1.000SO4-2              +1.000H2O                           
+    	log_k      -0.9908
+	# Data from NEA TDB Vol. 13a [Lemire et al., 2013]; converted NEA-equation 
+
+
+#### ANDRA Database ThermoChimie_PHREEQC_eDH_v9b0.dat ############################################################
+
+Albite
+NaAlSi3O8 = +1.000Na+     +1.000Al+3     -4.000H+     +3.000Si(OH)4     -4.000H2O
+     log_k     2.74         #
+      # delta_h  -82.813       kJ/mol        #
+       # Enthalpy of formation:           -3936.19      kJ/mol        00ARN/STE
+       # Type: Albite-low
+  # Data from ANDRA Data Base ThermoChimie
+
+Anorthite
+CaAl2Si2O8 = +1.000Ca+2   +2.000Al+3     -8.000H+     +2.000Si(OH)4
+     log_k     25.31        #
+     # delta_h  -314.358      kJ/mol        #
+     # Enthalpy of formation:           -4227.83      kJ/mol        00ARN/STE
+  # Data from ANDRA Data Base ThermoChimie
+
+Chlorite
+(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = +0.011Ca+2     +2.964Mg+2     +0.215Fe+3     +1.712Fe+2     +2.483Al+3     -17.468H+     +2.633Si(OH)4     +7.468H2O
+     log_k     61.23        #
+     #delta_h  -632.836      kJ/mol        #
+       # Enthalpy of formation:           -8240.69      kJ/mol        06GAI
+       # Type: Chlorite-Cca-2
+  # Data from ANDRA Data Base ThermoChimie
+
+
+Illite
+K0.85Fe0.25Al2.6Si3.15O10(OH)2 = +0.850K+     +0.250Fe+3     +2.600Al+3     -9.400H+     +3.150Si(OH)4     -0.600H2O
+     log_k     10.07        #
+     #delta_h  -252.345      kJ/mol        #
+     # Enthalpy of formation:           -5805.328     kJ/mol        07VIE
+     # Type: Illite-FeIII
+  # Data from ANDRA Data Base ThermoChimie
+
+Montmorillonite
+Na0.33Mg0.33Fe0.67Al1.0Si4O10(OH)2 = +0.330Mg+2     +0.330Na+     +0.670Fe+3     +1.000Al+3     -6.000H+     +4.000Si(OH)4     -4.000H2O
+     log_k     2.89
+  #delta_h  -137.779      kJ/mol
+  # Enthalpy of formation:           -5368.33      kJ/mol        07VIE
+      # Type: Fe-Montmorillonite-Na
+  # Data from ANDRA Data Base ThermoChimie
+
+
+##### Other Literature ######################################################################################
+
+Gibbsite(gen)
+Al(OH)3              =  +1.000Al+3               +3.000H2O                -3.000H+
+    log_k       10.35
+# Data for a generic Gibbsite phase from fit to experimental Gorleben data
+
+Gibbsite(am)
+Al(OH)3              =  +1.000Al+3               +3.000H2O                -3.000H+
+    log_k       9.6661
+# Data from Lindsay (1979)
+
+K-feldspar  # Orthoclase
+KAlSi3O8 + 4H+ + 4H2O = Al+3 + 3Si(OH)4 + K+
+       log_k     -0.12
+#      log_k calculated by logK(T)-functions (Stefánsson and Arnórsson, 2000) using T=298,15K
+#      microcline, the triclinic form of K-feldspar, was used as an analogue 
+#      published in Richter et al. (2016)
+
+Muscovite
+KAl3Si3O10(OH)2 = +1.000K+     +3.000Al+3     -10.000H+     +3.000Si(OH)4
+    log_k     14.15 # ± 0.74 (the error representing 2sigma)        #
+#   only calculations based on formation data are possible and the respective solubility constants were averaged 
+#   published in Richter et al. (2016)
+
+
+#######################################################################################################
+
+
+# PMATCH GASES
+
+CH4(g)                
+CH4                    =  +1.000CH4               
+    log_k      -2.8565 
+
+CO2(g)                
+CO2                    =  +1.000H+                 -1.000H2O                +1.000HCO3-             
+    log_k      -7.8198 
+
+H2(g)                 
+H2                     =  +1.000H2                
+    log_k      -3.1056 
+
+N2(g)                 
+N2                     =  +1.000N2                
+    log_k      -3.1864 
+
+O2(g)                 
+O2                     =  +1.000O2                
+    log_k      -2.8944 
+
+H2S(g)                
+H2S                    =  +1.000HS-                +1.000H+                
+    log_k      -8.0100 
+
+H2Se(g)               
+H2Se                   =  +1.000H2Se              
+    log_k      -1.1000 
+
+
+#####################################################################################################################
+
+# Implemented Exchange Species relevant for the Opalinus Clay 
+
+#####################################################################################################################
+
+#       Genereal Information: 
+#        
+#       Exchange Daten for all clay minerals (X), Montmorillonite (Y), Illite (Z) 
+#       Allocation CEC -> 25 % Montmorillonite, 75 % Illite (clay minerals: Illite, Illite/Smectite mixed layers = 50 % Illite and 50 % Montmorillonite (Smectite))
+
+EXCHANGE_MASTER_SPECIES 
+ X X-                   # all clay minerals
+ Z Z-                   # Illite 
+ Y Y-                   # Montmorillonite 
+
+EXCHANGE_SPECIES
+ X- = X- 
+    log_k 0.0 
+
+ X- + H+ = HX              # GD-Exp. Wersin et al. (2009), p. 53
+    log_k = 0.0
+
+ X- + Na+ = NaX
+    log_k = 0.0
+
+ X- + K+ = KX
+    log_k = 1.4            # value from Pearson et al. (2011), PC-C Modellierung  
+
+ 2X- + Ca+2 = CaX2
+   # log_k = 0.7           # value from Pearson et al. (2011) PC-C Modellierung 
+     log_k = 0.8           # value from Wersin et al. (2009), GD-Exp. 
+
+ 2X- + Mg+2 = MgX2
+   # log_k = 0.7           # value from Pearson et al. (2011) PC-C Modellierung 
+    log_k = 0.8            # value from Wersin et al. (2009), GD-Exp.
+
+ 2X- + Sr+2 = SrX2
+   # log_k = 0.7           # value from Pearson et al. (2011) PC-C Modellierung
+    log_k = 0.8            # value from Wersin et al. (2009), GD-Exp.
+
+ 2X- + Fe+2 = FeX2
+   # log_k = 0.7           # value from Pearson et al. (2011) PC-C Modellierung   
+    log_k = 0.8            # value from Wersin et al. (2009), GD-Exp.
+
+### Illite ###
+
+ Z- = Z- 
+    log_k 0.0 
+
+ Z- + H+ = HZ              # GD-Exp. Wersin et al. (2009), p. 53
+    log_k = 0.0
+
+ Z- + Na+ = NaZ
+    log_k = 0.0
+
+ Z- + K+ = KZ 
+    log_k = 0.92           # value from Wersin et al. (2009), GD-Experiment, Tab. 3-3 (Illite)   
+
+ 2Z- + Ca+2 = CaZ2
+    log_k = 0.24           # s.o. 
+
+ 2Z- + Mg+2 = MgZ2
+    log_k = 0.58           # s.o.
+
+ 2Z- + Sr+2 = SrZ2 
+    log_k = 0.24           # s.o.
+ 
+ 2Z- + Fe+2 = FeZ2
+    log_k = 0.7           # value from Pearson et al. (2011), PC-C modelling
+
+ 2Z- + UO2+2 = UO2Z2   
+    log_k = 0.65          # value from M.Stockmann (HZDR); Illite: Kc=4.5 from /BB05/ (PSI-Report)
+
+### Montmorillonite ###    
+
+ Y- = Y-
+    log_k = 0.0
+ Y- + Na+ = NaY
+    log_k = 0.0
+ Y- + H+ = HY             # GD-Exp. Wersin et al. (2009), p. 53
+    log_k = 0.0 
+ Y- + K+ = KY 
+    log_k = 1.1           # value from Wersin et al. (2009), GD-Experiment, Tab. 3-3 (Smektite)
+ 2Y- + Mg+2 = MgY2
+    log_k = 0.36          # s.o.           
+ 2Y- + Ca+2 = CaY2 
+    log_k = 0.42          # s.o.
+ 2Y- + Sr+2 = SrY2 
+    log_k = 0.37          # s.o.
+ 2Y- + Fe+2 = FeY2
+    log_k = 0.8           # value from Baeyens & Bradbury (2017), TR 17-13, Kc = 6.3, Tab. F1 and Soltermann (2014)
+ 2Y- + UO2+2 = UO2Y2   
+   log_k = 0.15           # value from M.Stockmann (HZDR); Montmorillonite: Kc=1.4 from /BB05a/ 
+                
+
+######################################################################################################################
+
+# Implemented surface species relevant in the context of the WEIMAR project (far-field of a nuclear waste repository)
+
+###################################################################################################################### 
+
+#     	General information:
+#
+# 	This data compilation focuses on surface complexation parameters (reaction equations, pK- and logK-values) for 
+#	representative sorbates (pair of element and minerals). All values are taken from the
+#	sorption database RES³T [Brendler et al. 2003] or were fitted from representative published experimental values. 
+#	As SCM Type primary the Diffuse Double Layer Model (DDL) is preferred, but in case of no/low SCM data sets 
+#	additionally other SCM models are used. Generic sites (»XOH) are prefered, with no differentiation between weak 
+#	and strong sites. All pK- and logK-values were normalized to the reference binding site 2.31 sites/nm² and corrected
+#	to ionic strenght IS=0 using the Davies equation. Full bibliographic references are available in RES³T (www.hzdr.de/res3t).
+#
+#
+#       Additions made by Theresa: 
+#       SCM-Daten für Tonminerale (Montmorrillonit = Smektit, Illit, Kaolinit, Chlorit) ergänzt basierend auf Joseph et al. (2013) = JOS13. 
+#       DDL-Modell bevorzugt mit strong (sOH) und weak (wOH) binding sites für Illit und Montmorillonit. 
+# 
+
+SURFACE_MASTER_SPECIES
+
+	Ill_w		Ill_wOH		# Ill	= Mineral group: 3-layer-clay minerals (illite)
+        Ill_s           Ill_sOH         # _w = weak binding sites, _s = strong binding sites 
+        
+        Kln_a           Kln_aOH         # Kln   = Mineral group: 2-layer clay minerals (kaolinite)
+        Kln_si          Kln_siOH        # _a = aluminol sites, _si = silanol sites  
+
+        Mll_w           Mll_wOH         # Mll   = Mineral group: 3-layer clay minerals (smectite = montmorillonite)
+        Mll_s           Mll_sOH         # _w = weak binding sites, _s = strong binding sites 
+
+        Chl             ChlOH           # Chl   = Mineral group: 4-layer clay minerals (chlorite)
+
+SURFACE_SPECIES					
+
+### Kaolinite ##################################################################################################
+	
+### Aluminol sites ###
+
+	Kln_aOH = Kln_aOH
+	log_K	0.0
+    	Kln_aOH + H+ = Kln_aOH2+
+	log_K	8.33		   				# mean of /TS96/ and /CW88/
+	Kln_aOH = Kln_aO- + H+
+	#log_K  -9.09         					# mean of /TS96/ and /CW88/
+        log_K	-9.73                                           # /JOS13/
+
+	Kln_aOH + UO2+2 = Kln_aOHUO2+2
+#	log_k	9.2						# /PAY92/ (in TS96)
+        log_k   9.5                                             # normiert auf 1.155 sites/nm2
+	Kln_aOH + UO2+2 = Kln_aOUO2+ + H+
+#	log_k	2.18						# /PAY92/ (in TS96)
+        log_k   2.48                                            # normiert auf 1.155 sites/nm2
+ 	Kln_aOH + UO2+2 + H2O = Kln_aOUO2(OH) + 2H+
+#	log_k	-4.74						# /PAY92/ (in TS96)
+        log_k   -4.44                                           # normiert auf 1.155 sites/nm2
+ 	
+### Silanol sites ###
+	
+        Kln_siOH = Kln_siOH
+	log_K	0.0
+
+	Kln_siOH = Kln_siO- + H+
+        log_K	-6.9                                            # /JOS13/
+
+        Kln_siOH + UO2+2 = Kln_siOHUO2+2
+	log_k	6.03						# /JOS13/
+	Kln_siOH + UO2+2 = Kln_siOUO2+ + H+
+	log_k   1.26						# /JOS13/
+ 	Kln_siOH + UO2+2 + H2O = Kln_siOUO2(OH) + 2H+
+	log_k   -5.54						# /JOS13/, korrigiert von MS (HZDR)
+
+### Illite ###################################################################################################
+   	
+### weak-binding sites ###
+
+	Ill_wOH = Ill_wOH
+	log_K	0.0
+    	Ill_wOH + H+ = Ill_wOH2+
+	#log_K  5.12                				# mean of /BB97b/, /WMDV98/, and /WAKWW94/
+        log_K = 4.59                                            # /JOS13/
+	Ill_wOH = Ill_wO- + H+
+	#log_K   -7.71               				# mean of /BB97b/, /WMDV98/, and /WAKWW94/
+        log_K = -7.11                                           # /JOS13/
+    
+   # U(VI)
+	Ill_wOH + UO2+2 = Ill_wOUO2+ + H+
+	#log_k   0.25						# mean of /BB05a/, /BB05c/ and /MBDSB12/ --> NE Model
+        log_k = -0.81                                           # /JOS13/
+    	Ill_wOH + UO2+2 + H2O = Ill_wOUO2(OH) + 2H+
+	#log_k   -5.75 						# mean of /BB05a/, /BB05c/ and /MBDSB12/ --> NE Model
+        log_k = -6.21                                           # /JOS13/
+
+### strong-binding sites ###
+        
+	Ill_sOH = Ill_sOH
+	log_K	0.0
+    	Ill_sOH + H+ = Ill_sOH2+
+	#log_K  5.12                				# mean of /BB97b/, /WMDV98/, and /WAKWW94/
+        log_K = 4.9                                             # /JOS13/
+	Ill_sOH = Ill_sO- + H+
+	#log_K   -7.71               				# mean of /BB97b/, /WMDV98/, and /WAKWW94/
+        log_K = -6.8                                            # /JOS13/
+
+   # U(VI)
+	Ill_sOH + UO2+2 = Ill_sOUO2+ + H+
+	#log_k   0.25						# mean of /BB05a/, /BB05c/ and /MBDSB12/ --> NE Model
+        log_k = 2.                                              # /JOS13/
+    	Ill_sOH + UO2+2 + H2O = Ill_sOUO2(OH) + 2H+
+	#log_k   -5.75 						# mean of /BB05a/, /BB05c/ and /MBDSB12/ --> NE Model
+        log_k = -4.2                                            # /JOS13/
+        Ill_sOH + UO2+2 + 2H2O = Ill_sOUO2(OH)2-1 + 3H+          
+        log_k = -10.9                                           # /JOS13/
+        Ill_sOH + UO2+2 + 3H2O = Ill_sOUO2(OH)3-2 + 4H+ 
+        log_k = -18.1                                           # /JOS13/
+
+   # U(IV) 
+   #     Ill_sOH + U+4 + H2O  = Ill_sOUOH+2 + 2H+
+   #     log_k = 7.1                                             # TR 17-11, Tab. A-3
+   #     Ill_sOH + U+4 + 2H2O = Ill_sOU(OH)2+1 + 3H+          
+   #     log_k = 3.6                                             # TR 17-11, Tab. A-3
+   #     Ill_sOH + U+4 + 4H2O = Ill_sOU(OH)4 + 5H+
+   #     log_k = -1.6                                            # TR 17-11, Tab. A-3
+
+### Montmorillonite ################################################################################################
+
+### weak-binding sites ###
+       
+	Mll_wOH = Mll_wOH
+	log_K	0.0
+    	Mll_wOH + H+ = Mll_wOH2+
+        log_K = 3.98                                            # /JOS13/
+	Mll_wOH = Mll_wO- + H+
+        log_K = -8.42                                           # /JOS13/
+   
+   # U(VI) 
+	Mll_wOH + UO2+2 = Mll_wOUO2+ + H+
+        log_k = 0.18                                            # /JOS13/
+    	Mll_wOH + UO2+2 + H2O = Mll_wOUO2(OH) + 2H+
+        log_k = -6.22                                           # /JOS13/
+
+### strong-binding sites ###
+
+	Mll_sOH = Mll_sOH
+	log_K	0.0
+    	Mll_sOH + H+ = Mll_sOH2+
+        log_K = 4.34                                            # /JOS13/
+	Mll_sOH = Mll_sO- + H+
+        log_K = -8.06                                           # /JOS13/
+
+   # U(VI) 
+	Mll_sOH + UO2+2 = Mll_sOUO2+ + H+
+        log_k = 2.94                                            # /JOS13/
+    	Mll_sOH + UO2+2 + H2O = Mll_sOUO2(OH) + 2H+
+        log_k = -3.56                                           # /JOS13/
+        Mll_sOH + UO2+2 + 2H2O = Mll_sOUO2(OH)2-1 + 3H+          
+        log_k = -11.16                                          # /JOS13/
+        Mll_sOH + UO2+2 + 3H2O = Mll_sOUO2(OH)3-2 + 4H+ 
+        log_k = -20.66                                          # /JOS13/
+
+   # U(IV) 
+   #     Mll_sOH + U+4 + H2O  = Mll_sOUOH+2 + 2H+
+   #     log_k = 7.7                                             # TR 17-11, Tab. A-3
+   #     Mll_sOH + U+4 + 2H2O = Mll_sOU(OH)2+1 + 3H+          
+   #     log_k = 4.0                                             # TR 17-11, Tab. A-3
+   #     Mll_sOH + U+4 + 4H2O = Mll_sOU(OH)4 + 5H+
+   #     log_k = -1.4                                            # TR 17-11, Tab. A-3
+
+### Chlorite #########################################################################################################
+
+	ChlOH = ChlOH
+	log_K	0.0
+    	ChlOH + H+ = ChlOH2+
+        log_K = 10.2                                            # /JOS13/
+
+	ChlOH + UO2+2 = ChlOUO2+ + H+
+        log_K = 4.51                                            # /JOS13/
+
+
+END
diff --git a/bench/surfex/SurfExBase.pqi b/bench/surfex/SurfExBase.pqi
new file mode 100644
index 000000000..a820d70e0
--- /dev/null
+++ b/bench/surfex/SurfExBase.pqi
@@ -0,0 +1,56 @@
+##  Time-stamp: "Last modified 2023-02-27 14:31:11 delucia"
+KNOBS
+ -logfile            false
+ -iterations         10000
+ -convergence_tolerance  1E-12
+ -step_size          2
+ -pe_step_size       2
+SELECTED_OUTPUT
+ -reset false
+ -high_precision true
+ -solution true
+ -state true
+ -step true 
+ -pH true 
+ -pe true
+ -ionic_strength true 
+ -water true
+USER_PUNCH
+-head total_o total_h cb  C(-4) C(4) Ca Cl Fe(2) Fe(3) H(0) K Mg Na S(-2) S(2) S(4) S(6) Sr U(4) U(5) U(6) UO2(am,hyd) KdU
+-start
+5 w=TOT("water")
+10 PUNCH TOTMOLE("O"), TOTMOLE("H"), CHARGE_BALANCE, w*TOT("C(-4)"), w*TOT("C(4)"), w*TOT("Ca"), w*TOT("Cl"), w*TOT("Fe(2)"), w*TOT("Fe(3)"), w*TOT("H(0)"), w*TOT("K"), w*TOT("Mg"), w*TOT("Na"), w*TOT("S(-2)"), w*TOT("S(2)"), w*TOT("S(4)"), w*TOT("S(6)"), w*TOT("Sr"), w*TOT("U(4)"), w*TOT("U(5)"), w*TOT("U(6)"), EQUI("UO2(am,hyd)")
+20 PUNCH ((SURF("U, Ill")+SURF("U, Mll")+SURF("U, Kln")+EDL("U, Ill")+EDL("U, Mll")+EDL("U, Kln"))/((TOT("U")*1.01583)))/(0.002251896406*1000)
+-end
+SOLUTION 1
+temp         13
+units        mol/kgw
+pH           7.06355
+pe          -2.626517
+C(4)         0.001990694
+Ca           0.02172649
+Cl           0.3227673 charge
+Fe           0.0001434717
+K            0.001902357
+Mg           0.01739704
+Na           0.2762882
+S(6)         0.01652701
+Sr           0.0004520361
+U(4)         8.147792e-12
+U(6)         2.237946e-09
+-water       0.00133
+SURFACE 1
+-equil 1
+-sites_units density
+-donnan 4.9e-10
+  Kln_aOH  1.155    11.  5.0518
+  Kln_siOH 1.155
+  Ill_sOH  0.05    100.  5.5931
+  Ill_wOH  2.26
+  Mll_sOH  0.05    100.  1.0825
+  Mll_wOH  2.26
+EXCHANGE 1
+ -equil 1
+  Z     0.0012585
+  Y     0.0009418
+END
diff --git a/bench/surfex/surfex.R b/bench/surfex/surfex.R
new file mode 100644
index 000000000..cc8e8592e
--- /dev/null
+++ b/bench/surfex/surfex.R
@@ -0,0 +1,142 @@
+## Time-stamp: "Last modified 2023-02-27 18:33:30 delucia"
+
+database <- normalizePath("./SMILE_2021_11_01_TH.dat")
+input_script <- normalizePath("./SurfExBase.pqi")
+
+cat(paste(":: R This is a test 1\n"))
+
+#################################################################
+##                          Section 1                          ##
+##                     Grid initialization                     ##
+#################################################################
+
+n <- 10
+m <- 10
+
+types <- c("scratch", "phreeqc", "rds")
+
+init_cell <- list(H = 1.476571028625e-01,
+                  O = 7.392297218936e-02,
+                  Charge = -1.765225732724e-18,
+                  `C(-4)` = 2.477908970828e-21,
+                  `C(4)` = 2.647623016916e-06,
+                  Ca = 2.889623169138e-05,
+                  Cl = 4.292806181039e-04,
+                  `Fe(2)` =1.908142472666e-07,
+                  `Fe(3)` =3.173306589931e-12,
+                  `H(0)` =2.675642675119e-15,
+                  K = 2.530134809667e-06,
+                  Mg =2.313806319294e-05,
+                  Na =3.674633059628e-04,
+                  `S(-2)` = 8.589766637180e-15,
+                  `S(2)` = 1.205284362720e-19,
+                  `S(4)` = 9.108958772790e-18,
+                  `S(6)` = 2.198092329098e-05,
+                  Sr = 6.012080128154e-07,
+                  `U(4)` = 1.039668623852e-14,
+                  `U(5)` = 1.208394829796e-15,
+                  `U(6)` = 2.976409147150e-12)
+
+grid <- list(
+  n_cells = c(n, m),
+  s_cells = c(1, 1),
+  type = "scratch",
+  init_cell = as.data.frame(init_cell, check.names = FALSE),
+  props = names(init_cell),
+  database = database,
+  input_script = input_script
+)
+
+
+##################################################################
+##                          Section 2                           ##
+##         Diffusion parameters and boundary conditions         ##
+##################################################################
+
+vecinj_diffu <- list(
+    list(H = 0.147659686316291,
+         O = 0.0739242798146046,
+         Charge = 7.46361643222701e-20,
+         `C(-4)` = 2.92438561098248e-21,
+         `C(4)` = 2.65160558871092e-06,
+         Ca = 2.89001071336443e-05,
+         Cl = 0.000429291158114428,
+         `Fe(2)` = 1.90823391198114e-07,
+         `Fe(3)` = 3.10832423034763e-12,
+         `H(0)` = 2.7888235127385e-15,
+         K = 2.5301787e-06,
+         Mg = 2.31391999937907e-05,
+         Na = 0.00036746969,
+         `S(-2)` = 1.01376078438546e-14,
+         `S(2)` = 1.42247026981542e-19,
+         `S(4)` = 9.49422092568557e-18,
+         `S(6)` = 2.19812504654191e-05,
+         Sr = 6.01218519999999e-07,
+         `U(4)` = 4.82255946569383e-12,
+         `U(5)` = 5.49050615347901e-13,
+         `U(6)` = 1.32462838991902e-09)
+)
+
+vecinj <- do.call(rbind.data.frame, vecinj_diffu)
+names(vecinj) <- grid$props
+
+## diffusion coefficients
+alpha_diffu <- c(H = 1E-6, O = 1E-6, Charge = 1E-6, `C(-4)` = 1E-6,
+                 `C(4)` = 1E-6, Ca = 1E-6, Cl = 1E-6, `Fe(2)` = 1E-6,
+                 `Fe(3)` = 1E-6, `H(0)` = 1E-6, K = 1E-6, Mg = 1E-6,
+                 Na = 1E-6, `S(-2)` = 1E-6, `S(2)` = 1E-6,
+                 `S(4)` = 1E-6, `S(6)` = 1E-6, Sr = 1E-6,
+                 `U(4)` = 1E-6, `U(5)` = 1E-6, `U(6)` = 1E-6)
+
+## list of boundary conditions/inner nodes
+
+## vecinj_inner <- list(
+##    list(1,1,1)
+## )
+
+boundary <- list(
+  "N" = rep(1, n),
+  "E" = rep(0, n),
+  "S" = rep(0, n),
+  "W" = rep(0, n)
+)
+
+diffu_list <- names(alpha_diffu)
+
+diffusion <- list(
+  init = init_cell,
+  vecinj = vecinj,
+#  vecinj_inner = vecinj_inner,
+  vecinj_index = boundary,
+  alpha = alpha_diffu
+)
+
+#################################################################
+##                          Section 3                          ##
+##                  Chemistry module (Phreeqc)                 ##
+#################################################################
+
+
+chemistry <- list(
+  database = database,
+  input_script = input_script
+)
+
+#################################################################
+##                          Section 4                          ##
+##              Putting all those things together              ##
+#################################################################
+
+
+iterations <- 10
+dt <- 200
+
+setup <- list(
+  grid = grid,
+  diffusion = diffusion,
+  chemistry = chemistry,
+  iterations = iterations,
+  timesteps = rep(dt, iterations),
+  store_result = TRUE,
+  out_save = c(5, iterations)
+)
diff --git a/data/SimComp2D.R b/data/SimComp2D.R
deleted file mode 100644
index e605aef7a..000000000
--- a/data/SimComp2D.R
+++ /dev/null
@@ -1,128 +0,0 @@
-## chemical database
-db <- RPhreeFile("mdl_quint_kin.dat", is.db=TRUE)
-phreeqc::phrLoadDatabaseString(db)
-
-## only the directory
-demodir <- system.file("extdata", "demo_rtwithmufits", package="Rmufits")
-
-prop <- c("Al", "C","Ca","Cl","Fe", "K", "Mg","Na", "Si", "pH", ## "pe",
-          "Albite", "Calcite", "Chlorite", "Illite", "Kaolinite")
-
-signif_vector <- c(7,7,7,7,7,7,7,7,7,6, 5,5,5,5,5)
-prop_type <- rep("normal", length(signif_vector))
-
-base <- c("SOLUTION 1",
-          "units  mol/kgw",
-          "pH     6.77",
-          "temp  35",
-          "-water 1",
-          "Al  8.06386e-09",
-          "C   0.0006108294",
-          "Ca  0.09709463",
-          "Cl  4.340042",
-          "Fe  1.234357e-05",
-          "K   0.01117434",
-          "Mg  0.0406959",
-          "Na  4.189209",
-          "Si  0.0001935754",
-          "INCREMENTAL_REACTIONS true",
-          "KINETICS 1 ",
-          "-steps 86400",
-          "-bad_step_max 10000",
-          "-cvode  true",
-          "Albite",
-          "-m      8.432165", ## 1540.0",
-          "-parms  01.54  100",
-          "Calcite",
-          "-m   0.0",
-          "-parms  10  100",
-          "Chlorite",
-          "-m      1.106585", ## 202.100",
-          "-parms  64.84  100",
-          "Illite",
-          "-m      0.9549153", ## 174.400",
-          "-parms  43.38  100",
-          "Kaolinite",
-          "-m      0.0",
-          "-parms  29.17  100",
-          "END")
-
-selout <- c("KNOBS",
-            "-convergence_tolerance 1E-6",
-            "SELECTED_OUTPUT",
-            "-reset            false",
-            "USER_PUNCH",
-            "-head  Al C Ca Cl Fe K Mg Na Si pH Albite Calcite Chlorite Illite Kaolinite", ## pe
-            "10 PUNCH TOT(\"Al\"), TOT(\"C\"), TOT(\"Ca\"), TOT(\"Cl\"), TOT(\"Fe\"), TOT(\"K\"), TOT(\"Mg\"), TOT(\"Na\"), TOT(\"Si\"), -LA(\"H+\"), KIN(\"Albite\"), KIN(\"Calcite\"), KIN(\"Chlorite\"), KIN(\"Illite\"), KIN(\"Kaolinite\")" )
-
-## Define initial conditions as equilibrium with primary minerals
-ipr <- c(Al  = 8.689e-10,
-         C   = 0.0006108,
-         Ca  = 0.09709,
-         Cl  = 4.34,
-         Fe  = 1.802e-06,
-         K   = 0.01131,
-         Mg  = 0.04074,
-         Na  = 4.189,
-         Si  = 7.653e-05,
-         pH  = 6.889,
-         Albite    =  5.0,
-         Calcite   =  0.0,
-         Chlorite  = 10.0,
-         Illite    =  2.0,
-         Kaolinite =  0.0
-         )
-
-initstate <- matrix(rep(ipr, 2500), byrow=TRUE, ncol=length(ipr))
-colnames(initstate) <- names(ipr)
-
-vecinj <- c(Al= 8.694e-10,
-            C = 8.182e-01,
-            Ca= 9.710e-02,
-            Cl= 4.340e+00,
-            Fe= 1.778e-06,
-            K = 1.131e-02,
-            Mg= 4.074e-02,
-            Na= 4.189e+00,
-            Si= 7.652e-05,
-            pH= 2.556228)
-
-
-## setup boundary conditions for transport - we have already read the
-## GRID with the following code:
-## grid <- Rmufits::ReadGrid(paste0(demodir,"/d2ascii.run.GRID.SUM"))
-## cbound <- which(grid$cell$ACTNUM == 2)
-## dput(cbound)
-cbound <- c(1L, 50L, 100L, 150L, 200L, 250L, 300L, 350L, 400L, 450L, 500L,
-            550L, 600L, 650L, 700L, 750L, 800L, 850L, 900L, 950L, 1000L,
-            1050L, 1100L, 1150L, 1200L, 1250L, 1300L, 1350L, 1400L, 1450L,
-            1500L, 1550L, 1600L, 1650L, 1700L, 1750L, 1800L, 1850L, 1900L,
-            1950L, 2000L, 2050L, 2100L, 2150L, 2200L, 2250L, 2300L, 2350L,
-            2400L, 2450L, 2451L, 2452L, 2453L, 2454L, 2455L, 2456L, 2457L,
-            2458L, 2459L, 2460L, 2461L, 2462L, 2463L, 2464L, 2465L, 2466L,
-            2467L, 2468L, 2469L, 2470L, 2471L, 2472L, 2473L, 2474L, 2475L,
-            2476L, 2477L, 2478L, 2479L, 2480L, 2481L, 2482L, 2483L, 2484L,
-            2485L, 2486L, 2487L, 2488L, 2489L, 2490L, 2491L, 2492L, 2493L,
-            2494L, 2495L, 2496L, 2497L, 2498L, 2499L, 2500L)
-
-boundary_matrix <- matrix(rep(ipr[1:10], length(cbound)), byrow=TRUE, nrow=length(cbound))
-colnames(boundary_matrix) <- names(ipr[1:10])
-boundary_matrix[1, ] <- vecinj
-
-boundary_matrix <- cbind(cbound,boundary_matrix)
-
-setup <- list(n = 2500,
-              bound = boundary_matrix,
-              base  = base,
-              first = selout,
-              initsim = initstate,
-              Cf    = 1,
-              prop  = prop,
-              immobile = seq(11,15),
-              kin      = seq(11,15),
-              phase   = "FLUX1",
-              density = "DEN1",
-              reduce = FALSE,
-              snapshots = demodir, ## directory where we will read MUFITS SUM files
-              gridfile  = paste0(demodir,"/d2ascii.run.GRID.SUM")
-              )
diff --git a/data/SimCompKtz.R b/data/SimCompKtz.R
deleted file mode 100644
index 335d71b5e..000000000
--- a/data/SimCompKtz.R
+++ /dev/null
@@ -1,131 +0,0 @@
-db <- RPhreeFile("mdl_quint_kin.dat", is.db=TRUE)
-phreeqc::phrLoadDatabaseString(db)
-
-## only the directory
-demodir <- "./snaps/"
-         
-base <- c("SOLUTION 1",
-          "units  mol/kgw",
-          "pH     6.77",
-          "temp  35",
-          "-water 1",
-          "Al  8.06386e-09",
-          "C   0.0006108294",
-          "Ca  0.09709463",
-          "Cl  4.340042",
-          "Fe  1.234357e-05",
-          "K   0.01117434", 
-          "Mg  0.0406959",
-          "Na  4.189209",
-          "Si  0.0001935754",
-          "INCREMENTAL_REACTIONS true",
-          "KINETICS 1 ",
-          "-steps 86400", 
-          "-bad_step_max 10000",
-          "-cvode  true",
-          "Albite",
-          "-m      8.432165", ## 1540.0",
-          "-parms  01.54  100",
-          "Calcite",
-          "-m   0.0",
-          "-parms  10  100",
-          "Chlorite",
-          "-m      1.106585", ## 202.100",
-          "-parms  64.84  100",
-          "Illite",
-          "-m      0.9549153", ## 174.400",
-          "-parms  43.38  100",
-          "Kaolinite",
-          "-m      0.0",
-          "-parms  29.17  100",
-          "END")
-
-selout <- c("KNOBS",
-            "-convergence_tolerance 1E-6",
-            "SELECTED_OUTPUT",
-            "-reset            false",
-            "USER_PUNCH",
-            "-head  Al C Ca Cl Fe K Mg Na Si pH Albite Calcite Chlorite Illite Kaolinite", ## pe 
-            "10 PUNCH TOT(\"Al\"), TOT(\"C\"), TOT(\"Ca\"), TOT(\"Cl\"), TOT(\"Fe\"), TOT(\"K\"), TOT(\"Mg\"), TOT(\"Na\"), TOT(\"Si\"), -LA(\"H+\"), KIN(\"Albite\"), KIN(\"Calcite\"), KIN(\"Chlorite\"), KIN(\"Illite\"), KIN(\"Kaolinite\")" )
-
-## Define initial conditions as equilibrium with primary minerals
-ipr <- c(Al  = 8.689e-10,
-         C   = 0.0006108,
-         Ca  = 0.09709,
-         Cl  = 4.34,
-         Fe  = 1.802e-06,
-         K   = 0.01131,
-         Mg  = 0.04074,
-         Na  = 4.189,
-         Si  = 7.653e-05,
-         pH  = 6.889,
-         Albite    =  5.0,
-         Calcite   =  0.0,
-         Chlorite  = 10.0,
-         Illite    =  2.0,
-         Kaolinite =  0.0
-         )
-
-initstate <- matrix(rep(ipr, 648420), byrow=TRUE, ncol=length(ipr))
-colnames(initstate) <- names(ipr)
-
-vecinj <- c(Al= 8.694e-10,
-            C = 8.182e-01,
-            Ca= 9.710e-02,
-            Cl= 4.340e+00,
-            Fe= 1.778e-06,
-            K = 1.131e-02,
-            Mg= 4.074e-02,
-            Na= 4.189e+00,
-            Si= 7.652e-05,
-            pH= 2.556228)
-
-            
-            
-
-prop <- c("Al", "C","Ca","Cl","Fe", "K", "Mg","Na", "Si", "pH", ## "pe",
-          "Albite", "Calcite", "Chlorite", "Illite", "Kaolinite")
-
-bound_elm <- c(1L, 2L, 3L, 4L, 5L, 6L, 7L, 8L, 9L, 10L, 11L, 12L, 13L, 14L, 
-               15L, 16L, 17L, 18L, 19L, 20L, 21L, 22L, 23L, 24L, 25L, 26L, 27L, 
-               28L, 29L, 30L, 31L, 32L, 33L, 34L, 35L, 36L, 37L, 38L, 39L, 40L, 
-               41L, 42L, 43L, 44L, 45L, 46L, 47L, 48L, 49L, 50L, 51L, 52L, 53L, 
-               54L, 55L, 56L, 57L, 58L, 59L, 60L, 61L, 62L, 63L, 64L, 65L, 66L, 
-               67L, 68L, 69L, 70L, 71L, 72L, 73L, 74L, 75L, 76L, 77L, 78L, 79L, 
-               80L, 81L, 82L, 83L, 84L, 85L, 86L, 87L, 88L, 89L, 90L, 91L, 92L, 
-               93L, 94L, 95L, 96L, 97L, 98L, 99L, 100L, 101L, 102L, 103L, 104L, 
-               105L, 106L, 107L, 108L, 214L, 215L)
-
-inj_elm <- c(7426L, 18233L, 29040L, 39847L, 
-             50654L, 61461L, 72268L, 83075L, 93882L, 104689L, 115496L, 126303L, 
-             137110L, 147917L, 158724L, 169531L, 180338L, 191145L, 201952L, 
-             212759L, 223566L, 234373L, 245180L, 255987L, 266794L, 277601L, 
-             288408L, 299215L, 310022L, 320829L, 331636L, 342443L, 353250L, 
-             364057L, 374864L, 385671L, 396478L, 407285L, 418092L, 428899L, 
-             439706L, 450513L, 461320L, 472127L, 482934L, 493741L, 504548L, 
-             515355L)
-
-cbound <- inj_elm
-
-boundinit <- matrix(rep(vecinj, length(cbound)), ncol=length(vecinj), byrow=TRUE) 
-myboundmat <- cbind(cbound,boundinit)
-
-## distinguish between injection and real boundaries
-colnames(myboundmat) <- c("cbound", names(vecinj))
-
-setup <- list(n=648420,
-              base=base, 
-              bound=myboundmat, 
-              first=selout, 
-              initsim=initstate,  
-              Cf=1, 
-              prop=prop, 
-              immobile=seq(11,15),
-              kin= seq(11,15),
-              phase="FLUX1",
-              density="DENS",
-              reduce=TRUE,
-              snapshots="snaps/AllSnaps_cmp_v3.rds",
-              gridfile ="snaps/GridKtz_cmp_v3.rds")
-
-         
diff --git a/data/SimDol2D.R b/data/SimDol2D.R
deleted file mode 100644
index 84eb3ac91..000000000
--- a/data/SimDol2D.R
+++ /dev/null
@@ -1,120 +0,0 @@
-## chemical database
-db <- RPhreeFile(system.file("extdata", "phreeqc_kin.dat",
-                             package="RedModRphree"), is.db=TRUE)
-
-phreeqc::phrLoadDatabaseString(db)
-
-## only the directory
-demodir <- system.file("extdata", "demo_rtwithmufits", package="Rmufits")
-
-prop <- c("C","Ca","Cl","Mg","pH","pe","O2g", "Calcite","Dolomite")
-
-signif_vector <- c(7,7,7,7,7,7,7,5,5)
-prop_type <- c("act","act","act","act","logact","logact","ignore","act","act")
-
-
-base <- c("SOLUTION 1",
-          "units mol/kgw",
-          "temp 25.0",
-          "water 1",
-          "pH 9.91 charge",
-          "pe 4.0",
-          "C   1.2279E-04",
-          "Ca  1.2279E-04",
-          "Mg 0.001",
-          "Cl 0.002",
-          "PURE 1",
-          "O2g -0.1675 10",
-          "KINETICS 1",
-          "-steps 100",
-          "-step_divide 100",
-          "-bad_step_max 2000",
-          "Calcite", "-m      0.000207",
-          "-parms  0.0032",
-          "Dolomite",
-          "-m      0.0",
-          "-parms  0.00032",
-          "END")
-
-selout <- c("SELECTED_OUTPUT", "-high_precision true", "-reset false",
-            "-time", "-soln", "-temperature true", "-water true",
-            "-pH", "-pe", "-totals C Ca Cl Mg",
-            "-kinetic_reactants Calcite Dolomite", "-equilibrium O2g")
-
-initsim <- c("SELECTED_OUTPUT", "-high_precision true",
-             "-reset false",
-             "USER_PUNCH",
-             "-head C Ca Cl Mg pH pe O2g Calcite Dolomite",
-             "10 PUNCH TOT(\"C\"), TOT(\"Ca\"), TOT(\"Cl\"), TOT(\"Mg\"), -LA(\"H+\"), -LA(\"e-\"), EQUI(\"O2g\"), EQUI(\"Calcite\"), EQUI(\"Dolomite\")",
-             "SOLUTION 1",
-             "units mol/kgw",
-             "temp 25.0", "water 1",
-             "pH 9.91 charge",
-             "pe 4.0",
-             "C   1.2279E-04",
-             "Ca  1.2279E-04",
-             "Cl 1E-12",
-             "Mg 1E-12",
-             "PURE 1",
-             "O2g     -0.6788 10.0",
-             "Calcite  0.0 2.07E-3",
-             "Dolomite 0.0 0.0",
-             "END")
-
-vecinj <- c("C"= 0,
-            "Ca"  = 0,
-            "Cl"  = 0.002,
-            "Mg"  = 0.001,
-            "pe"   = 4,
-            "pH"   = 7)
-
-init <- c("C(4)"= 1.2279E-4,
-          "Ca"  =1.2279E-4,
-          "Cl"  =0,        
-          "Mg"  =0,
-          "pe"  =4,
-          "pH"  =7,
-          "Calcite"= 2.07e-4,
-          "Dolomite"= 0)
-
-
-## setup boundary conditions for transport - we have already read the
-## GRID with the following code:
-## grid <- Rmufits::ReadGrid(paste0(demodir,"/d2ascii.run.GRID.SUM"))
-## cbound <- which(grid$cell$ACTNUM == 2)
-## dput(cbound)
-cbound <- c(1L, 50L, 100L, 150L, 200L, 250L, 300L, 350L, 400L, 450L, 500L, 
-            550L, 600L, 650L, 700L, 750L, 800L, 850L, 900L, 950L, 1000L, 
-            1050L, 1100L, 1150L, 1200L, 1250L, 1300L, 1350L, 1400L, 1450L, 
-            1500L, 1550L, 1600L, 1650L, 1700L, 1750L, 1800L, 1850L, 1900L, 
-            1950L, 2000L, 2050L, 2100L, 2150L, 2200L, 2250L, 2300L, 2350L, 
-            2400L, 2450L, 2451L, 2452L, 2453L, 2454L, 2455L, 2456L, 2457L, 
-            2458L, 2459L, 2460L, 2461L, 2462L, 2463L, 2464L, 2465L, 2466L, 
-            2467L, 2468L, 2469L, 2470L, 2471L, 2472L, 2473L, 2474L, 2475L, 
-            2476L, 2477L, 2478L, 2479L, 2480L, 2481L, 2482L, 2483L, 2484L, 
-            2485L, 2486L, 2487L, 2488L, 2489L, 2490L, 2491L, 2492L, 2493L, 
-            2494L, 2495L, 2496L, 2497L, 2498L, 2499L, 2500L)
-
-boundinit <- matrix(rep(init[-c(7,8)], length(cbound)), byrow=TRUE, nrow=length(cbound))
-myboundmat <- cbind(cbound,boundinit)
-myboundmat[cbound==1, c(2:7)] <- vecinj
-colnames(myboundmat) <- c("cbound", names(vecinj))
-
-# TODO: dt and iterations
-
-setup <- list(n=2500,
-              bound=myboundmat,   
-              base=base,
-              first=selout,
-              initsim=initsim,
-              Cf=1,
-              prop=prop,
-              immobile=c(7,8,9),
-              kin= c(8,9),
-              ann=list(O2g=-0.1675), 
-              phase="FLUX1",
-              density="DEN1",
-              reduce=FALSE,
-              snapshots=demodir, ## directory where we will read MUFITS SUM files
-              gridfile=paste0(demodir,"/d2ascii.run.GRID.SUM")
-              )
diff --git a/data/SimDolKtz.R b/data/SimDolKtz.R
deleted file mode 100644
index f52b65df2..000000000
--- a/data/SimDolKtz.R
+++ /dev/null
@@ -1,130 +0,0 @@
-# library(RedModRphree)
-# library(Rmufits)
-# library(RcppVTK)
-
-db <- RPhreeFile(system.file("extdata", "phreeqc_kin.dat",
-                             package="RedModRphree"), is.db=TRUE)
-
-phreeqc::phrLoadDatabaseString(db)
-
-prop <- c("C","Ca","Cl","Mg","pH","pe","O2g", "Calcite","Dolomite")
-signif_vector <- c(7,7,7,7,7,7,7,5,5)
-prop_type <- c("act","act","act","act","logact","logact","ignore","act","act")
-
-
-base <- c("SOLUTION 1",
-          "units mol/kgw",
-          "temp 25.0",
-          "water 1",
-          "pH 9.91 charge",
-          "pe 4.0",
-          "C   1.2279E-04",
-          "Ca  1.2279E-04",
-          "Mg 0.001",
-          "Cl 0.002",
-          "PURE 1",
-          "O2g -0.1675 10",
-          "KINETICS 1",
-          "-steps 100",
-          "-step_divide 100",
-          "-bad_step_max 2000",
-          "Calcite", "-m      0.000207",
-          "-parms  0.0032",
-          "Dolomite",
-          "-m      0.0",
-          "-parms  0.00032",
-          "END")
-
-selout <- c("SELECTED_OUTPUT",
-            "-high_precision true",
-            "-reset false",
-            "-time",
-            "-soln",
-            "-temperature true",
-            "-water true",
-            "-pH",
-            "-pe",
-            "-totals C Ca Cl Mg",
-            "-kinetic_reactants Calcite Dolomite",
-            "-equilibrium O2g")
-
-initsim <- c("SELECTED_OUTPUT",
-             "-high_precision true",
-             "-reset false",
-             "USER_PUNCH",
-             "-head C Ca Cl Mg pH pe O2g Calcite Dolomite",
-             "10 PUNCH TOT(\"C\"), TOT(\"Ca\"), TOT(\"Cl\"), TOT(\"Mg\"), -LA(\"H+\"), -LA(\"e-\"), EQUI(\"O2g\"), EQUI(\"Calcite\"), EQUI(\"Dolomite\")",
-             "SOLUTION 1",
-             "units mol/kgw",
-             "temp 25.0", "water 1",
-             "pH 9.91 charge",
-             "pe 4.0",
-             "C   1.2279E-04",
-             "Ca  1.2279E-04",
-             "Cl 1E-12",
-             "Mg 1E-12",
-             "PURE 1",
-             "O2g     -0.6788 10.0",
-             "Calcite  0.0 2.07E-3",
-             "Dolomite 0.0 0.0",
-             "END")
-
-vecinj <- c("C"= 0,
-            "Ca"  = 0,
-            "Cl"  = 0.002,
-            "Mg"  = 0.001,
-            "pe"   = 4,
-            "pH"   = 7)
-
-init <- c("C(4)"= 1.2279E-4,
-          "Ca"  =1.2279E-4,
-          "Cl"  =0,        
-          "Mg"  =0,
-          "pe"  =4,
-          "pH"  =7,
-          "Calcite"= 2.07e-4,
-          "Dolomite"= 0)
-
-bound_elm <- c(1L, 2L, 3L, 4L, 5L, 6L, 7L, 8L, 9L, 10L, 11L, 12L, 13L, 14L, 
-               15L, 16L, 17L, 18L, 19L, 20L, 21L, 22L, 23L, 24L, 25L, 26L, 27L, 
-               28L, 29L, 30L, 31L, 32L, 33L, 34L, 35L, 36L, 37L, 38L, 39L, 40L, 
-               41L, 42L, 43L, 44L, 45L, 46L, 47L, 48L, 49L, 50L, 51L, 52L, 53L, 
-               54L, 55L, 56L, 57L, 58L, 59L, 60L, 61L, 62L, 63L, 64L, 65L, 66L, 
-               67L, 68L, 69L, 70L, 71L, 72L, 73L, 74L, 75L, 76L, 77L, 78L, 79L, 
-               80L, 81L, 82L, 83L, 84L, 85L, 86L, 87L, 88L, 89L, 90L, 91L, 92L, 
-               93L, 94L, 95L, 96L, 97L, 98L, 99L, 100L, 101L, 102L, 103L, 104L, 
-               105L, 106L, 107L, 108L, 214L, 215L)
-
-inj_elm <- c(7426L, 18233L, 29040L, 39847L, 
-             50654L, 61461L, 72268L, 83075L, 93882L, 104689L, 115496L, 126303L, 
-             137110L, 147917L, 158724L, 169531L, 180338L, 191145L, 201952L, 
-             212759L, 223566L, 234373L, 245180L, 255987L, 266794L, 277601L, 
-             288408L, 299215L, 310022L, 320829L, 331636L, 342443L, 353250L, 
-             364057L, 374864L, 385671L, 396478L, 407285L, 418092L, 428899L, 
-             439706L, 450513L, 461320L, 472127L, 482934L, 493741L, 504548L, 
-             515355L)
-
-cbound <- inj_elm
-
-boundinit <- matrix(rep(vecinj, length(cbound)), ncol=length(vecinj), byrow=TRUE) 
-myboundmat <- cbind(cbound,boundinit)
-
-## distinguish between injection and real boundaries
-colnames(myboundmat) <- c("cbound", names(vecinj))
-
-setup <- list(n=648420,
-              bound=myboundmat,
-              base=base,
-              first=selout,
-              initsim=initsim,
-              Cf=1,
-              prop=prop,
-              immobile=c(7,8,9),
-              kin= c(8,9),
-              ann=list(O2g=-0.1675),
-              phase="FLUX1",
-              density="DENS",
-              reduce=FALSE,
-              snapshots="snaps/AllSnaps_cmp_v3.rds",
-              gridfile ="snaps/GridKtz_cmp_v3.rds"
-              )
diff --git a/data/mdl_quint_kin.dat b/data/mdl_quint_kin.dat
deleted file mode 100644
index f4835bcdf..000000000
--- a/data/mdl_quint_kin.dat
+++ /dev/null
@@ -1,2625 +0,0 @@
-SOLUTION_MASTER_SPECIES
-O	H2O	0.0	15.9994	15.9994
-Al	Al+3	0.0	26.9815	26.9815
-Ba	Ba+2	0.0	137.327	137.327
-Br	Br-	0.0	79.904	79.904
-C	HCO3-	0.0	12.011	12.011
-Ca	Ca+2	0.0	40.078	40.078
-Cl	Cl-	0.0	35.4527	35.4527
-Cr	Cr+3	0.0	51.9961	51.9961
-Cs	Cs+	0.0	132.905	132.905
-F	F-	0.0	18.9984	18.9984
-Fe	Fe+2	0.0	55.847	55.847
-H	H+	0.0	1.00794	1.00794
-I	I-	0.0	126.904	126.904
-K	K+	0.0	39.0983	39.0983
-Li	Li+	0.0	6.941	6.941
-Mg	Mg+2	0.0	24.305	24.305
-Mn	Mn+2	0.0	54.938	54.938
-Mo	MoO4-2	0.0	95.94	95.94
-N	NO3-	0.0	14.0067	14.0067
-Na	Na+	0.0	22.9898	22.9898
-P	HPO4-2	0.0	30.9738	30.9738
-S	SO4-2	0.0	32.066	32.066
-Si	SiO2	0.0	28.0855	28.0855
-Sr	Sr+2	0.0	87.62	87.62
-B	B(OH)3	0.0	10.811	10.811
-Co	Co+2	0.0	58.9332	58.9332
-Cu	Cu+2	0.0	63.546	63.546
-Ni	Ni+2	0.0	58.6934	58.6934
-Zn	Zn+2	0.0	65.39	65.39
-E	e-	0.0	0	0
-O(-2)	H2O	0.0	0.0
-H(1)	H+	-1.0	0.0
-O(0)	O2	0.0	O
-H(0)	H2	0.0	H
-SOLUTION_SPECIES
-H2O = H2O
-	log_k	0.0
-Al+3 = Al+3
-	log_k	0.0
-Ba+2 = Ba+2
-	log_k	0.0
-Br- = Br-
-	log_k	0.0
-HCO3- = HCO3-
-	log_k	0.0
-Ca+2 = Ca+2
-	log_k	0.0
-Cl- = Cl-
-	log_k	0.0
-Cr+3 = Cr+3
-	log_k	0.0
-Cs+ = Cs+
-	log_k	0.0
-F- = F-
-	log_k	0.0
-Fe+2 = Fe+2
-	log_k	0.0
-H+ = H+
-	log_k	0.0
-I- = I-
-	log_k	0.0
-K+ = K+
-	log_k	0.0
-Li+ = Li+
-	log_k	0.0
-Mg+2 = Mg+2
-	log_k	0.0
-Mn+2 = Mn+2
-	log_k	0.0
-MoO4-2 = MoO4-2
-	log_k	0.0
-NO3- = NO3-
-	log_k	0.0
-Na+ = Na+
-	log_k	0.0
-HPO4-2 = HPO4-2
-	log_k	0.0
-SO4-2 = SO4-2
-	log_k	0.0
-SiO2 = SiO2
-	log_k	0.0
-Sr+2 = Sr+2
-	log_k	0.0
-B(OH)3 = B(OH)3
-	log_k	0.0
-Co+2 = Co+2
-	log_k	0.0
-Cu+2 = Cu+2
-	log_k	0.0
-Ni+2 = Ni+2
-	log_k	0.0
-Zn+2 = Zn+2
-	log_k	0.0
-e- = e-
-	log_k	0.0
-Cl- + 4 H2O = ClO4- + 8 e- + 8 H+
-	logk	-187.717
-	-analytical	98.3626	0.00897085	-57720	-38.4526	-901.663
-Cr+3 + 4 H2O = CrO4-- + 8 H+ + 3 e-
-	logk	-74.218
-	-analytical	35.5542	-0.0286437	-26783.2	-4.61493	-420.12
-Fe+2 = Fe+++ + e-
-	logk	-13.011
-	-analytical	-43.28	-0.0126166	-463.442	14.3792	-7.61902
-2 e- + 2 H+ = H2
-	logk	-3.1047
-	-analytical	-44.4193	0.0008034	332.449	16.1517	5.85343
-HPO4-2 + 2 e- + 2 H+ = HPO3-- + H2O
-	logk	-7.0529
-	-analytical	-44.9263	-0.000730404	-1740.87	17.7552	-26.6891
-9 H+ + SO4-2 + 8 e- = HS- + 4 H2O
-	logk	33.6909
-	-analytical	-20.9734	0.0282619	8351.27	7.37542	132.989
-Mn+2 = Mn+++ + e-
-	logk	-25.5088
-	-analytical	-30.985	-0.0118433	-3758.26	8.73221	-59.0759
-Mn+2 + 4 H2O = MnO4-- + 8 H+ + 4 e-
-	logk	-118.345
-	-analytical	5.68483	-0.0404547	-36066.9	3.62834	-565.402
-10 H+ + NO3- + 8 e- = NH4+ + 3 H2O
-	logk	119.149
-	-analytical	-27.4421	0.0202152	35667	8.46459	558.747
-NO3- + 2 e- + 2 H+ = NO2- + H2O
-	logk	27.7671
-	-analytical	-18.8877	-0.000839634	8453.33	7.49673	132.138
-SO4-2 + 2 e- + 2 H+ = SO3-- + H2O
-	logk	-3.6224
-	-analytical	-27.6927	-0.00236598	-285.739	10.4006	-4.10093
-7 H+ + B(OH)3 + 8 e- = BH4- + 3 H2O
-	logk	-65.0961
-	-analytical	-190.98	-0.0367462	-15374.9	76.1353	-240.047
-HPO4-2 = PO4-3 + H+
-	logk	-12.3218
-	-analytical	-59.3704	-0.0321228	-524.014	23.5855	-9.61634
-2 H2O = O2 + 4 e- + 4 H+
-	logk	-86.0039
-	-analytical	1.05677	0.00424712	-25007.3	-1.79339	-390.168
-H2O = OH- + H+
-	logk	-13.9951
-	-analytical	-67.5047	-0.0306179	-1990.13	28.0036	-32.4111
-HCO3- = CO3-2 + H+
-	logk	-10.3288
-	-analytical	-69.9531	-0.0335248	-70.9884	28.2225	-2.60731
-Al+3 + 2 H2O = AlO2- + 4 H+
-	logk	-22.879
-Al+3 + H2O = AlOH+2 + H+
-	logk	-4.957
-Al+3 + H2O = AlO+ + 2 H+
-	logk	-10.594
-Al+3 + 2 H2O = HAlO2 + 3 H+
-	logk	-16.432
-Al+3 + F- = AlF+2
-	logk	7
-Al+3 + 2 F- = AlF2+
-	logk	12.6
-Al+3 + 3 F- = AlF3
-	logk	16.7
-Al+3 + 4 F- = AlF4-
-	logk	19.4
-H2O + B(OH)3 = B(OH)4- + H+
-	logk	-9.239
-3 B(OH)3 = B3O3(OH)4- + 2 H2O + H+
-	logk	-7.6188
-4 B(OH)3 = B4O5(OH)4-2 + 3 H2O + 2 H+
-	logk	-16.2554
-Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+
-	logk	-7.5886
-Ca+2 + HCO3- = CaCO3 + H+
-	logk	-7.0017
-	-analytical	236.013	0.0560188	-8711.9	-93.1438	-134.632
-Ca+2 + H2O = CaOH+ + H+
-	logk	-12.8333
-	-analytical	57.5113	0.0114734	-5866.96	-21.8569	-91.3547
-Ca+2 + SO4-2 = CaSO4
-	logk	1.6503
-	-analytical	559.886	0.138712	-17440.1	-218.656	-279.955
-Ca+2 + Cl- = CaCl+
-	logk	-0.7659
-	-analytical	-12.4607	0.020884	1632.89	-0.00354466	26.5103
-Ca+2 + 2 Cl- = CaCl2
-	logk	-16.4677
-	-analytical	42.4008	-0.0281976	-15074.2	0.040552	-244.698
-H+ + HCO3- = CO2 + H2O
-	logk	6.3447
-	-analytical	-10.5326	0.0217452	2521.59	0.791018	40.7333
-2 CrO4-2 + 2 H+ = Cr2O7-2 + H2O
-	logk	14.7024
-	-analytical	153.121	0.0684345	-1593.19	-62.0073	-21.8141
-Cl- + Fe+2 = FeCl+
-	logk	-0.1605
-	-analytical	81.4828	0.0375106	-1449.35	-35.5403	-21.0568
-Fe+2 + HCO3- = FeHCO3+
-	logk	1.47
-Fe+2 + HCO3- = FeCO3 + H+
-	logk	-4.8788
-Fe+2 + 2 CO3-2 = Fe(CO3)2-2
-	logk	7.16
-Fe+2 + H2O = FeOH+ + H+
-	logk	-9.51
-Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
-	logk	-20.61
-Fe+3 + H2O = FeOH+2 + H+
-	logk	-2.1
-Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
-	logk	-6.3
-Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
-	logk	-14.3
-Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
-	logk	-22.3
-Fe+3 + SO4-2 = FeSO4+
-	logk	4.27
-Fe+3 + 2 SO4-2 = Fe(SO4)2-
-	logk	6.11
-Cl- + Fe+3 = FeCl+2
-	logk	1.28
-2 Cl- + Fe+3 = FeCl2+
-	logk	1.16
-F- + Fe+2 = FeF+
-	logk	1.4272
-	-analytical	93.8061	0.0389135	-1761.64	-39.6238	-25.8207
-F- + Fe+3 = FeF+2
-	logk	6.03
-Fe+3 + 2 F- = FeF2+
-	logk	10.66
-H+ + SO4-2 = HSO4-
-	logk	1.9791
-	-analytical	49.615	0.0303676	-1155.72	-21.3332	-16.3809
-H2O + SiO2 = HSiO3- + H+
-	logk	-9.8419
-	-analytical	-105.911	-0.0389391	639.77	42.6507	9.89524
-H+ + HPO4-2 = H2PO4-
-	logk	7.2054
-	-analytical	82.1441	0.0340763	-1042.97	-32.9686	-14.8494
-HPO4-2 + 2 H+ = H3PO4
-	logk	9.3751
-	-analytical	183.79	0.0673192	-3778.88	-73.4595	-56.2133
-HCO3- + Mg+2 = MgCO3 + H+
-	logk	-7.3499
-	-analytical	240.251	0.0562181	-8602.15	-95.1687	-132.792
-HCO3- + Mg+2 = MgHCO3+
-	logk	1.0357
-	-analytical	42.6713	0.0302909	-76.1074	-20.3612	0.594294
-H2O + Mg+2 = MgOH+ + H+
-	logk	-11.6825
-	-analytical	-1.23462	0.00322632	-3070.18	-0.445617	-47.4202
-NH4+ = NH3 + H+
-	logk	-9.241
-	-analytical	14.5234	0.00505255	-3044.62	-6.08535	-47.4222
-Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+
-	logk	-7.8397
-CrO4-2 + Ni+2 = NiCrO4
-	logk	2.4
-CrO4-2 + 2 H+ = H2CrO4
-	logk	6.31
-CrO4-2 + H+ = HCrO4-
-	logk	6.5238
-	-analytical	74.9937	0.0356022	-1012.39	-30.5783	-14.1396
-Br- + Cr+3 = CrBr+2
-	logk	-4.7427
-	-analytical	76.6031	0.0381767	-3303	-32.9854	-49.7402
-Cr+3 + H2O = CrOH+2 + H+
-	logk	-3.57
-Cr+3 + 2 H2O = Cr(OH)2+ + 2 H+
-	logk	-9.84
-Cr+3 + 3 H2O = Cr(OH)3 + 3 H+
-	logk	-16.19
-Cr+3 + 4 H2O = Cr(OH)4- + 4 H+
-	logk	-27.65
-2 Cr+3 + 6 H2O = Cr2O2(OH)4-2 + 8 H+
-	logk	-51.9302
-H2O + Ni+2 = NiOH+ + H+
-	logk	-9.5
-Ni+2 + 2 H2O = Ni(OH)2 + 2 H+
-	logk	-18
-Ni+2 + 3 H2O = Ni(OH)3- + 3 H+
-	logk	-29.7
-Ni+2 + 4 H2O = Ni(OH)4-2 + 4 H+
-	logk	-44.96
-Br- + Ni+2 = NiBr+
-	logk	-0.37
-Ni+2 + HCO3- = NiCO3 + H+
-	logk	-6.3288
-F- + Ni+2 = NiF+
-	logk	1.12
-	-analytical	102.353	0.0397234	-2187.25	-42.7229	-32.4787
-HCO3- + Ni+2 = NiHCO3+
-	logk	1
-Ni+2 + HPO4-2 = NiHPO4
-	logk	2.934
-Ni+2 + HPO4-2 + H+ = NiH2PO4+
-	logk	8.7494
-Ni+2 + PO4-3 = NiPO4-
-	logk	8.374
-H+ + Ni+2 + 2 HPO4-2 = NiHP2O7- + H2O
-	logk	9.268
-2 HPO4-2 + Ni+2 = NiP2O7-2 + H2O
-	logk	3.088
-NO3- + Ni+2 = NiNO3+
-	logk	0.1463
-	-analytical	149.894	0.0452863	-4225.55	-60.2379	-64.462
-PITZER
--ALPHAS
-Ca+2	Br-	2	12
-Ca+2	Cl-	2	12
-CaCl+	Cl-	2	12
-Ca+2	NO3-	0.87	12
-Ca+2	HSO4-	2	12
-Ca+2	I-	2	12
-Ca+2	SO4-2	1.4	12
-Cs+	Br-	2	12
-Cs+	Cl-	2	12
-Cs+	F-	2	12
-Cs+	I-	2	12
-Cs+	NO3-	2	12
-Cs+	OH-	2	12
-Cs+	SO4-2	2	12
-H+	Br-	2	12
-H+	Cl-	2	12
-H+	HSO4-	2	12
-H+	I-	2	12
-H+	NO3-	2	12
-H+	SO4-2	2	12
-K+	Br-	2	12
-K+	Cl-	2	12
-K+	CO3-2	2	12
-K+	F-	2	12
-K+	HCO3-	2	12
-K+	HPO4-2	2	12
-K+	HSO4-	2	12
-K+	I-	2	12
-K+	NO3-	2	12
-K+	OH-	2	12
-K+	SO4-2	2	12
-Li+	Br-	2	12
-Li+	Cl-	2	12
-Li+	I-	2	12
-Li+	NO3-	2	12
-Li+	OH-	2	12
-Li+	SO4-2	2	12
-Mg+2	Br-	2	12
-Mg+2	Cl-	2	12
-Mg+2	HCO3-	2	12
-Mg+2	HSO4-	2	12
-Mg+2	I-	2	12
-Mg+2	NO3-	1.55	12
-Mg+2	SO4-2	1.4	12
-Mn+2	Br-	2	12
-Mn+2	ClO4-	2	12
-MgOH+	Cl-	2	12
-Na+	AlO2-	2	12
-Na+	Br-	2	12
-Na+	Cl-	2	12
-Na+	CO3-2	2	12
-Na+	F-	2	12
-Na+	HCO3-	2	12
-Na+	HPO4-2	2	12
-Na+	H2PO4-	2	12
-Na+	HSO4-	2	12
-Na+	I-	2	12
-Na+	NO3-	1.43	12
-Na+	OH-	2	12
-Na+	SO4-2	2	12
-NH4+	Br-	2	12
-NH4+	Cl-	2	12
-NH4+	HCO3-	2	12
-NH4+	I-	2	12
-NH4+	NO3-	2	12
-NH4+	SO4-2	2	12
-Sr+2	Br-	2	12
-Sr+2	Cl-	2	12
-Sr+2	I-	2	12
-Sr+2	NO3-	2	12
-Al+3	Cl-	2	12
-Ba+2	Cl-	2	12
-Ba+2	Br-	2	12
-Ba+2	I-	2	12
-Ba+2	OH-	2	12
-Ba+2	ClO4-	2	12
-Ba+2	NO3-	2	12
-CaB(OH)4+	Cl-	2	12
-Ca+2	ClO4-	2	12
-Ca+2	MoO4-2	2	12
-Co+2	Cl-	2	12
-Co+2	ClO4-	2	12
-Co+2	Br-	2	12
-Co+2	I-	2	12
-Co+2	NO3-	2	12
-Co+2	SO4-2	1.4	12
-Cr+3	Cl-	2	12
-Cr+3	NO3-	2	12
-Na+	Cr(OH)4-	2	12
-Na+	Cr2O2(OH)4-2	2	12
-K+	Cr2O7-2	1.4	12
-Cu+2	Cl-	2	12
-Cu+2	NO3-	2	12
-Cu+2	SO4-2	1.4	12
-Cu+2	HSO4-	2	12
-Cu+2	Br-	2	12
-Cu+2	ClO4-	2	12
-Fe+2	Cl-	2	12
-H+	ClO4-	2	12
-K+	CrO4-2	2	12
-K+	PO4-3	2	12
-K+	B(OH)4-	2	12
-K+	B3O3(OH)4-	2	12
-K+	B4O5(OH)4-2	2	12
-Mn+2	Cl-	2	12
-Mn+2	SO4-2	1.4	12
-MgB(OH)4+	Cl-	2	12
-Na+	ClO4-	2	12
-Na+	B(OH)4-	2	12
-Na+	B3O3(OH)4-	2	12
-Na+	B4O5(OH)4-2	2	12
-Na+	PO4-3	2	12
-Na+	MoO4-2	2	12
-Na+	CrO4-2	2	12
-Ni+2	ClO4-	2	12
-Ni+2	Cl-	2	12
-Ni+2	Br-	2	12
-Ni+2	NO3-	2	12
-Ni+2	SO4-2	1.4	12
-Fe+2	SO4-2	1.4	12
-Fe+3	ClO4-	2	12
-Zn+2	Cl-	2	12
-Zn+2	Br-	2	12
-Zn+2	I-	2	12
-Zn+2	NO3-	2	12
-Zn+2	ClO4-	2	12
-Zn+2	SO4-2	1.4	12
--B0
-Ca+2	Br-	0.3816	0	0	0	0
-Ca+2	Cl-	0.303822	78.1786	1.45519e-011	0.000357022	0
-CaCl+	Cl-	0.356841	22.3581	1.45519e-011	-0.000839061	0
-Ca+2	NO3-	0.125912	144.214	0.520996	-0.000477655	0
-Ca+2	HSO4-	0.2145	0	0	0	0
-Ca+2	I-	0.4379	0	0	0	0
-Ca+2	SO4-2	0.15	0	0	0	0
-Cs+	Br-	0.0255603	-34.4283	-3.63798e-012	1.06581e-014	0
-Cs+	Cl-	0.0329801	-539.761	-2.42136	0.00272852	0
-Cs+	F-	0.1306	0	0	0	0
-Cs+	I-	0.0244	0	0	0	0
-Cs+	NO3-	-0.0758	0	0	0	0
-Cs+	OH-	0.15	0	0	0	0
-Cs+	SO4-2	0.0714	0	0	0	0
-H+	Br-	0.2085	0	0	0	0
-H+	Cl-	0.177001	-33.4777	-0.262215	0.000125778	0
-H+	HSO4-	0.209089	1054.54	5.95728	-0.00877592	0
-H+	I-	0.2211	0	0	0	0
-H+	NO3-	0.125585	560.12	4.91603	-0.0099509	0
-H+	SO4-2	0.0986192	-6703.44	-41.6862	0.0636777	0
-K+	Br-	0.0526049	-938.817	-4.4303	0.00524879	0
-K+	Cl-	0.0477812	-343.299	-1.38219	0.00134298	0
-K+	CO3-2	0.1288	0	0	0	0
-K+	F-	0.08089	0	0	0	0
-K+	HCO3-	-0.0107	0	0	0	0
-K+	HPO4-2	0.0248	0	0	0	0
-K+	HSO4-	-0.0003	0	0	0	0
-K+	I-	0.0746	0	0	0	0
-K+	NO3-	-0.0816	0	0	0	0
-K+	OH-	0.1298	0	0	0	0
-K+	SO4-2	0.0555358	-1418.43	-6.74729	0.00826907	0
-Li+	Br-	0.172803	3.72529e-009	1.45519e-011	-0.000106042	0
-Li+	Cl-	0.14847	1.86265e-009	0	-0.0001546	0
-Li+	I-	0.2104	0	0	0	0
-Li+	NO3-	0.142	0	0	0	0
-Li+	OH-	0.015	0	0	0	0
-Li+	SO4-2	0.1363	0	0	0	0
-Mg+2	Br-	0.4327	0	0	0	0
-Mg+2	Cl-	0.351136	-65.5822	-0.525061	0.000447185	0
-Mg+2	HCO3-	0.033	0	0	0	0
-Mg+2	HSO4-	0.4746	0	0	0	0
-Mg+2	I-	0.4902	0	0	0	0
-Mg+2	NO3-	0.306728	0	0	0	0
-Mg+2	SO4-2	0.222818	-5688.19	-32.8401	0.0473379	0
-Mn+2	Br-	0.44655	0	0	0	0
-Mn+2	ClO4-	0.50957	0	0	0	0
-MgOH+	Cl-	-0.1	0	0	0	0
-Na+	AlO2-	0.0452319	-1545.73	-8.3136	0.0110572	0
-Na+	Br-	0.0973867	-210.646	-0.395939	-0.000283574	0
-Na+	Cl-	0.0745618	-470.789	-1.85114	0.00165565	0
-Na+	CO3-2	0.0362048	1108.38	11.1986	-0.0233017	0
-Na+	F-	0.0215	0	0	0	0
-Na+	HCO3-	0.0280021	682.886	6.89959	-0.0144593	0
-Na+	HPO4-2	-0.0583	0	0	0	0
-Na+	H2PO4-	-0.0533	0	0	0	0
-Na+	HSO4-	0.0734349	52.5606	0.420809	-0.000821232	0
-Na+	I-	0.1195	0	0	0	0
-Na+	NO3-	-0.00129331	-482.73	-2.21016	0.00254084	0
-Na+	OH-	0.0883444	-1197.85	-6.10983	0.00743325	0
-Na+	SO4-2	0.0120596	-2189.43	-10.1448	0.0119724	0
-NH4+	Br-	0.0624	0	0	0	0
-NH4+	Cl-	0.0524921	-216.413	-0.973041	0.00106115	0
-NH4+	HCO3-	-0.038	0	0	0	0
-NH4+	I-	0.057	0	0	0	0
-NH4+	NO3-	-0.0154	0	0	0	0
-NH4+	SO4-2	0.0391673	313.414	2.51504	-0.0044742	0
-Sr+2	Br-	0.3311	0	0	0	0
-Sr+2	Cl-	0.2834	0	0	0	0
-Sr+2	I-	0.4013	0	0	0	0
-Sr+2	NO3-	0.1346	0	0	0	0
-Al+3	Cl-	0.6993	0	0	0	0
-Ba+2	Cl-	0.2628	0	0	0	0
-Ba+2	Br-	0.3146	0	0	0	0
-Ba+2	I-	0.4219	0	0	0	0
-Ba+2	OH-	0.1718	0	0	0	0
-Ba+2	ClO4-	0.3614	0	0	0	0
-Ba+2	NO3-	-0.0323	0	0	0	0
-CaB(OH)4+	Cl-	0.12	0	0	0	0
-Ca+2	ClO4-	0.4511	0	0	0	0
-Ca+2	MoO4-2	0.2	0	0	0	0
-Co+2	Cl-	0.37351	0	0	0	0
-Co+2	ClO4-	0.50409	0	0	0	0
-Co+2	Br-	0.427	0	0	0	0
-Co+2	I-	0.5213	0	0	0	0
-Co+2	NO3-	0.3119	0	0	0	0
-Co+2	SO4-2	0.2	0	0	0	0
-Cr+3	Cl-	0.72234	0	0	0	0
-Cr+3	NO3-	0.704	0	0	0	0
-Na+	Cr(OH)4-	0.045	0	0	0	0
-Na+	Cr2O2(OH)4-2	0.41	0	0	0	0
-K+	Cr2O7-2	-2.1239	0	0	0	0
-Cu+2	Cl-	0.23052	0	0	0	0
-Cu+2	NO3-	0.28124	0	0	0	0
-Cu+2	SO4-2	0.2358	0	0	0	0
-Cu+2	HSO4-	0.4755	0	0	0	0
-Cu+2	Br-	0.41247	0	0	0	0
-Cu+2	ClO4-	0.48984	0	0	0	0
-Fe+2	Cl-	0.3359	0	0	0	0
-H+	ClO4-	0.1747	0	0	0	0
-K+	CrO4-2	0.0791	0	0	0	0
-K+	PO4-3	0.3729	0	0	0	0
-K+	B(OH)4-	0.035	0	0	0	0
-K+	B3O3(OH)4-	-0.13	0	0	0	0
-K+	B4O5(OH)4-2	-0.022	0	0	0	0
-Mn+2	Cl-	0.29486	0	0	0	0
-Mn+2	SO4-2	0.201	0	0	0	0
-MgB(OH)4+	Cl-	0.16	0	0	0	0
-Na+	ClO4-	0.0554	0	0	0	0
-Na+	B(OH)4-	-0.0427	0	0	0	0
-Na+	B3O3(OH)4-	-0.056	0	0	0	0
-Na+	B4O5(OH)4-2	-0.11	0	0	0	0
-Na+	PO4-3	0.1781	0	0	0	0
-Na+	MoO4-2	0.116	0	0	0	0
-Na+	CrO4-2	0.0645	0	0	0	0
-Ni+2	ClO4-	0.49285	0	0	0	0
-Ni+2	Cl-	0.3499	0	0	0	0
-Ni+2	Br-	0.4451	0	0	0	0
-Ni+2	NO3-	0.30978	0	0	0	0
-Ni+2	SO4-2	0.1702	0	0	0	0
-Fe+2	SO4-2	0.2568	0	0	0	0
-Fe+3	ClO4-	1.412	0	0	0	0
-Zn+2	Cl-	0.2602	0	0	0	0
-Zn+2	Br-	0.466	0	0	0	0
-Zn+2	I-	0.4821	0	0	0	0
-Zn+2	NO3-	0.3481	0	0	0	0
-Zn+2	ClO4-	0.506	0	0	0	0
-Zn+2	SO4-2	0.1949	0	0	0	0
--B1
-Ca+2	Br-	1.6133	0	0	0	0
-Ca+2	Cl-	1.70143	-148.325	1.16415e-010	0.00505789	0
-CaCl+	Cl-	4.81235	3865.29	4.65661e-010	0.0112332	0
-Ca+2	NO3-	0.402371	-3219.15	-8.98838	0.00373059	0
-Ca+2	HSO4-	2.5275	0	0	0	0
-Ca+2	I-	1.8068	0	0	0	0
-Ca+2	SO4-2	3	0	0	0	0
-Cs+	Br-	0.0284193	-338.671	-1.45519e-011	5.68434e-014	0
-Cs+	Cl-	0.0429	-38	1.45519e-011	0.001306	0
-Cs+	F-	0.257	0	0	0	0
-Cs+	I-	0.0262	0	0	0	0
-Cs+	NO3-	-0.0669	0	0	0	0
-Cs+	OH-	0.3	0	0	0	0
-Cs+	SO4-2	1.2008	0	0	0	0
-H+	Br-	0.3477	0	0	0	0
-H+	Cl-	0.292923	3402.47	19.7936	-0.0279388	0
-H+	HSO4-	0.440922	296.437	2.37333	-0.00463168	0
-H+	I-	0.4907	0	0	0	0
-H+	NO3-	0.287782	2.71242e-007	1.58606e-009	0.0013396	0
-H+	SO4-2	0	0	0	0	0
-K+	Br-	0.235353	2489.76	12.542	-0.013415	0
-K+	Cl-	0.215511	-576.388	-2.88017	0.00464483	0
-K+	CO3-2	1.4333	0	0	0	0
-K+	F-	0.2021	0	0	0	0
-K+	HCO3-	0.0478	0	0	0	0
-K+	HPO4-2	1.2743	0	0	0	0
-K+	HSO4-	0.1735	0	0	0	0
-K+	I-	0.2517	0	0	0	0
-K+	NO3-	0.0494	0	0	0	0
-K+	OH-	0.32	0	0	0	0
-K+	SO4-2	0.796385	2067.13	2.32831e-010	0.0235793	0
-Li+	Br-	0.297759	990.383	5.60773	-0.00697051	0
-Li+	Cl-	0.307	7.45058e-009	2.91038e-011	0.000636	0
-Li+	I-	0.373	0	0	0	0
-Li+	NO3-	0.278	0	0	0	0
-Li+	OH-	0.14	0	0	0	0
-Li+	SO4-2	1.2705	0	0	0	0
-Mg+2	Br-	1.7528	0	0	0	0
-Mg+2	Cl-	1.65325	-2872.88	-23.0007	0.0494573	0
-Mg+2	HCO3-	0.8498	0	0	0	0
-Mg+2	HSO4-	1.7288	0	0	0	0
-Mg+2	I-	1.8041	0	0	0	0
-Mg+2	NO3-	1.25745	0	0	0	0
-Mg+2	SO4-2	3.37713	-23184	-139.335	0.217921	0
-Mn+2	Br-	1.34477	0	0	0	0
-Mn+2	ClO4-	2.16209	0	0	0	0
-MgOH+	Cl-	1.658	0	0	0	0
-Na+	AlO2-	0.30666	-4913.33	-28.5581	0.0416055	0
-Na+	Br-	0.297015	-6335.18	-37.5077	0.0558804	0
-Na+	Cl-	0.275241	-521.118	-2.88036	0.00471463	0
-Na+	CO3-2	1.51207	4412.51	44.5821	-0.0998912	0
-Na+	F-	0.2107	0	0	0	0
-Na+	HCO3-	0.0440052	1129.39	11.4109	-0.0244673	0
-Na+	HPO4-2	1.4655	0	0	0	0
-Na+	H2PO4-	0.0396	0	0	0	0
-Na+	HSO4-	0.299943	4698.12	26.8475	-0.0373912	0
-Na+	I-	0.3439	0	0	0	0
-Na+	NO3-	0.141301	-2759.36	-13.3527	0.0180629	0
-Na+	OH-	0.244421	1627.03	9.4825	-0.0115789	0
-Na+	SO4-2	1.11538	-12744.2	-67.1934	0.0891223	0
-NH4+	Br-	0.1947	0	0	0	0
-NH4+	Cl-	0.187339	0	-0.142555	0.00109395	0
-NH4+	HCO3-	0.07	0	0	0	0
-NH4+	I-	0.3157	0	0	0	0
-NH4+	NO3-	0.112	0	0	0	0
-NH4+	SO4-2	0.662847	37708.8	255.814	-0.422218	0
-Sr+2	Br-	1.7115	0	0	0	0
-Sr+2	Cl-	1.6256	0	0	0	0
-Sr+2	I-	1.86	0	0	0	0
-Sr+2	NO3-	1.38	0	0	0	0
-Al+3	Cl-	5.8447	0	0	0	0
-Ba+2	Cl-	1.4963	0	0	0	0
-Ba+2	Br-	1.5698	0	0	0	0
-Ba+2	I-	1.6868	0	0	0	0
-Ba+2	OH-	1.2	0	0	0	0
-Ba+2	ClO4-	1.5758	0	0	0	0
-Ba+2	NO3-	0.8025	0	0	0	0
-CaB(OH)4+	Cl-	0	0	0	0	0
-Ca+2	ClO4-	1.757	0	0	0	0
-Ca+2	MoO4-2	3.1973	0	0	0	0
-Co+2	Cl-	1.25999	0	0	0	0
-Co+2	ClO4-	1.96664	0	0	0	0
-Co+2	Br-	1.6598	0	0	0	0
-Co+2	I-	1.6725	0	0	0	0
-Co+2	NO3-	1.6905	0	0	0	0
-Co+2	SO4-2	2.7	0	0	0	0
-Cr+3	Cl-	5.5989	0	0	0	0
-Cr+3	NO3-	5.1847	0	0	0	0
-Na+	Cr(OH)4-	0.31	0	0	0	0
-Na+	Cr2O2(OH)4-2	0.7	0	0	0	0
-K+	Cr2O7-2	6.3443	0	0	0	0
-Cu+2	Cl-	2.20897	0	0	0	0
-Cu+2	NO3-	1.72906	0	0	0	0
-Cu+2	SO4-2	2.485	0	0	0	0
-Cu+2	HSO4-	2.428	0	0	0	0
-Cu+2	Br-	1.6627	0	0	0	0
-Cu+2	ClO4-	1.90361	0	0	0	0
-Fe+2	Cl-	1.5323	0	0	0	0
-H+	ClO4-	0.2931	0	0	0	0
-K+	CrO4-2	1.113	0	0	0	0
-K+	PO4-3	3.972	0	0	0	0
-K+	B(OH)4-	0.14	0	0	0	0
-K+	B3O3(OH)4-	0	0	0	0	0
-K+	B4O5(OH)4-2	0	0	0	0	0
-Mn+2	Cl-	2.01251	0	0	0	0
-Mn+2	SO4-2	2.98	0	0	0	0
-MgB(OH)4+	Cl-	0	0	0	0	0
-Na+	ClO4-	0.2755	0	0	0	0
-Na+	B(OH)4-	0.089	0	0	0	0
-Na+	B3O3(OH)4-	-0.91	0	0	0	0
-Na+	B4O5(OH)4-2	-0.4	0	0	0	0
-Na+	PO4-3	3.8513	0	0	0	0
-Na+	MoO4-2	2.287	0	0	0	0
-Na+	CrO4-2	1.5974	0	0	0	0
-Ni+2	ClO4-	1.98517	0	0	0	0
-Ni+2	Cl-	1.53	0	0	0	0
-Ni+2	Br-	1.49	0	0	0	0
-Ni+2	NO3-	2.10644	0	0	0	0
-Ni+2	SO4-2	2.907	0	0	0	0
-Fe+2	SO4-2	3.063	0	0	0	0
-Fe+3	ClO4-	2.989	0	0	0	0
-Zn+2	Cl-	1.6425	0	0	0	0
-Zn+2	Br-	1.6343	0	0	0	0
-Zn+2	I-	1.9455	0	0	0	0
-Zn+2	NO3-	1.6913	0	0	0	0
-Zn+2	ClO4-	1.797	0	0	0	0
-Zn+2	SO4-2	2.883	0	0	0	0
--B2
-Ca+2	Br-	0	0	0	0	0
-Ca+2	Cl-	0	0	0	0	0
-CaCl+	Cl-	0	0	0	0	0
-Ca+2	NO3-	0	0	0	0	0
-Ca+2	HSO4-	0	0	0	0	0
-Ca+2	I-	0	0	0	0	0
-Ca+2	SO4-2	0	0	0	0	0
-Cs+	Br-	0	0	0	0	0
-Cs+	Cl-	0	0	0	0	0
-Cs+	F-	0	0	0	0	0
-Cs+	I-	0	0	0	0	0
-Cs+	NO3-	0	0	0	0	0
-Cs+	OH-	0	0	0	0	0
-Cs+	SO4-2	0	0	0	0	0
-H+	Br-	0	0	0	0	0
-H+	Cl-	0	0	0	0	0
-H+	HSO4-	0	0	0	0	0
-H+	I-	0	0	0	0	0
-H+	NO3-	0	0	0	0	0
-H+	SO4-2	0	0	0	0	0
-K+	Br-	0	0	0	0	0
-K+	Cl-	0	0	0	0	0
-K+	CO3-2	0	0	0	0	0
-K+	F-	0	0	0	0	0
-K+	HCO3-	0	0	0	0	0
-K+	HPO4-2	0	0	0	0	0
-K+	HSO4-	0	0	0	0	0
-K+	I-	0	0	0	0	0
-K+	NO3-	0	0	0	0	0
-K+	OH-	0	0	0	0	0
-K+	SO4-2	0	0	0	0	0
-Li+	Br-	0	0	0	0	0
-Li+	Cl-	0	0	0	0	0
-Li+	I-	0	0	0	0	0
-Li+	NO3-	0	0	0	0	0
-Li+	OH-	0	0	0	0	0
-Li+	SO4-2	0	0	0	0	0
-Mg+2	Br-	0	0	0	0	0
-Mg+2	Cl-	0	0	0	0	0
-Mg+2	HCO3-	0	0	0	0	0
-Mg+2	HSO4-	0	0	0	0	0
-Mg+2	I-	0	0	0	0	0
-Mg+2	NO3-	0	0	0	0	0
-Mg+2	SO4-2	-35.2588	2.17039e+006	13998.3	-22.8323	0
-Mn+2	Br-	0	0	0	0	0
-Mn+2	ClO4-	0	0	0	0	0
-MgOH+	Cl-	0	0	0	0	0
-Na+	AlO2-	0	0	0	0	0
-Na+	Br-	0	0	0	0	0
-Na+	Cl-	0	0	0	0	0
-Na+	CO3-2	0	0	0	0	0
-Na+	F-	0	0	0	0	0
-Na+	HCO3-	0	0	0	0	0
-Na+	HPO4-2	0	0	0	0	0
-Na+	H2PO4-	0	0	0	0	0
-Na+	HSO4-	0	0	0	0	0
-Na+	I-	0	0	0	0	0
-Na+	NO3-	0	0	0	0	0
-Na+	OH-	0	0	0	0	0
-Na+	SO4-2	0	0	0	0	0
-NH4+	Br-	0	0	0	0	0
-NH4+	Cl-	0	0	0	0	0
-NH4+	HCO3-	0	0	0	0	0
-NH4+	I-	0	0	0	0	0
-NH4+	NO3-	0	0	0	0	0
-NH4+	SO4-2	0	0	0	0	0
-Sr+2	Br-	0	0	0	0	0
-Sr+2	Cl-	0	0	0	0	0
-Sr+2	I-	0	0	0	0	0
-Sr+2	NO3-	0	0	0	0	0
-Al+3	Cl-	0	0	0	0	0
-Ba+2	Cl-	0	0	0	0	0
-Ba+2	Br-	0	0	0	0	0
-Ba+2	I-	0	0	0	0	0
-Ba+2	OH-	0	0	0	0	0
-Ba+2	ClO4-	0	0	0	0	0
-Ba+2	NO3-	0	0	0	0	0
-CaB(OH)4+	Cl-	0	0	0	0	0
-Ca+2	ClO4-	0	0	0	0	0
-Ca+2	MoO4-2	-54.24	0	0	0	0
-Co+2	Cl-	0	0	0	0	0
-Co+2	ClO4-	0	0	0	0	0
-Co+2	Br-	0	0	0	0	0
-Co+2	I-	0	0	0	0	0
-Co+2	NO3-	0	0	0	0	0
-Co+2	SO4-2	-30.7	0	0	0	0
-Cr+3	Cl-	0	0	0	0	0
-Cr+3	NO3-	0	0	0	0	0
-Na+	Cr(OH)4-	0	0	0	0	0
-Na+	Cr2O2(OH)4-2	0	0	0	0	0
-K+	Cr2O7-2	25.9183	0	0	0	0
-Cu+2	Cl-	0	0	0	0	0
-Cu+2	NO3-	0	0	0	0	0
-Cu+2	SO4-2	-47.35	0	0	0	0
-Cu+2	HSO4-	0	0	0	0	0
-Cu+2	Br-	0	0	0	0	0
-Cu+2	ClO4-	0	0	0	0	0
-Fe+2	Cl-	0	0	0	0	0
-H+	ClO4-	0	0	0	0	0
-K+	CrO4-2	0	0	0	0	0
-K+	PO4-3	0	0	0	0	0
-K+	B(OH)4-	0	0	0	0	0
-K+	B3O3(OH)4-	0	0	0	0	0
-K+	B4O5(OH)4-2	0	0	0	0	0
-Mn+2	Cl-	0	0	0	0	0
-Mn+2	SO4-2	-40	0	0	0	0
-MgB(OH)4+	Cl-	0	0	0	0	0
-Na+	ClO4-	0	0	0	0	0
-Na+	B(OH)4-	0	0	0	0	0
-Na+	B3O3(OH)4-	0	0	0	0	0
-Na+	B4O5(OH)4-2	0	0	0	0	0
-Na+	PO4-3	0	0	0	0	0
-Na+	MoO4-2	0	0	0	0	0
-Na+	CrO4-2	0	0	0	0	0
-Ni+2	ClO4-	0	0	0	0	0
-Ni+2	Cl-	0	0	0	0	0
-Ni+2	Br-	0	0	0	0	0
-Ni+2	NO3-	0	0	0	0	0
-Ni+2	SO4-2	-40.06	0	0	0	0
-Fe+2	SO4-2	-42	0	0	0	0
-Fe+3	ClO4-	0	0	0	0	0
-Zn+2	Cl-	0	0	0	0	0
-Zn+2	Br-	0	0	0	0	0
-Zn+2	I-	0	0	0	0	0
-Zn+2	NO3-	0	0	0	0	0
-Zn+2	ClO4-	0	0	0	0	0
-Zn+2	SO4-2	-32.81	0	0	0	0
--C0
-Ca+2	Br-	-0.0025721	0	0	0	0
-Ca+2	Cl-	0.00117585	-2.49944	-2.27374e-013	-3.43691e-005	0
-CaCl+	Cl-	-0.00677088	-1.41252	1.13687e-013	1.45678e-005	0
-Ca+2	NO3-	-0.0026082	-29.6872	-0.162394	0.000220405	0
-Ca+2	HSO4-	0	0	0	0	0
-Ca+2	I-	-0.00083792	0	0	0	0
-Ca+2	SO4-2	0	0	0	0	0
-Cs+	Br-	0.000949401	52.6758	0.23335	-0.0002656	0
-Cs+	Cl-	-0.000183801	48.4733	0.216077	-0.000239736	0
-Cs+	F-	-0.0043	0	0	0	0
-Cs+	I-	-0.00365	0	0	0	0
-Cs+	NO3-	0	0	0	0	0
-Cs+	OH-	0	0	0	0	0
-Cs+	SO4-2	0.0029115	0	0	0	0
-H+	Br-	0.00152	0	0	0	0
-H+	Cl-	0.000362	-2.91038e-011	0	-3.036e-005	0
-H+	HSO4-	0	0	0	0	0
-H+	I-	0.00482	0	0	0	0
-H+	NO3-	-0.00559627	-6.57638	-0.0577192	0.000110405	0
-H+	SO4-2	0.0593003	-3029.55	-16.072	0.0202175	0
-K+	Br-	-1.47498e-005	255.458	1.25575	-0.00152465	0
-K+	Cl-	-0.000748605	36.5328	0.148205	-0.000147225	0
-K+	CO3-2	0.00049851	0	0	0	0
-K+	F-	0.00093	0	0	0	0
-K+	HCO3-	0	0	0	0	0
-K+	HPO4-2	0.016387	0	0	0	0
-K+	HSO4-	0	0	0	0	0
-K+	I-	-0.00414	0	0	0	0
-K+	NO3-	0.0066	0	0	0	0
-K+	OH-	0.0041	0	0	0	0
-K+	SO4-2	-0.0188	0	9.09495e-013	-2.66454e-015	0
-Li+	Br-	0.00476301	-92.5667	-0.462632	0.000524229	0
-Li+	Cl-	0.00370971	4.52467	0.00327989	-8.61317e-006	0
-Li+	I-	0	0	0	0	0
-Li+	NO3-	-0.00551	0	0	0	0
-Li+	OH-	0	0	0	0	0
-Li+	SO4-2	-0.0039934	0	0	0	0
-Mg+2	Br-	0.0031236	0	0	0	0
-Mg+2	Cl-	0.00652611	-26.7038	-0.213795	0.000311488	0
-Mg+2	HCO3-	0	0	0	0	0
-Mg+2	HSO4-	0	0	0	0	0
-Mg+2	I-	0.0079337	0	0	0	0
-Mg+2	NO3-	-0.00332923	0	0	0	0
-Mg+2	SO4-2	0.024365	1894.84	10.8446	-0.015634	0
-Mn+2	Br-	-0.02269	0	0	0	0
-Mn+2	ClO4-	0.01144	0	0	0	0
-MgOH+	Cl-	0	0	0	0	0
-Na+	AlO2-	-0.000303688	205.885	1.07578	-0.00143737	0
-Na+	Br-	0.000749486	-14.2959	-0.165395	0.000305237	0
-Na+	Cl-	0.00153693	48.0725	0.17468	-0.000156269	0
-Na+	CO3-2	0.0052	0	0	8.88178e-016	0
-Na+	F-	0	0	0	0	0
-Na+	HCO3-	0	0	0	0	0
-Na+	HPO4-2	0.02938	0	0	0	0
-Na+	H2PO4-	0.00795	0	0	0	0
-Na+	HSO4-	-0.00462067	-5.82077e-011	-2.27374e-013	6.82142e-006	0
-Na+	I-	0.0018	0	0	0	0
-Na+	NO3-	0.000320511	46.9542	0.224387	-0.000263788	0
-Na+	OH-	0.00399944	88.2476	0.406876	-0.000475667	0
-Na+	SO4-2	0.00657125	338.749	1.48134	-0.00164185	0
-NH4+	Br-	-0.00436	0	0	0	0
-NH4+	Cl-	-0.00307437	7.39922	0.0230712	-1.76252e-005	0
-NH4+	HCO3-	0	0	0	0	0
-NH4+	I-	-0.00308	0	0	0	0
-NH4+	NO3-	-3e-005	0	0	0	0
-NH4+	SO4-2	-0.000757091	-114.019	-0.75621	0.00120647	0
-Sr+2	Br-	0.0012251	0	0	0	0
-Sr+2	Cl-	-0.00089095	0	0	0	0
-Sr+2	I-	0.002657	0	0	0	0
-Sr+2	NO3-	-0.019925	0	0	0	0
-Al+3	Cl-	0.00273	0	0	0	0
-Ba+2	Cl-	-0.01938	0	0	0	0
-Ba+2	Br-	-0.01596	0	0	0	0
-Ba+2	I-	-0.01743	0	0	0	0
-Ba+2	OH-	0	0	0	0	0
-Ba+2	ClO4-	-0.03126	0	0	0	0
-Ba+2	NO3-	0	0	0	0	0
-CaB(OH)4+	Cl-	0	0	0	0	0
-Ca+2	ClO4-	-0.005	0	0	0	0
-Ca+2	MoO4-2	0	0	0	0	0
-Co+2	Cl-	-0.01803	0	0	0	0
-Co+2	ClO4-	0.01349	0	0	0	0
-Co+2	Br-	-0.00067	0	0	0	0
-Co+2	I-	-0.00467	0	0	0	0
-Co+2	NO3-	-0.00762	0	0	0	0
-Co+2	SO4-2	0	0	0	0	0
-Cr+3	Cl-	-0.04141	0	0	0	0
-Cr+3	NO3-	-0.05901	0	0	0	0
-Na+	Cr(OH)4-	-0.003	0	0	0	0
-Na+	Cr2O2(OH)4-2	-0.03768	0	0	0	0
-K+	Cr2O7-2	1.6682	0	0	0	0
-Cu+2	Cl-	-0.01639	0	0	0	0
-Cu+2	NO3-	-0.00842	0	0	0	0
-Cu+2	SO4-2	-0.0012	0	0	0	0
-Cu+2	HSO4-	0	0	0	0	0
-Cu+2	Br-	-0.04262	0	0	0	0
-Cu+2	ClO4-	0.00839	0	0	0	0
-Fe+2	Cl-	-0.00861	0	0	0	0
-H+	ClO4-	0.00819	0	0	0	0
-K+	CrO4-2	-0.0012	0	0	0	0
-K+	PO4-3	-0.08679	0	0	0	0
-K+	B(OH)4-	0	0	0	0	0
-K+	B3O3(OH)4-	0	0	0	0	0
-K+	B4O5(OH)4-2	0	0	0	0	0
-Mn+2	Cl-	-0.01528	0	0	0	0
-Mn+2	SO4-2	0.0182	0	0	0	0
-MgB(OH)4+	Cl-	0	0	0	0	0
-Na+	ClO4-	-0.00118	0	0	0	0
-Na+	B(OH)4-	0.0114	0	0	0	0
-Na+	B3O3(OH)4-	0	0	0	0	0
-Na+	B4O5(OH)4-2	0	0	0	0	0
-Na+	PO4-3	-0.051538	0	0	0	0
-Na+	MoO4-2	0.006	0	0	0	0
-Na+	CrO4-2	0.0094	0	0	0	0
-Ni+2	ClO4-	0.01679	0	0	0	0
-Ni+2	Cl-	-0.00471	0	0	0	0
-Ni+2	Br-	-0.00626	0	0	0	0
-Ni+2	NO3-	-0.00394	0	0	0	0
-Ni+2	SO4-2	0.0366	0	0	0	0
-Fe+2	SO4-2	0.0209	0	0	0	0
-Fe+3	ClO4-	-0.462	0	0	0	0
-Zn+2	Cl-	-0.08798	0	0	0	0
-Zn+2	Br-	-0.10792	0	0	0	0
-Zn+2	I-	-0.01427	0	0	0	0
-Zn+2	NO3-	-0.01567	0	0	0	0
-Zn+2	ClO4-	0.01132	0	0	0	0
-Zn+2	SO4-2	0.029	0	0	0	0
--THETA
-Ca+2	H+	0.092	0	0	0	0
-Ca+2	K+	0.1156	9.31323e-010	0	1.42109e-014	0
-Ca+2	Na+	0.05	1.86265e-009	7.27596e-012	0	0
-Ca+2	Mg+2	0.007	0	0	0	0
-Cs+	H+	-0.044	0	0	0	0
-Cs+	K+	0	0	0	0	0
-Cs+	Li+	-0.1242	0	0	0	0
-Cs+	Na+	-0.03886	0	0	0	0
-Cs+	Mg+2	-0.078	0	0	0	0
-H+	K+	0.005	0	0	0	0
-H+	Li+	0.015	0	0	0	0
-H+	Mg+2	0.1	0	0	0	0
-H+	Na+	0.036	0	0	0	0
-H+	NH4+	-0.019	0	0	0	0
-H+	Sr+2	0.0642	0	0	0	0
-K+	Li+	-0.0563	0	0	0	0
-K+	Mg+2	0	0	0	0	0
-K+	Na+	-0.00320349	14.0213	9.09495e-013	-2.66454e-015	0
-Li+	Na+	0.0029	0	0	0	0
-Ba+2	H+	0.0991	0	0	0	0
-Na+	Co+2	0.0382	0	0	0	0
-Ca+2	Co+2	0.1722	0	0	0	0
-Co+2	H+	0.0829	0	0	0	0
-Co+2	K+	0.0559	0	0	0	0
-Cr+3	K+	-0.07	0	0	0	0
-Cu+2	K+	-0.16	0	0	0	0
-Cu+2	Na+	0.037	0	0	0	0
-Cu+2	H+	0.084	0	0	0	0
-Mg+2	Na+	0.07	0	0	0	0
-Na+	Mn+2	0.0907	0	0	0	0
-Ni+2	H+	0.069	0	0	0	0
-Ni+2	K+	0	0	0	0	0
-Ni+2	Na+	0	0	0	0	0
-AlO2-	NO3-	0.038	0	0	0	0
-AlO2-	OH-	0.014	0	0	0	0
-Br-	Cl-	0	0	0	0	0
-Br-	OH-	-0.065	0	0	0	0
-Cl-	ClO4-	0.0341	0	0	0	0
-Cl-	CO3-2	-0.092	0	0	0	0
-Cl-	HCO3-	0.0359	0	0	0	0
-Cl-	HSO4-	-0.006	0	0	0	0
-Cl-	NO3-	0.016	0	0	0	0
-Cl-	OH-	-0.05	0	0	0	0
-ClO4-	OH-	-0.032	0	0	0	0
-Cl-	SO4-2	0.0703279	182.513	1.32573	-0.00233223	0
-ClO4-	SO4-2	0.02	0	0	0	0
-CO3-2	HCO3-	-0.04	0	0	0	0
-CO3-2	OH-	0.1	0	0	0	0
-CO3-2	SO4-2	0.02	0	0	0	0
-CO3-2	ClO4-	0.07	0	0	0	0
-HCO3-	SO4-2	0.01	0	0	0	0
-HCO3-	ClO4-	0.081	0	0	0	0
-HSO4-	SO4-2	-0.116842	-3090.83	-14.002	0.0154028	0
-OH-	SO4-2	-0.013	0	0	0	0
-OH-	Cr(OH)4-	0.014	0	0	0	0
-Cl-	CrO4-2	0.02	0	0	0	0
-Cl-	Cr2O7-2	0.1	0	0	0	0
-Br-	Cr2O7-2	-0.05	0	0	0	0
-Cl-	MoO4-2	0.035	0	0	0	0
-SO4-2	B(OH)4-	-0.012	0	0	0	0
-SO4-2	B3O3(OH)4-	0.1	0	0	0	0
-SO4-2	B4O5(OH)4-2	0.12	0	0	0	0
-Cl-	B(OH)4-	-0.065	0	0	0	0
-Cl-	B3O3(OH)4-	0.12	0	0	0	0
-Cl-	B4O5(OH)4-2	0.074	0	0	0	0
-HCO3-	B3O3(OH)4-	-0.1	0	0	0	0
-HCO3-	B4O5(OH)4-2	-0.087	0	0	0	0
--LAMDA
-Ca+2	CO2	0.23088	554.03	2.36157	-0.00253647	0
-H+	CO2	0	0	0	0	0
-K+	CO2	0.11544	277.015	1.18078	-0.00126824	0
-Mg+2	CO2	0.23088	554.03	2.36157	-0.00253647	0
-Na+	CO2	0.11544	277.015	1.18078	-0.00126824	0
-Al+3	O2	0.3095	0	0	0	0
-Ba+2	O2	0.285	0	0	0	0
-Ca+2	O2	0.2497	0	0	0	0
-H+	O2	0.0352846	81.45	-8.09461e-011	1.21206e-013	0
-K+	O2	0.151915	199.431	7.64677e-010	-1.14341e-012	0
-Li+	O2	0.149	0	0	0	0
-Mg+2	O2	0.229806	305.513	-2.15815e-010	3.23403e-013	0
-Na+	O2	0.160236	72.8644	-0.616311	0.0018462	0
-NH4+	O2	0.0751	0	0	0	0
-H+	SiO2	0	0	0	0	0
-Mg+2	SiO2	0.0821096	-3.83318e-009	-2.32691e-011	-0.0018133	0
-Na+	SiO2	-0.0788994	-1.43923e-007	-8.63577e-010	0.000118667	0
-H+	H3PO4	0.29	0	0	0	0
-Cl-	CO2	0	0	0	0	0
-SO4-2	CO2	0.0938551	640.652	2.19629	-0.00183326	0
-Cl-	O2	0	0	0	0	0
-Br-	O2	-0.0347	0	0	0	0
-CO3-2	O2	0.0964892	-277.074	2.03006e-010	-3.0343e-013	0
-HCO3-	O2	0.0854	0	0	0	0
-I-	O2	-0.0744	0	0	0	0
-NO3-	O2	-0.0377	0	0	0	0
-OH-	O2	0.0522254	15.571	-2.74032e-010	4.10103e-013	0
-SO4-2	O2	0.0877744	-274.085	1.32907e-009	-1.98728e-012	0
-ClO4-	CO2	-0.07	0	0	0	0
-Cl-	SiO2	0.142309	167.356	1.50701	-0.00321903	0
-NO3-	SiO2	0.134079	6301.5	35.5262	-0.0502191	0
-SO4-2	SiO2	0.0775993	1.55517e-007	9.33172e-010	0.00055333	0
-H2PO4-	H3PO4	-0.4	0	0	0	0
-CO2	CO2	-0.0114856	1172.99	5.6247	-0.00680013	0
-CaCl2	CaCl2	3.7094	5485.62	-1.01905e-010	0.0199031	0
-H3PO4	H3PO4	0.0503	0	0	0	0
-SiO2	SiO2	0	0	0	0	0
-CO2	SiO2	0	0	0	0	0
--ZETA
-Na+	Cl-	CO2	-0.00756938	0	0	6.05286e-006	0
-Na+	SO4-2	CO2	-0.0105	0	0	0	0
-Ba+2	Cl-	O2	0	0	0	0	0
-Ca+2	Cl-	O2	-0.0169	0	0	0	0
-Ca+2	NO3-	O2	0	0	0	0	0
-H+	Cl-	O2	-0.0077	0	0	0	0
-K+	Br-	O2	-0.00541	0	0	0	0
-K+	Cl-	O2	-0.0211	0	0	0	0
-K+	OH-	O2	-0.00706412	-15.075	-0.0452072	4.50985e-005	0
-K+	NO3-	O2	-0.0281	0	0	0	0
-K+	SO4-2	O2	0	0	0	0	0
-Li+	Cl-	O2	0	0	0	0	0
-Na+	Br-	O2	-0.00909	0	0	0	0
-Na+	Cl-	O2	-0.00918665	-2.739	3.25992e-011	-4.87959e-014	0
-Na+	CO3-2	O2	-0.0181	0	0	0	0
-Na+	HCO3-	O2	0	0	0	0	0
-Na+	NO3-	O2	-0.012	0	0	0	0
-Na+	OH-	O2	-0.0125	0	0	0	0
-Na+	SO4-2	O2	-0.046	0	0	0	0
-NH4+	SO4-2	O2	0	0	0	0	0
-H+	NO3-	SiO2	-0.0033	0	0	0	0
-Mg+2	Cl-	SiO2	-0.0514692	1.49594e-008	8.98686e-011	0.000594133	0
-Na+	Cl-	SiO2	-8.47766e-015	-1.84314e-008	-1.10633e-010	-0.0002	0
--PSI
-Ca+2	K+	Cl-	-0.043189	-27.0771	-3.63798e-012	3.55271e-015	0
-Ca+2	Na+	Cl-	-0.003	0	1.13687e-013	-6.66134e-016	0
-Ca+2	Na+	SO4-2	-0.012	0	4.54747e-013	-2.66454e-015	0
-K+	Mg+2	Cl-	-0.022	-14.27	0	0	0
-K+	Na+	Cl-	-0.00369149	-5.10213	-3.41061e-013	6.66134e-016	0
-K+	Na+	SO4-2	0.00732101	-71.6091	-0.394156	0.000606679	0
-Mg+2	Na+	Cl-	-0.012	-9.51	0	0	0
-H+	Na+	HSO4-	-0.0129	0	0	0	0
-H+	Na+	ClO4-	-0.016	0	0	0	0
-Ca+2	Na+	ClO4-	-0.02	0	0	0	0
-Na+	HCO3-	ClO4-	-0.019	0	0	0	0
-Cr+3	Na+	Cl-	0.01	0	0	0	0
-Cr+3	K+	Cl-	-0.01	0	0	0	0
-Cs+	Na+	ClO4-	0.0026	0	0	0	0
-Cs+	Na+	Cl-	-0.00135	0	0	0	0
-Cs+	Na+	SO4-2	0.0023	0	0	0	0
-Cs+	K+	Cl-	-0.0013	0	0	0	0
-Cs+	K+	SO4-2	-0.0042	0	0	0	0
-Cs+	Mg+2	Cl-	-0.044	0	0	0	0
-Cs+	Mg+2	SO4-2	-0.08	0	0	0	0
-Al+3	K+	Cl-	-0.06	0	0	0	0
-Al+3	Mg+2	Cl-	-0.024	0	0	0	0
-Ba+2	H+	Cl-	-0.0081	0	0	0	0
-Na+	Co+2	Cl-	-0.0056	0	0	0	0
-Ca+2	Co+2	Cl-	-0.0332	0	0	0	0
-Co+2	K+	Cl-	-0.0315	0	0	0	0
-Co+2	H+	Cl-	0.0075	0	0	0	0
-Cu+2	Na+	Cl-	-0.0129	0	0	0	0
-Cu+2	Na+	SO4-2	-0.0235	0	0	0	0
-Cu+2	K+	Cl-	-0.001	0	0	0	0
-Cu+2	K+	SO4-2	0.06	0	0	0	0
-Cu+2	H+	HSO4-	-0.019	0	0	0	0
-Mg+2	H+	Cl-	-0.011	0	0	0	0
-Mg+2	MgOH+	Cl-	0.028	0	0	0	0
-Na+	Mn+2	Cl-	-0.019	0	0	0	0
-Ni+2	H+	Cl-	0.0044	0	0	0	0
-Ni+2	K+	Cl-	-0.031	0	0	0	0
-Ni+2	K+	SO4-2	-0.069	0	0	0	0
-Ni+2	Na+	SO4-2	-0.015	0	0	0	0
-Ni+2	H+	Br-	0.06	0	0	0	0
-Ca+2	Cl-	SO4-2	-0.018	-6.98492e-010	-2.72848e-012	1.77636e-015	0
-K+	Cl-	SO4-2	-0.00161523	37.562	2.89901e-012	0.000284698	0
-Mg+2	Cl-	SO4-2	-0.00796	32.63	0	0	0
-Na+	AlO2-	NO3-	0.0066	0	0	0	0
-Na+	Cl-	NO3-	-0.006	0	0	0	0
-Na+	HCO3-	Cl-	-0.0143	0	0	0	0
-Na+	CO3-2	Cl-	0.016	0	0	0	0
-Na+	AlO2-	OH-	-0.0048	0	0	0	0
-Na+	Cl-	OH-	-0.00601	-9.93	0	0	0
-Na+	Cl-	SO4-2	-0.00908855	-78.6142	-0.551999	0.000946106	0
-Na+	HSO4-	SO4-2	0.0143653	258.084	1.16444	-0.00125524	0
-Na+	OH-	SO4-2	-0.0091	-11.69	0	0	0
-H+	HSO4-	SO4-2	0.02781	0	0	0	0
-Na+	ClO4-	SO4-2	0.0014	0	0	0	0
-Na+	B(OH)4-	Cl-	-0.0073	0	0	0	0
-Cs+	ClO4-	Cl-	0.0023	0	0	0	0
-Na+	ClO4-	Cl-	-0.0057	0	0	0	0
-Na+	B3O3(OH)4-	Cl-	-0.024	0	0	0	0
-Na+	B4O5(OH)4-2	Cl-	0.026	0	0	0	0
-Na+	OH-	Cr(OH)4-	-0.0048	0	0	0	0
-K+	Cl-	CrO4-2	0.035	0	0	0	0
-Na+	Cl-	CrO4-2	-0.004	0	0	0	0
-K+	Cl-	Cr2O7-2	-0.7	0	0	0	0
-K+	Br-	Cr2O7-2	-0.7	0	0	0	0
-K+	SO4-2	Cr2O7-2	-0.7	0	0	0	0
-Cu+2	Cl-	SO4-2	0.01	0	0	0	0
-Na+	Cl-	MoO4-2	0.0032	0	0	0	0
--MU
-CO2	CO2	CO2	0	0	0	0	0
-CaCl2	CaCl2	CaCl2	0	0	0	0	0
-H3PO4	H3PO4	H3PO4	0.0109	0	0	0	0
-SiO2	SiO2	SiO2	0	0	0	0	0
-CO2	CO2	SiO2	0	0	0	0	0
-SiO2	SiO2	CO2	0	0	0	0	0
--ETA
-PHASES
-Albite
-	AlNaO8Si3 + 4 H+ = 1 Al+3 + 1 Na+ + 2 H2O + 3 SiO2
-	logk	2.8495
-	-analytical	-42.136	-0.0137224	4440.75	13.7811	64.9546
-Alunite
-	Al3H6KO14S2 + 6 H+ = 1 K+ + 2 SO4-2 + 3 Al+3 + 6 H2O
-	logk	-2.4018
-	-analytical	-681.181	-0.222279	25696	266.222	393.838
-Amesite-7A
-	Al2H4Mg2O9Si + 10 H+ = 1 SiO2 + 2 Al+3 + 2 Mg+2 + 7 H2O
-	logk	39.1427
-	-analytical	-414.29	-0.0953254	32230.7	151.016	499.288
-Amesite-14A
-	Al4H8Mg4O18Si2 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O
-	logk	71.5387
-	-analytical	-818.692	-0.189557	62349.9	298.04	965.637
-Analcime
-	Al0.96H2Na0.96O7Si2.04 + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O
-	logk	6.0057
-	-analytical	-101.299	-0.0242806	7219.04	36.4798	109.295
-Analcime-dehy
-	Al0.96Na0.96O6Si2.04 + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 1.92 H2O + 2.04 SiO2
-	logk	12.3685
-	-analytical	-41.2622	-0.000938825	8092.99	10.7925	123.08
-Anhydrite
-	CaO4S = 1 Ca+2 + 1 SO4-2
-	logk	-4.3193
-	-analytical	38.2552	-0.0229225	-2591.99	-10.9298	-42.4529
-Antarcticite
-	CaCl2H12O6 = 1 Ca+2 + 2 Cl- + 6 H2O
-	logk	4.0875
-Antigorite(am)
-	H4Mg3O9Si2 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
-	logk	34.5025
-	-analytical	4.04316	0.000142474	9281.38	-0.288954	144.809
-Aragonite
-	CCaO3 + 1 H+ = 1 Ca+2 + 1 HCO3-
-	logk	1.9931
-	-analytical	-149.329	-0.048043	4908.59	60.2804	75.0803
-Arcanite
-	K2O4S = 1 SO4-2 + 2 K+
-	logk	-1.7916
-	-analytical	14.1772	-0.0209474	-2912.86	0.0189941	-47.2865
-Artinite
-	CH8Mg2O8 + 3 H+ = 1 HCO3- + 2 Mg+2 + 5 H2O
-	logk	19.656
-	-analytical	-286.088	-0.0673406	15228.1	111.019	235.523
-Barite
-	BaO4S = 1 Ba+2 + 1 SO4-2
-	logk	-9.9711
-	-analytical	-187.464	-0.0755196	2078.68	77.9943	29.4461
-Beidellite-Mg
-	Al2.33H2Mg0.165O12Si3.67 + 7.32 H+ = 0.165 Mg+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
-	logk	4.8971
-	-analytical	-74.1724	-0.0371763	9405.62	23.6379	140.607
-Beidellite-Ca
-	Al2.33Ca0.165H2O12Si3.67 + 7.32 H+ = 0.165 Ca+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
-	logk	4.9352
-	-analytical	-71.5416	-0.0370508	9159.38	22.909	136.785
-Beidellite-K
-	Al2.33H2K0.33O12Si3.67 + 7.32 H+ = 0.33 K+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
-	logk	4.6522
-	-analytical	-63.2861	-0.0350916	8389.36	20.2662	124.797
-Beidellite-Na
-	Al2.33H2Na0.33O12Si3.67 + 7.32 H+ = 0.33 Na+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
-	logk	4.9911
-	-analytical	-69.0165	-0.035417	8858.86	22.1215	132.092
-Beidellite-H
-	Al2.33H2.33O12Si3.67 + 6.99 H+ = 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O
-	logk	3.9773
-	-analytical	-62.6989	-0.0343559	8520.32	19.4903	126.89
-Bischofite
-	Cl2H12MgO6 = 1 Mg+2 + 2 Cl- + 6 H2O
-	logk	4.357
-	-analytical	-323.654	-0.0882897	9860.95	129.813	150.941
-Bloedite
-	H8MgNa2O12S2 = 1 Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
-	logk	-2.3469
-Boehmite
-	AlHO2 + 3 H+ = 1 Al+3 + 2 H2O
-	logk	8.6014
-	-analytical	-122.486	-0.0303634	9223.23	44.127	143.158
-Borax
-	B4H20Na2O17 + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O
-	logk	12.464
-Boric_acid
-	BH3O3 = 1 B(OH)3
-	logk	-0.0304
-KB5O8:4H2O
-	B5H8KO12 + 1 H+ + 3 H2O = 1 K+ + 5 B(OH)3
-	logk	4.6715
-K2B4O7:4H2O
-	B4H8K2O11 + 2 H+ + 1 H2O = 2 K+ + 4 B(OH)3
-	logk	13.9063
-NaBO2:4H2O
-	BH8NaO6 + 1 H+ = 1 Na+ + 1 B(OH)3 + 3 H2O
-	logk	9.5682
-NaB5O8:5H2O
-	B5H10NaO13 + 1 H+ + 2 H2O = 1 Na+ + 5 B(OH)3
-	logk	5.8951
-NaBO2:NaCl:2H2O
-	BH4Na2O4Cl + 1 H+ = 2 Na+ + 1 B(OH)3 + 1 H2O + 1 Cl-
-	logk	10.8402
-Brushite
-	CaH5PO6 = 1 Ca+2 + 1 HPO4-2 + 2 H2O
-	logk	-6.7334
-	-analytical	-262.806	-0.0876254	6120.43	105.732	92.5699
-Burkeite
-	CNa6O11S2 + 1 H+ = 1 HCO3- + 2 SO4-2 + 6 Na+
-	logk	9.5671
-CaBr2
-	CaBr2 = 1 Ca+2 + 2 Br-
-	logk	16.9439
-	-analytical	-208.916	-0.0782624	9784.9	87.4264	149.795
-Ca2Cl2(OH)2:H2O
-	Ca2Cl2H4O3 + 2 H+ = 2 Ca+2 + 2 Cl- + 3 H2O
-	logk	26.5313
-Ca4Cl2(OH)6:13H2O
-	Ca4Cl2H32O19 + 6 H+ = 2 Cl- + 4 Ca+2 + 19 H2O
-	logk	68.7343
-CaCl2
-	CaCl2 = 1 Ca+2 + 2 Cl-
-	logk	11.942
-	-analytical	-210.02	-0.078342	8690.98	87.3438	132.783
-CaCl2:2H2O
-	CaCl2H4O2 = 1 Ca+2 + 2 Cl- + 2 H2O
-	logk	8.1163
-CaCl2:4H2O
-	CaCl2H8O4 = 1 Ca+2 + 2 Cl- + 4 H2O
-	logk	5.7588
-CaI2
-	CaI2 = 1 Ca+2 + 2 I-
-	logk	21.6357
-	-analytical	-210.665	-0.0790864	10785.1	88.7742	165.554
-Calcite
-	CCaO3 + 1 H+ = 1 Ca+2 + 1 HCO3-
-	logk	1.8187
-	-analytical	81.4192	-0.00450092	-2718.66	-27.9245	-39.666
-Ca(NO3)2
-	CaN2O6 = 1 Ca+2 + 2 NO3-
-	logk	5.5269
-	-analytical	-199.442	-0.0734198	5401.66	84.3435	81.6669
-Ca(NO3)2:2H2O
-	CaN2O8H4 = 1 Ca+2 + 2 NO3- + 2 H2O
-	logk	3.4941
-	-analytical	-220.965	-0.0736462	4895.25	92.9336	73.7708
-Ca(NO3)2:3H2O
-	CaN2O9H6 = 1 Ca+2 + 2 NO3- + 3 H2O
-	logk	2.5539
-	-analytical	-234.344	-0.0737772	4935.91	97.9212	74.4102
-Ca(NO3)2:4H2O
-	CaN2O10H8 = 1 Ca+2 + 2 NO3- + 4 H2O
-	logk	1.7958
-	-analytical	-248.558	-0.0738614	5154.11	103.074	77.8166
-Carnallite
-	Cl3H12KMgO6 = 1 K+ + 1 Mg+2 + 3 Cl- + 6 H2O
-	logk	4.2296
-	-analytical	-262.031	-0.0773511	6959.18	107.466	104.27
-Carobbite
-	KF = 1 K+ + 1 F-
-	logk	4.4286
-	-analytical	-105.303	-0.0370254	3436.65	44.1403	52.1929
-Celadonite
-	AlH2KMgO12Si4 + 6 H+ = 1 Al+3 + 1 K+ + 1 Mg+2 + 4 H2O + 4 SiO2
-	logk	7.8372
-	-analytical	-95.5787	-0.0223224	7971.9	33.6327	118.516
-Celestite
-	O4SSr = 1 SO4-2 + 1 Sr+2
-	logk	-6.632
-Chabazite
-	Al3.8Ca1.5Na0.2H20O34Si8.2K0.6 + 15.2 H+ = 0.2 Na+ + 1.5 Ca+2 + 3.8 Al+3 + 8.2 SiO2 + 17.6 H2O + 0.6 K+
-	logk	10.3714
-	-analytical	-392.769	-0.0924726	25794.6	139.004	390.026
-Chamosite-7A
-	Al2Fe2H4O9Si + 10 H+ = 1 SiO2 + 2 Al+3 + 2 Fe+2 + 7 H2O
-	logk	32.6174
-	-analytical	-392.123	-0.0945596	29198.4	143.439	452.048
-Chloromagnesite
-	MgCl2 = 1 Mg+2 + 2 Cl-
-	logk	21.8541
-	-analytical	-236.465	-0.082065	13478.8	95.9947	207.374
-Clinoptilolite
-	Al3.45Ba0.062Ca0.761Fe0.017H21.844K0.543Mg0.124Mn0.002Na0.954O46.922Si14.533Sr0.036 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
-	logk	-8.4187
-	-analytical	-240.855	-0.0839554	11360	88.5015	157.493
-Clinoptilolite-dehy
-	Al3.45Ba0.062Ca0.761Fe0.017K0.543Mg0.124Mn0.002Na0.954O36Si14.533Sr0.036 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2
-	logk	27.2165
-	-analytical	-91.1253	-0.054599	19452.9	27.8844	283.681
-Clinoptilolite-Ca
-	Al3.45Ca1.7335Fe0.017H21.844O46.922Si14.533 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
-	logk	-5.6428
-	-analytical	-542.13	-0.2567	16525.8	225.188	237.803
-Clinoptilolite-Cs
-	Al3.45Cs3.467Fe0.017H21.844O46.922Si14.533 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 14.533 SiO2 + 17.856 H2O
-	logk	-11.6912
-	-analytical	-379.286	-0.22275	3484.79	170.518	34.1944
-Clinoptilolite-K
-	Al3.45Fe0.017H21.844K3.467O46.922Si14.533 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O
-	logk	-9.5819
-	-analytical	-455.638	-0.237639	7364.34	198.765	95.0862
-Clinoptilolite-NH4
-	Al3.45Fe0.017H35.712N3.467O46.922Si14.533 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH4+ + 14.533 SiO2 + 17.856 H2O
-	logk	-9.0742
-Clinoptilolite-Na
-	Al3.45Fe0.017H21.844Na3.467O46.922Si14.533 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O
-	logk	-5.7696
-	-analytical	-529.859	-0.241795	13475.7	222.516	190.202
-Clinoptilolite-Sr
-	Al3.45Fe0.017H21.844O46.922Si14.533Sr1.7335 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
-	logk	-5.7825
-	-analytical	-519.963	-0.251453	15480.8	216.957	221.374
-Cristobalite(alpha)
-	O2Si = 1 SiO2
-	logk	-3.1922
-	-analytical	38.7155	0.00745235	-2255.14	-14.7859	-36.3011
-Cronstedtite-7A
-	Fe4H4O9Si + 10 H+ = 1 SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O
-	logk	17.3756
-	-analytical	-405.607	-0.0941652	24507.3	149.041	378.845
-Cryolite
-	Na3AlF6 = 3 Na+ + 1 Al+3 + 6 F-
-	logk	-32.4002
-	-analytical	-772.506	-0.248156	15569.6	307.841	233.871
-Daphnite-14A
-	Al2Fe5H8O18Si3 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
-	logk	51.6383
-	-analytical	-568.436	-0.135618	42817.7	208.839	660.843
-Daphnite-7A
-	Al2Fe5H8O18Si3 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
-	logk	55.0117
-	-analytical	-579.983	-0.137356	44028.8	213.436	679.769
-Dawsonite
-	AlCH2NaO5 + 3 H+ = 1 Al+3 + 1 HCO3- + 1 Na+ + 2 H2O
-	logk	3.6618
-Dolomite
-	C2CaMgO6 + 2 H+ = 1 Ca+2 + 1 Mg+2 + 2 HCO3-
-	logk	2.5135
-	-analytical	-317.797	-0.0981791	10844.2	126.559	166.1
-Epsomite
-	H14MgO11S = 1 Mg+2 + 1 SO4-2 + 7 H2O
-	logk	-1.9715
-	-analytical	-384.068	-0.105253	10015.3	153.504	153.124
-Erionite
-	Al4.2Ca0.9K1.5H26O49Si13.8Na0.9 + 16.8 H+ = 1.5 K+ + 4.2 Al+3 + 0.9 Ca+2 + 13.8 SiO2 + 21.4 H2O + 0.9 Na+
-	logk	-4.8296
-	-analytical	-259.453	-0.0619946	15676.1	88.9768	225.604
-Ferroaluminoceladonite
-	AlH2KFeO12Si4 + 6 H+ = 1 Al+3 + 1 K+ + 1 Fe+2 + 4 H2O + 4 SiO2
-	logk	4.5745
-	-analytical	9.97245	-0.0127411	2585.51	-4.19655	34.2902
-Ferroceladonite
-	Fe2H2KO12Si4 + 6 H+ = 1 Fe+3 + 1 K+ + 1 Fe+2 + 4 H2O + 4 SiO2
-	logk	-3.0464
-	-analytical	-14.4602	-0.0144572	921.605	5.06028	8.36248
-Fe2(MoO4)3
-	Fe2Mo3O12 = 3 MoO4-2 + 2 Fe+3
-	logk	-38.52
-FeF3
-	F3Fe = 1 Fe+3 + 3 F-
-	logk	-19.2386
-	-analytical	-396.118	-0.12998	9355.66	155.261	141.448
-Fe2(SO4)3
-	Fe2O12S3 = 2 Fe+3 + 3 SO4-2
-	logk	0.8936
-	-analytical	-622.564	-0.239433	23842.5	248.433	362.754
-Fluorapatite
-	Ca5FO12P3 + 3 H+ = 1 F- + 3 HPO4-2 + 5 Ca+2
-	logk	-24.994
-Fluorite
-	CaF2 = 1 Ca+2 + 2 F-
-	logk	-10.0371
-	-analytical	-250.379	-0.0841881	4952.95	100.542	74.3105
-Gaylussite
-	C2CaH10Na2O11 + 2 H+ = 1 Ca+2 + 2 HCO3- + 2 Na+ + 5 H2O
-	logk	11.2576
-Gibbsite
-	AlH3O3 + 3 H+ = 1 Al+3 + 3 H2O
-	logk	7.756
-Glaserite
-	NaK3O8S2 = 1 Na+ + 2 SO4-2 + 3 K+
-	logk	-3.8027
-Glauberite
-	CaNa2O8S2 = 1 Ca+2 + 2 Na+ + 2 SO4-2
-	logk	-5.1827
-	-analytical	-1176.03	-0.333312	32591.3	469.138	525.037
-Goethite
-	FeHO2 + 3 H+ = 1 Fe+3 + 2 H2O
-	logk	0.5347
-	-analytical	-155.806	-0.0368941	7422.37	57.5611	115.082
-Greenalite
-	Fe3H4O9Si2 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O
-	logk	23.1624
-	-analytical	-187.706	-0.0423382	14992.7	69.9696	230.237
-Gypsum
-	CaH4O6S = 1 Ca+2 + 1 SO4-2 + 2 H2O
-	logk	-4.5199
-	-analytical	595.025	0.130898	-18425.3	-233.081	-297.408
-Halite
-	ClNa = 1 Cl- + 1 Na+
-	logk	1.5857
-	-analytical	-109.351	-0.0373144	2470.11	45.9737	38.7981
-Hematite
-	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	logk	0.1086
-	-analytical	-270.261	-0.0637638	13829.8	98.1909	214.326
-Hemihydrate
-	CaHO4.5S = 1 Ca+2 + 1 SO4-2 + 0.5 H2O
-	logk	-3.7773
-	-analytical	81.5557	-0.00437956	-3026.76	-29.8462	-48.3568
-Heulandite
-	Al2.165Ba0.065Ca0.585H12K0.132Na0.383O24Si6.835Sr0.175 + 8.66 H+ = 0.065 Ba+2 + 0.132 K+ + 0.175 Sr+2 + 0.383 Na+ + 0.585 Ca+2 + 2.165 Al+3 + 6.835 SiO2 + 10.33 H2O
-	logk	3.622
-	-analytical	-200.737	-0.0583878	12103.4	73.142	178.964
-Hexahydrite
-	H12MgO10S = 1 Mg+2 + 1 SO4-2 + 6 H2O
-	logk	-1.6712
-	-analytical	-364.044	-0.10209	10015.2	145.152	153.116
-Huntite
-	C4CaMg3O12 + 4 H+ = 1 Ca+2 + 3 Mg+2 + 4 HCO3-
-	logk	10.301
-	-analytical	-649.952	-0.196711	24813.1	256.858	380.841
-Hydroxylapatite
-	Ca5HO13P3 + 4 H+ = 1 H2O + 3 HPO4-2 + 5 Ca+2
-	logk	-3.0746
-Hydromagnesite
-	C4H10Mg5O18 + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O
-	logk	30.8539
-	-analytical	-792.808	-0.21448	36746.8	308.857	566.473
-Illite
-	Al2.3H2K0.6Mg0.25O12Si3.5 + 8 H+ = 0.25 Mg+2 + 0.6 K+ + 2.3 Al+3 + 3.5 SiO2 + 5 H2O
-	logk	8.3706
-	-analytical	-91.1618	-0.0407234	10315.7	31.1022	154.894
-Jarosite
-	Fe3H6KO14S2 + 6 H+ = 1 K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
-	logk	-9.3706
-Jarosite-Na
-	Fe3H6NaO14S2 + 6 H+ = 1 Na+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
-	logk	-5.4482
-K-Feldspar
-	AlKO8Si3 + 4 H+ = 1 Al+3 + 1 K+ + 2 H2O + 3 SiO2
-	logk	-0.1903
-	-analytical	-39.1881	-0.0160588	2780.73	13.8944	39.2611
-K2CO3
-	K2CO3 + 1 H+ = 2 K+ + 1 HCO3-
-	logk	15.3005
-	-analytical	-111.85	-0.0390095	5207.73	49.0185	79.8423
-K2CO3:1.5H2O
-	CH3K2O4.5 + 1 H+ = 1 HCO3- + 1.5 H2O + 2 K+
-	logk	13.372
-K2O
-	K2O + 2 H+ = 2 K+ + 1 H2O
-	logk	83.9772
-	-analytical	-28.8514	-0.00693573	23635	14.3929	368.44
-K2Si4O9
-	K2Si4O9 + 2 H+ = 2 K+ + 4 SiO2 + 1 H2O
-	logk	14.5138
-	-analytical	131.573	0.0212645	-2762.32	-46.1627	-48.077
-K3H(SO4)2
-	HK3O8S2 = 1 H+ + 2 SO4-2 + 3 K+
-	logk	-3.5425
-K8H4(CO3)6:3H2O
-	C6H10K8O21 + 2 H+ = 3 H2O + 6 HCO3- + 8 K+
-	logk	27.6874
-Kainite
-	ClH6KMgO7S = 1 Cl- + 1 K+ + 1 Mg+2 + 1 SO4-2 + 3 H2O
-	logk	-0.1926
-KAlCl4
-	KAlCl4 = 1 K+ + 1 Al+3 + 4 Cl-
-	logk	34.4833
-	-analytical	-428.057	-0.162067	21877.4	176.765	335.659
-K2HPO4
-	K2HPO4 = 2 K+ + 1 HPO4-2
-	logk	3.0685
-	-analytical	-195.505	-0.0755722	5083.55	82.4484	76.5202
-K3AlCl6
-	K3AlCl6 = 3 K+ + 1 Al+3 + 6 Cl-
-	logk	31.6052
-	-analytical	-608.409	-0.231678	22951.9	255.404	349.726
-K3AlF6
-	K3AlF6 = 3 K+ + 1 Al+3 + 6 F-
-	logk	-24.8505
-	-analytical	-716.589	-0.244902	14448.8	289.423	216.605
-K3PO4
-	K3PO4 + 1 H+ = 3 K+ + 1 HPO4-2
-	logk	13.592
-	-analytical	-196.721	-0.0768887	7288.22	84.361	110.711
-Kalicinite
-	CHKO3 = 1 HCO3- + 1 K+
-	logk	0.2814
-KAl(SO4)2
-	KAlS2O8 = 1 K+ + 1 Al+3 + 2 SO4-2
-	logk	2.6929
-	-analytical	-426.225	-0.162245	14916.3	172.632	226.639
-KAl(SO4)2:3H2O
-	KAlS2H6O11 = 1 K+ + 1 Al+3 + 2 SO4-2 + 3 H2O
-	logk	-1.3959
-	-analytical	-459.007	-0.162612	13804.4	185.779	209.3
-KAl(SO4)2:12H2O
-	KAlS2H24O20 = 1 K+ + 1 Al+3 + 2 SO4-2 + 12 H2O
-	logk	-6.9137
-	-analytical	-931.403	-0.269691	23122.4	374.73	354.751
-Kaolinite
-	Al2H4O9Si2 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O
-	logk	5.9539
-	-analytical	-203.122	-0.0520307	13011.9	73.098	199.397
-KBr
-	KBr = 1 K+ + 1 Br-
-	logk	1.0666
-	-analytical	-81.8576	-0.0334454	731.358	36.5428	10.0411
-KClO4
-	KClO4 = 1 K+ + 1 ClO4-
-	logk	-1.6258
-	-analytical	-81.9695	-0.0313607	-523.872	36.9517	-9.30192
-KH2PO4
-	KH2PO4 = 1 K+ + 1 H+ + 1 HPO4-2
-	logk	-7.7296
-	-analytical	-187.562	-0.0718743	2493.12	77.9413	36.2576
-KI
-	KI = 1 K+ + 1 I-
-	logk	1.9904
-	-analytical	-83.203	-0.033878	862.419	37.3349	12.1618
-Kieserite
-	H2MgO5S = 1 H2O + 1 Mg+2 + 1 SO4-2
-	logk	-0.0239
-	-analytical	-257.978	-0.0857205	8476.33	103.067	129.075
-KMgCl3:2H2O
-	Cl3H4KMgO2 = 1 K+ + 1 Mg+2 + 2 H2O + 3 Cl-
-	logk	13.9755
-KNaCO3:6H2O
-	CH12KNaO9 + 1 H+ = 1 HCO3- + 1 K+ + 1 Na+ + 6 H2O
-	logk	10.2233
-KOH
-	KOH + 1 H+ = 1 K+ + 1 H2O
-	logk	24.6647
-	-analytical	-23.3935	-0.0050498	6860.47	10.7295	106.872
-Labile_Salt
-	Na2Ca5S6O27H6 = 2 Na+ + 5 Ca+2 + 6 SO4-2 + 3 H2O
-	logk	8.4195
-	-analytical	38460	10.6799	-1.03009e+006	-15428.3	-16485.5
-Lansfordite
-	CH10MgO8 + 1 H+ = 1 HCO3- + 1 Mg+2 + 5 H2O
-	logk	4.8409
-Laumontite
-	Al4Na0.2H16K0.2O32Si8Ca1.8 + 16 H+ = 1.8 Ca+2 + 4 Al+3 + 0.2 K+ + 8 SiO2 + 16 H2O + 0.2 Na+
-	logk	14.2657
-	-analytical	-427.311	-0.106284	28437.6	152.618	431.152
-Leonhardtite
-	MgSO8H8 = 1 Mg+2 + 1 SO4-2 + 4 H2O
-	logk	-1.0359
-	-analytical	-321.17	-0.095544	9319.98	128.236	142.257
-Leonite
-	H8K2MgO12S2 = 1 Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
-	logk	-3.979
-Lime
-	CaO + 2 H+ = 1 Ca+2 + 1 H2O
-	logk	32.5761
-	-analytical	-72.6693	-0.0176566	12198.2	28.1225	189.89
-Magnesite
-	CMgO3 + 1 H+ = 1 HCO3- + 1 Mg+2
-	logk	2.2936
-	-analytical	-166.64	-0.0494695	6433.95	65.501	98.7795
-Magnetite
-	Fe3O4 + 8 H+ = 1 Fe+2 + 2 Fe+3 + 4 H2O
-	logk	10.4724
-	-analytical	-354.562	-0.0832123	20709.8	129.461	321.141
-Maximum_Microcline
-	AlKO8Si3 + 4 H+ = 1 Al+3 + 1 K+ + 2 H2O + 3 SiO2
-	logk	-0.1903
-	-analytical	-22.7208	-0.0123868	2277.5	7.47861	31.3282
-Mercallite
-	HKO4S = 1 H+ + 1 K+ + 1 SO4-2
-	logk	-1.4015
-Mesolite
-	Al1.99Ca0.657H5.294Na0.676O12.647Si3.01 + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O
-	logk	13.029
-	-analytical	-288.55	-0.0715675	17625.2	106.569	269.563
-MgBr2
-	MgBr2 = 1 Mg+2 + 2 Br-
-	logk	27.6871
-	-analytical	-222.676	-0.0788434	14476	91.0389	222.884
-MgCl2:H2O
-	MgCl2H2O = 1 Mg+2 + 2 Cl- + 1 H2O
-	logk	16.1034
-	-analytical	-251.326	-0.0834369	12045.1	101.785	184.998
-MgCl2:2H2O
-	MgCl2H4O2 = 1 Mg+2 + 2 Cl- + 2 H2O
-	logk	12.75
-	-analytical	-264.212	-0.0843976	11198.5	106.901	171.793
-MgCl2:4H2O
-	MgCl2H8O4 = 1 Mg+2 + 2 Cl- + 4 H2O
-	logk	7.3158
-	-analytical	-292.065	-0.0863525	9957.61	117.879	152.44
-MgI2
-	MgI2 = 1 Mg+2 + 2 I-
-	logk	34.442
-	-analytical	-224.276	-0.0796544	16045.5	92.3869	247.526
-MgMoO4
-	MgMoO4 = 1 Mg+2 + 1 MoO4-2
-	logk	-0.629
-	-analytical	-256.115	-0.0850102	8858.39	101.467	135.248
-Mg(NO3)2
-	MgN2O6 = 1 Mg+2 + 2 NO3-
-	logk	15.1741
-	-analytical	-220.129	-0.0753944	9766.18	90.9228	149.625
-MgOHCl
-	ClHMgO + 1 H+ = 1 Cl- + 1 H2O + 1 Mg+2
-	logk	15.937
-	-analytical	-172.644	-0.0513614	10516.4	68.1342	162.333
-MgSO4
-	MgSO4 = 1 Mg+2 + 1 SO4-2
-	logk	4.8599
-	-analytical	-235.402	-0.0823751	9624.62	93.9569	146.985
-Minnesotaite
-	Fe3H2O12Si4 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2
-	logk	15.0002
-	-analytical	-87.5504	-0.0243312	9515.69	31.4318	142.459
-Mirabilite
-	H20Na2O14S = 1 SO4-2 + 2 Na+ + 10 H2O
-	logk	-1.2185
-	-analytical	28437.8	8.55876	-735896	-11526.8	-11945
-Misenite
-	H6K8O28S7 = 6 H+ + 7 SO4-2 + 8 K+
-	logk	-10.8061
-Molysite
-	Cl3Fe = 1 Fe+3 + 3 Cl-
-	logk	13.5217
-	-analytical	-359.51	-0.127377	15532.8	145.021	238.032
-Montmorillonite-H
-	Al1.67Mg0.33O12Si4H2.33 + 5.67 H+ = 0.33 Mg+2 + 4 SiO2 + 1.67 Al+3 + 4 H2O
-	logk	1.4445
-	-analytical	-5.475	-0.0180293	4485.71	-1.15793	63.8907
-Montmorillonite-Na
-	Al1.67Mg0.33O12Si4H2Na0.33 + 6 H+ = 0.33 Mg+2 + 4 SiO2 + 1.67 Al+3 + 4 H2O + 0.33 Na+
-	logk	2.4583
-	-analytical	-11.7311	-0.0190783	4822.23	1.44975	69.061
-Montmorillonite-K
-	Al1.67Mg0.33O12Si4H2K0.33 + 6 H+ = 0.33 Mg+2 + 4 SiO2 + 1.67 Al+3 + 4 H2O + 0.33 K+
-	logk	2.1194
-	-analytical	-5.91544	-0.0187375	4349.68	-0.437789	61.7181
-Montmorillonite-Ca
-	Al1.67Mg0.33O12Si4H2Ca0.165 + 6 H+ = 0.33 Mg+2 + 4 SiO2 + 1.67 Al+3 + 4 H2O + 0.165 Ca+2
-	logk	2.4024
-	-analytical	-14.2327	-0.0207093	5121.69	2.2288	73.7363
-Montmorillonite-Mg
-	Al1.67Mg0.495O12Si4H2 + 6 H+ = 0.495 Mg+2 + 4 SiO2 + 1.67 Al+3 + 4 H2O
-	logk	2.3643
-	-analytical	-16.8393	-0.0208289	5367.19	2.94824	77.5495
-Mordenite
-	Al0.94Ca0.2895H6.936Na0.361O15.468Si5.06 + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O
-	logk	-4.5423
-	-analytical	-7.70644	-0.00723919	886.672	0.898215	7.13797
-NaBr
-	BrNa = 1 Br- + 1 Na+
-	logk	2.9204
-	-analytical	-99.9637	-0.0344769	2469.74	42.3765	37.0884
-NaClO4
-	NaClO4 = 1 Na+ + 1 ClO4-
-	logk	2.835
-	-analytical	-99.0835	-0.0320422	1973.68	42.3667	29.5879
-NaI
-	NaI = 1 I- + 1 Na+
-	logk	5.1306
-	-analytical	-101.21	-0.0349104	2993.79	43.1159	45.3437
-NaNO2
-	NaNO2 = 1 Na+ + 1 NO2-
-	logk	0.7016
-	-analytical	-104.952	-0.0349199	1925.99	44.2863	28.6574
-NaOH
-	NaOH + 1 H+ = 1 Na+ + 1 H2O
-	logk	20.905
-	-analytical	-45.0002	-0.006464	6987.09	17.9401	108.752
-Na2CO3:7H2O
-	CH14Na2O10 + 1 H+ = 1 HCO3- + 2 Na+ + 7 H2O
-	logk	9.8791
-Na2CrO4
-	Na2CrO4 = 2 Na+ + 1 CrO4-2
-	logk	3.5616
-	-analytical	-204.311	-0.0723054	5715.26	84.9547	86.1783
-Na2MoO4
-	Na2MoO4 = 2 Na+ + 1 MoO4-2
-	logk	1.2688
-	-analytical	-230.053	-0.074205	6098.8	94.1412	92.2479
-Na2O
-	Na2O + 2 H+ = 2 Na+ + 1 H2O
-	logk	66.8982
-	-analytical	-68.4307	-0.00968139	20906.7	27.514	325.733
-Na2SO4(Sol-3)
-	Na2O4S = 1 SO4-2 + 2 Na+
-	logk	-0.0439
-	-analytical	-214.407	-0.0737189	5228.49	88.4075	78.5437
-Na3H(SO4)2
-	HNa3O8S2 = 1 H+ + 2 SO4-2 + 3 Na+
-	logk	-0.8143
-Kogarkoite
-	Na3FSO4 = 3 Na+ + 1 SO4-2 + 1 F-
-	logk	-2.0247
-	-analytical	-346.388	-0.114175	8087.89	141.934	121.604
-Na4Ca(SO4)3:2H2O
-	CaH4Na4O14S3 = 1 Ca+2 + 2 H2O + 3 SO4-2 + 4 Na+
-	logk	-5.6723
-Nahcolite
-	CHNaO3 = 1 HCO3- + 1 Na+
-	logk	-0.7061
-	-analytical	-126.649	-0.0375254	2376.99	52.1891	35.7544
-Natrite
-	Na2CO3 + 1 H+ = 2 Na+ + 1 HCO3-
-	logk	10.984
-	-analytical	-153.713	-0.0421446	6497.79	62.8199	99.786
-Natron
-	CH20Na2O13 + 1 H+ = 1 HCO3- + 2 Na+ + 10 H2O
-	logk	9.5145
-Natrolite
-	Al2H4Na2O12Si3 + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O
-	logk	17.9209
-	-analytical	-260.613	-0.0605425	17595.7	95.9672	269.131
-Nesquehonite
-	CH6MgO6 + 1 H+ = 1 HCO3- + 1 Mg+2 + 3 H2O
-	logk	4.9955
-	-analytical	-973.21	-0.199929	33093.3	374.694	527.872
-NH4Cl
-	NH4Cl = 1 NH4+ + 1 Cl-
-	logk	1.3355
-	-analytical	-110.674	-0.0397043	1904.08	47.4624	28.4331
-NH4ClO4
-	NH4ClO4 = 1 NH4+ + 1 ClO4-
-	logk	-0.1071
-	-analytical	-101.387	-0.0324767	1029.37	43.4417	14.9483
-NH4I
-	NH4I = 1 NH4+ + 1 I-
-	logk	3.4008
-	-analytical	-99.2224	-0.0362741	1799.99	43.3972	26.8649
-(NH4)2SO4
-	N2H8SO4 = 2 NH4+ + 1 SO4-2
-	logk	0.3081
-	-analytical	-212.438	-0.0759948	4570.8	88.9218	68.5163
-Niter
-	KNO3 = 1 K+ + 1 NO3-
-	logk	-0.2344
-	-analytical	-76.0784	-0.0312641	-137.446	34.5969	-3.39538
-Nontronite-Mg
-	Al0.33Fe2H2Mg0.165O12Si3.67 + 7.32 H+ = 0.165 Mg+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
-	logk	-11.1382
-	-analytical	-123.074	-0.0406227	5836.33	42.1746	84.9876
-Nontronite-Ca
-	Al0.33Ca0.165Fe2H2O12Si3.67 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
-	logk	-11.1001
-	-analytical	-120.485	-0.0405049	5591.73	41.4613	81.1889
-Nontronite-K
-	Al0.33Fe2H2K0.33O12Si3.67 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
-	logk	-11.3831
-	-analytical	-112.234	-0.0385467	4822.37	38.8194	69.2107
-Nontronite-Na
-	Al0.33Fe2H2Na0.33O12Si3.67 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
-	logk	-11.0442
-	-analytical	-117.972	-0.0388729	5291.3	40.6788	76.4989
-Nontronite-H
-	Al0.33Fe2H2.33O12Si3.67 + 6.99 H+ = 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O
-	logk	-12.766
-Oxychloride-Mg
-	ClH11Mg2O7 + 3 H+ = 1 Cl- + 2 Mg+2 + 7 H2O
-	logk	26.0297
-Pentahydrite
-	MgSO9H10 = 1 Mg+2 + 1 SO4-2 + 5 H2O
-	logk	-1.4274
-	-analytical	-342.214	-0.0987946	9568.38	136.637	146.138
-Pentasalt
-	K2Ca5S6O25H2 = 2 K+ + 5 Ca+2 + 6 SO4-2 + 1 H2O
-	logk	-24.5549
-	-analytical	-3392.14	-0.920064	96302.2	1341.02	1516.11
-Periclase
-	MgO + 2 H+ = 1 H2O + 1 Mg+2
-	logk	21.3354
-	-analytical	-88.4517	-0.0183922	10413.8	32.4644	161.938
-Phillipsite
-	Al3.6K0.7H25.2Na0.7O44.6Si12.4Ca1.1 + 14.4 H+ = 1.1 Ca+2 + 3.6 Al+3 + 0.7 K+ + 12.4 SiO2 + 19.8 H2O + 0.7 Na+
-	logk	-6.7617
-	-analytical	-231.538	-0.0535576	13553.9	78.7908	194.565
-Picromerite
-	H12K2MgO14S2 = 1 Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O
-	logk	-4.3277
-Pirssonite
-	C2CaH4Na2O8 + 2 H+ = 1 Ca+2 + 2 H2O + 2 HCO3- + 2 Na+
-	logk	11.4354
-Polyhalite
-	Ca2H4K2MgO18S4 = 1 Mg+2 + 2 Ca+2 + 2 H2O + 2 K+ + 4 SO4-2
-	logk	-13.7441
-Portlandite
-	CaH2O2 + 2 H+ = 1 Ca+2 + 2 H2O
-	logk	22.5444
-	-analytical	-73.2644	-0.016935	8931.3	28.6505	138.93
-Pyrolusite
-	MnO2 + 4 H+ + 2 e- = 1 Mn+2 + 2 H2O
-	logk	42.0291
-	-analytical	-106.219	-0.0206254	15716.4	41.09	245.066
-Pyrophyllite
-	Al2H2O12Si4 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2
-	logk	0.0967
-	-analytical	-103.794	-0.0343486	8115.34	35.0785	120.666
-Quartz
-	O2Si = 1 SiO2
-	logk	-3.7501
-	-analytical	37.4476	0.00715916	-2409.12	-14.2549	-38.712
-Ripidolite-7A
-	Al2Fe2H8Mg3O18Si3 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
-	logk	62.5511
-	-analytical	-403.178	-0.110363	40665.9	146.332	626.677
-Ripidolite-14A
-	Al2Fe2H8Mg3O18Si3 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
-	logk	59.1778
-	-analytical	-409.603	-0.110945	40146.1	148.341	618.583
-Saponite-H
-	Al0.33H2.33Mg3O12Si3.67 + 6.99 H+ = 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
-	logk	26.0453
-	-analytical	-102.844	-0.0289635	14319	36.122	217.242
-Saponite-Na
-	Al0.33H2Mg3Na0.33O12Si3.67 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
-	logk	27.0591
-	-analytical	-109.019	-0.0299953	14652.3	38.6992	222.363
-Saponite-K
-	Al0.33H2K0.33Mg3O12Si3.67 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
-	logk	26.7202
-	-analytical	-103.316	-0.0296781	14184	36.8544	215.084
-Saponite-Ca
-	Al0.33Ca0.165H2Mg3O12Si3.67 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O
-	logk	27.0032
-	-analytical	-111.543	-0.0316298	14953.5	39.4852	227.066
-Saponite-Mg
-	Al0.33H2Mg3.165O12Si3.67 + 7.32 H+ = 0.33 Al+3 + 3.165 Mg+2 + 3.67 SiO2 + 4.66 H2O
-	logk	26.9651
-	-analytical	-114.362	-0.0318084	15195.8	40.3021	230.828
-Scolecite
-	Al2CaH6O13Si3 + 8 H+ = 1 Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O
-	logk	15.2772
-	-analytical	-306.272	-0.0778402	19236.3	113.211	294.689
-Sellaite
-	F2Mg = 1 Mg+2 + 2 F-
-	logk	-9.3939
-	-analytical	-272.983	-0.0864825	6936.96	107.523	105.155
-Sepiolite
-	H14Mg4O23Si6 + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O
-	logk	30.4439
-	-analytical	645.753	0.123088	-12819.1	-246.225	-212.722
-Sepiolite(am)
-	H14Mg4O23Si6 + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O
-	logk	37.56
-Palygorskite
-	H18Mg2.84O30Si7.73Al1.8 + 11.08 H+ = 2.84 Mg+2 + 7.73 SiO2 + 14.54 H2O + 1.8 Al+3
-	logk	26.4078
-SiO2(am)
-	O2Si = 1 SiO2
-	logk	-2.7136
-	-analytical	119.521	0.0216204	-5003.03	-45.2365	-79.6958
-Smectite-high-Fe-Mg
-	Al1.25Na0.1O12Ca0.025Mg1.15Fe0.7Si3.5K0.2H2 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O
-	logk	17.4595
-	-analytical	-120.561	-0.040678	13637.1	42.1483	206.65
-Smectite-low-Fe-Mg
-	Al1.25Ca0.02Fe0.45H2K0.2Mg0.9Na0.15O12Si3.75 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O
-	logk	11.1541
-	-analytical	-67.7478	-0.0292278	9381.15	22.6458	140.224
-Soda_Niter
-	NaNO3 = 1 NO3- + 1 Na+
-	logk	1.0915
-	-analytical	-50.0994	-0.0220762	-2.0548	23.3421	-0.0171532
-Strontianite
-	CO3Sr + 1 H+ = 1 HCO3- + 1 Sr+2
-	logk	-0.3137
-	-analytical	-135.757	-0.0448838	3572.56	55.2929	54.1777
-SrBr2
-	SrBr2 = 1 Sr+2 + 2 Br-
-	logk	12.8191
-	-analytical	-196.207	-0.0751381	8035.5	82.6175	122.422
-SrCl2
-	SrCl2 = 1 Sr+2 + 2 Cl-
-	logk	8.1397
-	-analytical	-209.915	-0.0784405	7357.76	87.5837	111.899
-SrF2
-	SrF2 = 1 Sr+2 + 2 F-
-	logk	-6.5188
-	-analytical	-243.668	-0.0825289	5654.34	98.1007	85.1706
-SrI2
-	SrI2 = 1 Sr+2 + 2 I-
-	logk	19.2679
-	-analytical	-198.847	-0.076178	9586	84.3157	146.773
-SrMoO4
-	SrMoO4 = 1 Sr+2 + 1 MoO4-2
-	logk	-6.4216
-	-analytical	-227.719	-0.0812871	4822.32	92.6735	72.3052
-SrO
-	SrO + 2 H+ = 1 Sr+2 + 1 H2O
-	logk	41.9787
-	-analytical	-62.5567	-0.01527	14576.8	24.323	226.907
-Sr(OH)2
-	SrO2H2 + 2 H+ = 1 Sr+2 + 2 H2O
-	logk	27.5229
-	-analytical	-87.6211	-0.018271	10820.7	34.0634	168.305
-Stellerite
-	Al4Ca2H28O50Si14 + 16 H+ = 2 Ca+2 + 4 Al+3 + 22 H2O + 14 SiO2
-	logk	-8.7844
-	-analytical	-271.187	-0.0664942	16345.6	91.7545	235.931
-Stilbite
-	Al2.18Ca1.019H14.66K0.006Na0.136O25.33Si6.82 + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O
-	logk	1.3118
-	-analytical	-212.595	-0.0562391	12015.4	76.8614	177.716
-Sylvite
-	ClK = 1 Cl- + 1 K+
-	logk	0.9148
-	-analytical	-48.8224	-0.02655	-209.296	23.579	-4.24164
-Syngenite
-	CaH2K2O9S2 = 1 Ca+2 + 1 H2O + 2 K+ + 2 SO4-2
-	logk	-7.2618
-	-analytical	-854.406	-0.2438	22047.4	341.811	349.474
-Tachyhydrite
-	CaCl6H24Mg2O12 = 1 Ca+2 + 2 Mg+2 + 6 Cl- + 12 H2O
-	logk	17.3839
-Talc
-	H2Mg3O12Si4 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2
-	logk	22.1646
-	-analytical	-121.962	-0.0258707	13192.9	43.4337	199.721
-Thenardite
-	Na2O4S = 1 SO4-2 + 2 Na+
-	logk	-0.2547
-	-analytical	-216.072	-0.0708355	5537.18	88.2498	90.2371
-Thermonatrite
-	CH2Na2O4 + 1 H+ = 1 H2O + 1 HCO3- + 2 Na+
-	logk	10.7669
-Trona
-	C2H5Na3O8 + 1 H+ = 2 H2O + 2 HCO3- + 3 Na+
-	logk	9.2948
-Trona-K
-	C2H5K2NaO8 + 1 H+ = 1 Na+ + 2 H2O + 2 HCO3- + 2 K+
-	logk	11.5757
-Villiaumite
-	NaF = 1 Na+ + 1 F-
-	logk	-0.2538
-	-analytical	-123.927	-0.0381649	3160.69	50.2853	47.8165
-Whitlockite
-	Ca3O8P2 + 2 H+ = 2 HPO4-2 + 3 Ca+2
-	logk	-4.2249
-Brucite
-	H2MgO2 + 2 H+ = 1 Mg+2 + 2 H2O
-	logk	17.1
-Chromium
-	Cr = 1 Cr+3 + 3 e-
-	logk	36.1367
-Eskolaite
-	Cr2O3 + 6 H+ = 3 H2O + 2 Cr+3
-	logk	8.52
-Cr(OH)3(am)
-	CrO3H3 + 3 H+ = 1 Cr+3 + 3 H2O
-	logk	9.35
-CrCl3:6H2O
-	CrCl3O6H12 = 1 Cr+3 + 3 Cl- + 6 H2O
-	logk	5.906
-CrF3
-	CrF3 = 1 Cr+3 + 3 F-
-	logk	-9.0957
-	-analytical	-403.567	-0.131794	13130.8	157.472	200.362
-KFe3(CrO4)2(OH)6
-	Cr2O14H6KFe3 + 6 H+ = 2 CrO4-2 + 1 K+ + 3 Fe+3 + 6 H2O
-	logk	-18.4
-Na2CrO4:4H2O
-	CrNa2O8H8 = 1 CrO4-2 + 2 Na+ + 4 H2O
-	logk	1.01
-Tarapacaite
-	CrK2O4 = 1 CrO4-2 + 2 K+
-	logk	0.0408
-Lopezite
-	Cr2K2O7 + 1 H2O = 2 CrO4-2 + 2 K+ + 2 H+
-	logk	-16.066
-CrO3
-	CrO3 + 1 H2O = 1 CrO4-2 + 2 H+
-	logk	-3.2201
-	-analytical	-128.362	-0.062213	2041.66	55.2881	29.3875
-CuCr2O4
-	Cr2CuO4 + 8 H+ = 1 Cu+2 + 2 Cr+3 + 4 H2O
-	logk	20.14
-Copper
-	Cu = 1 Cu+2 + 2 e-
-	logk	-11.4902
-	-analytical	-70.1074	-0.0181655	295.75	25.4734	3.79609
-CuCl2:2H2O
-	Cl2H4CuO2 = 1 Cu+2 + 2 Cl- + 2 H2O
-	logk	1.9413
-CuSO4:5H2O
-	SH10CuO9 = 1 Cu+2 + 1 SO4-2 + 5 H2O
-	logk	-2.646
-CuSO4.Na2SO4:2H2O
-	S2H4CuO10Na2 = 1 Cu+2 + 2 SO4-2 + 2 H2O + 2 Na+
-	logk	-3.917
-CuSO4.K2SO4:6H2O
-	S2H12CuO14K2 = 1 Cu+2 + 2 SO4-2 + 6 H2O + 2 K+
-	logk	-5.759
-Cu3(PO4)2
-	Cu3O8P2 + 2 H+ = 2 HPO4-2 + 3 Cu+2
-	logk	-12.2247
-Iron
-	Fe = 1 Fe+2 + 2 e-
-	logk	16.0308
-	-analytical	-61.4832	-0.0180471	8161.48	22.4334	126.503
-Fe(OH)2
-	FeH2O2 + 2 H+ = 1 Fe+2 + 2 H2O
-	logk	13.8214
-	-analytical	-93.2809	-0.0196505	7765.12	35.1221	120.7
-Fe(OH)3
-	FeH3O3 + 3 H+ = 1 Fe+3 + 3 H2O
-	logk	4.1
-Siderite
-	CFeO3 + 1 H+ = 1 Fe+2 + 1 HCO3-
-	logk	-0.192
-	-analytical	-159.192	-0.0491676	5475.43	62.7493	83.8344
-FeF2
-	F2Fe = 1 Fe+2 + 2 F-
-	logk	-1.432
-	-analytical	-258.724	-0.0847399	8751.77	102.309	133.523
-FeO
-	FeO + 2 H+ = 1 Fe+2 + 1 H2O
-	logk	13.5318
-	-analytical	-77.9861	-0.0180652	7664.02	28.7697	119.069
-FeSO4
-	FeO4S = 1 Fe+2 + 1 SO4-2
-	logk	1.9396
-	-analytical	-218.679	-0.0801956	8107.57	87.8133	123.432
-Melanterite
-	FeO11SH14 = 1 Fe+2 + 1 SO4-2 + 7 H2O
-	logk	-2.209
-Ferrite-Ca
-	CaFe2O4 + 8 H+ = 1 Ca+2 + 2 Fe+3 + 4 H2O
-	logk	21.5945
-	-analytical	-335.289	-0.0794065	22744.2	122.952	352.968
-Ferrite-Cu
-	CuFe2O4 + 8 H+ = 1 Cu+2 + 2 Fe+3 + 4 H2O
-	logk	9.5266
-	-analytical	-363.028	-0.0834245	20712.7	132.523	321.231
-Ferrite-Dicalcium
-	Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O
-	logk	56.8114
-	-analytical	-412.555	-0.0984499	35896.9	152.873	557.792
-Ferrite-Mg
-	Fe2MgO4 + 8 H+ = 1 Mg+2 + 2 Fe+3 + 4 H2O
-	logk	20.9808
-	-analytical	-356.219	-0.0809191	24193.9	129.379	375.5
-Ferrite-Ni
-	NiFe2O4 + 8 H+ = 1 Ni+2 + 2 Fe+3 + 4 H2O
-	logk	9.7959
-	-analytical	-347.865	-0.083186	20253.9	127.096	313.981
-Ferrite-Zn
-	Fe2O4Zn + 8 H+ = 1 Zn+2 + 2 Fe+3 + 4 H2O
-	logk	11.7342
-Hausmannite
-	Mn3O4 + 8 H+ = 1 Mn+2 + 2 Mn+3 + 4 H2O
-	logk	11.6746
-	-analytical	-335.335	-0.0797562	21018.2	121.342	325.932
-Hydrozincite
-	C2H6O12Zn5 + 8 H+ = 2 HCO3- + 5 Zn+2 + 6 H2O
-	logk	30.3076
-Lawrencite
-	Cl2Fe = 1 Fe+2 + 2 Cl-
-	logk	9.0646
-	-analytical	-225.762	-0.0814275	9178.47	92.2536	140.307
-Cobalt
-	Co = 1 Co+2 + 2 e-
-	logk	9.5288
-Co(OH)2
-	CoH2O2 + 2 H+ = 1 Co+2 + 2 H2O
-	logk	13.0671
-	-analytical	-88.2631	-0.0186574	7545.06	32.9678	117.225
-Co2SiO4
-	Co2O4Si + 4 H+ = 1 SiO2 + 2 Co+2 + 2 H2O
-	logk	6.6808
-Co3(PO4)2
-	Co3O8P2 + 2 H+ = 2 HPO4-2 + 3 Co+2
-	logk	-10.0123
-CoCl2
-	Cl2Co = 1 Co+2 + 2 Cl-
-	logk	8.2904
-	-analytical	-221.121	-0.0801568	8799.84	90.4252	134.445
-CoCl2:2H2O
-	Cl2CoH4O2 = 1 Co+2 + 2 Cl- + 2 H2O
-	logk	4.6661
-CoCl2:6H2O
-	Cl2CoH12O6 = 1 Co+2 + 2 Cl- + 6 H2O
-	logk	2.6033
-CoCr2O4
-	Cr2CoO4 + 8 H+ = 1 Co+2 + 2 Cr+3 + 4 H2O
-	logk	15.0442
-	-analytical	-345.313	-0.0828394	22711.8	124.812	352.337
-CoF2
-	CoF2 = 1 Co+2 + 2 F-
-	logk	-1.5187
-	-analytical	-261.172	-0.0855105	8814.7	103.271	134.511
-CoFe2O4
-	CoFe2O4 + 8 H+ = 1 Co+2 + 2 Fe+3 + 4 H2O
-	logk	10.0104
-	-analytical	-359.482	-0.0847019	20752.4	131.385	321.806
-CoHPO4
-	CoHO4P = 1 Co+2 + 1 HPO4-2
-	logk	-6.7223
-CoO
-	CoO + 2 H+ = 1 Co+2 + 1 H2O
-	logk	13.5557
-	-analytical	-77.6767	-0.0182812	7635.76	28.7184	118.603
-CoSO4:3Co(OH)2
-	Co4H6O10S + 6 H+ = 1 SO4-2 + 4 Co+2 + 6 H2O
-	logk	33.2193
-CoSO4:6H2O
-	CoH12O10S = 1 Co+2 + 1 SO4-2 + 6 H2O
-	logk	-2.3512
-Bieberite
-	CoH14O11S = 1 Co+2 + 1 SO4-2 + 7 H2O
-	logk	-2.5051
-Malachite
-	CCu2H2O5 + 3 H+ = 1 HCO3- + 2 Cu+2 + 2 H2O
-	logk	5.9399
-	-analytical	-271.871	-0.0694553	11450.8	105.106	176.606
-Mg2(OH)3Cl:4H2O
-	H11Mg2O7Cl + 3 H+ = 2 Mg+2 + 7 H2O + 1 Cl-
-	logk	26
-Manganite
-	HMnO2 + 3 H+ = 1 Mn+3 + 2 H2O
-	logk	0.3485
-Manganosite
-	MnO + 2 H+ = 1 H2O + 1 Mn+2
-	logk	18.3638
-	-analytical	-83.7781	-0.0184898	8817.86	31.5504	137.094
-Manganese
-	Mn = 1 Mn+2 + 2 e-
-	logk	40.3883
-Mn(OH)2(am)
-	H2MnO2 + 2 H+ = 1 Mn+2 + 2 H2O
-	logk	15.75
-Rhodochrosite
-	CMnO3 + 1 H+ = 1 HCO3- + 1 Mn+2
-	logk	0.247
-	-analytical	-161.587	-0.0493345	5131.9	64.3811	78.5244
-MnCl2:4H2O
-	Cl2H8MnO4 = 1 Mn+2 + 2 Cl- + 4 H2O
-	logk	3.1961
-MnSO4
-	MnO4S = 1 Mn+2 + 1 SO4-2
-	logk	3.1105
-	-analytical	-230.662	-0.082732	8210.74	93.2946	125.022
-Molybdite
-	MoO3 + 1 H2O = 1 MoO4-2 + 2 H+
-	logk	-12.055
-Powellite
-	CaMoO4 = 1 Ca+2 + 1 MoO4-2
-	logk	-7.93
-MoO2Cl2
-	Cl2O2Mo + 2 H2O = 2 Cl- + 1 MoO4-2 + 4 H+
-	logk	0.5936
-	-analytical	-306.755	-0.128496	7342.49	129.712	109.773
-Sodium
-	Na = 1 Na+ + 1 e-
-	logk	45.8795
-Nickel
-	Ni = 1 Ni+2 + 2 e-
-	logk	7.9895
-	-analytical	-57.7146	-0.0180043	5937.78	20.6696	91.7918
-NiCO3
-	CNiO3 + 1 H+ = 1 HCO3- + 1 Ni+2
-	logk	-0.8712
-NiCl2:4H2O
-	Cl2H8NiO4 = 1 Ni+2 + 2 Cl- + 4 H2O
-	logk	3.8561
-Nickelbischofite
-	Cl2H12NiO6 = 1 Ni+2 + 2 Cl- + 6 H2O
-	logk	3.062
-NiMoO4
-	NiMoO4 = 1 Ni+2 + 1 MoO4-2
-	logk	-6.5033
-	-analytical	-241.401	-0.084022	6381.84	96.3854	96.6458
-Ni(OH)2
-	H2NiO2 + 2 H+ = 1 Ni+2 + 2 H2O
-	logk	10.52
-Ni2P2O7
-	Ni2O7P2 + 1 H2O = 2 HPO4-2 + 2 Ni+2
-	logk	-8.8991
-Ni3(PO4)2
-	Ni3O8P2 + 2 H+ = 2 HPO4-2 + 3 Ni+2
-	logk	-6.6414
-Ni4CrO4(OH)6
-	Ni4CrO10H6 + 6 H+ = 4 Ni+2 + 1 CrO4-2 + 6 H2O
-	logk	32.9
-NiSO4:7H2O
-	H14NiO11S = 1 Ni+2 + 1 SO4-2 + 7 H2O
-	logk	-2.206
-NiCr2O4
-	Cr2NiO4 + 8 H+ = 1 Ni+2 + 2 Cr+3 + 4 H2O
-	logk	23.6681
-	-analytical	-343.761	-0.0827847	25464.9	123.931	395.282
-NiF2:4H2O
-	F2H8NiO4 = 1 Ni+2 + 2 F- + 4 H2O
-	logk	-4.0588
-CsClO4
-	CsO4Cl = 1 Cs+ + 1 ClO4-
-	logk	-2.406
-Witherite
-	BaCO3 + 1 H+ = 1 Ba+2 + 1 HCO3-
-	logk	1.7639
-	-analytical	-124.02	-0.0440044	3379.13	51.546	51.2183
-Zinc
-	Zn = 1 Zn+2 + 2 e-
-	logk	25.8015
-Zincite
-	OZn + 2 H+ = 1 H2O + 1 Zn+2
-	logk	11.2089
-	-analytical	-84.4401	-0.0180238	7084.24	31.22	110.014
-Zn(BO2)2
-	B2O4Zn + 2 H+ + 2 H2O = 1 Zn+2 + 2 B(OH)3
-	logk	8.313
-Zn(ClO4)2:6H2O
-	Cl2H12O14Zn = 1 Zn+2 + 2 ClO4- + 6 H2O
-	logk	5.6474
-Zn(NO3)2:6H2O
-	H12N2O12Zn = 1 Zn+2 + 2 NO3- + 6 H2O
-	logk	3.4102
-Zn(OH)2(beta)
-	H2O2Zn + 2 H+ = 1 Zn+2 + 2 H2O
-	logk	11.9341
-Zn(OH)2(epsilon)
-	H2O2Zn + 2 H+ = 1 Zn+2 + 2 H2O
-	logk	11.6625
-Zn(OH)2(gamma)
-	H2O2Zn + 2 H+ = 1 Zn+2 + 2 H2O
-	logk	11.8832
-Zn2(OH)3Cl
-	ClH3O3Zn2 + 3 H+ = 1 Cl- + 2 Zn+2 + 3 H2O
-	logk	15.2921
-Zn2SO4(OH)2
-	H2O6SZn2 + 2 H+ = 1 SO4-2 + 2 H2O + 2 Zn+2
-	logk	7.5816
-Zn3O(SO4)2
-	O9S2Zn3 + 2 H+ = 1 H2O + 2 SO4-2 + 3 Zn+2
-	logk	19.1188
-Zn5(NO3)2(OH)8
-	H8N2O14Zn5 + 8 H+ = 2 NO3- + 5 Zn+2 + 8 H2O
-	logk	42.6674
-ZnBr2:2H2O
-	Br2H4O2Zn = 1 Zn+2 + 2 Br- + 2 H2O
-	logk	5.2999
-ZnCO3:H2O
-	CH2O4Zn + 1 H+ = 1 H2O + 1 HCO3- + 1 Zn+2
-	logk	0.1398
-ZnCl2
-	Cl2Zn = 1 Zn+2 + 2 Cl-
-	logk	7.088
-ZnCl2(NH3)2
-	Cl2H6N2Zn + 2 H+ = 1 Zn+2 + 2 Cl- + 2 NH4+
-	logk	11.4864
-ZnCl2(NH3)4
-	Cl2H12N4Zn + 4 H+ = 1 Zn+2 + 2 Cl- + 4 NH4+
-	logk	30.2685
-ZnCl2(NH3)6
-	Cl2H18N6Zn + 6 H+ = 1 Zn+2 + 2 Cl- + 6 NH4+
-	logk	50.7149
-ZnCr2O4
-	Cr2O4Zn + 8 H+ = 1 Zn+2 + 2 Cr+3 + 4 H2O
-	logk	11.8387
-ZnF2
-	F2Zn = 1 Zn+2 + 2 F-
-	logk	-0.4418
-	-analytical	-260.92	-0.0839315	9068.36	103.07	138.426
-ZnSO4:6H2O
-	H12O10SZn = 1 SO4-2 + 1 Zn+2 + 6 H2O
-	logk	-1.6846
-ZnSO4:7H2O
-	H14O11SZn = 1 SO4-2 + 1 Zn+2 + 7 H2O
-	logk	-1.8683
-ZnSO4:H2O
-	H2O5SZn = 1 H2O + 1 SO4-2 + 1 Zn+2
-	logk	-0.5383
-CH4(g)
-	CH4 + 3 H2O = 9 H+ + 1 HCO3- + 8 e-
-	logk	-30.7169
-	-analytical	-34.1957	-0.0297767	-5519.41	12.4685	-88.4722
-CO2(g)
-	CO2 + 1 H2O = 1 H+ + 1 HCO3-
-#	logk	-7.8136
-	logk	-7.8136
-	-analytical	-85.9871	-0.0304437	2071.68	32.4462	31.2334
-H2(g)
-	H2 = 2 e- + 2 H+
-	logk	-0.0001
-	-analytical	5.02511	0.000229386	1524.1	-4.12472	23.4667
-H2O(g)
-	H2O = 1 H2O
-	logk	1.4999
-	-analytical	-21.8582	-0.000298333	2978.01	5.43886	46.4689
-HBr(g)
-	BrH = 1 Br- + 1 H+
-	logk	8.866
-	-analytical	-81.3888	-0.0299616	5950.24	32.0121	91.6273
-HCl(g)
-	HCl = 1 H+ + 1 Cl-
-	logk	6.3064
-	-analytical	-87.702	-0.0314755	5564.12	34.2351	85.6274
-HF(g)
-	HF = 1 H+ + 1 F-
-	logk	1.2448
-	-analytical	-103.571	-0.0334319	5391.71	39.0716	82.8597
-HNO3(g)
-	HNO3 = 1 H+ + 1 NO3-
-	logk	6.4719
-	-analytical	-81.6735	-0.0271648	5470.01	31.4743	84.2668
-N2O5(g)
-	N2O5 + 1 H2O = 2 H+ + 2 NO3-
-	logk	17.9824
-	-analytical	-129.582	-0.0529138	9484.49	53.1421	145.821
-NO3(g)
-	NO3 + 1 e- = 1 NO3-
-	logk	39.7629
-	-analytical	-73.6811	-0.0274276	14838.8	29.0302	230.591
-O2(g)
-	O2 + 4 e- + 4 H+ = 2 H2O
-	logk	83.1056
-	-analytical	-48.8642	-0.000578392	27769.6	15.7603	433.903
-## Added by EK / Florian
-Chlorite
-	Mg2.5Fe2.5Al2Si3O10(OH)8 + 16H+ = 3SiO2 + 2.5Fe+2 + 2.5Mg+2 + 12H2O + 2Al+3
-	log_k       50.0560
-        
-
-RATES # rates data block defines mathematical expressions for the rates of kinetic reactions
-
-Albite # linear regression
- -start
-  10 moles=0
-  20 IF ((m<=0) and (SI("Albite")<0)) then goto 200
-  30 R=8.314462 # in J*K-1*mol-1
-  40 deltaT=1/TK-1/298.15 # wird für 35°C berechnet; TK is temp in Kelvin
-  50 e=2.718282 # Eulersche Zahl
- ## mechanism 1 (acid)
-  60 Ea=65000 # Aktivierungsenergie in J/mol => 65.0 in KJ/mol
-  70 logK25=-9.87 # Reaktionskonstante für Kfs bei 25°C, pH=0, in mol/m2*s1
-  80 ny=0.457 # Reaktionsordnung
-  90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny ## (10^logK25)*(e^(-Ea/R*deltaT)) computes K for T=35°C; ACT=activity
- ## mechanism 2 (base)
-  100 Ea=71000
-  110 logK25=-16.98
-  120 ny=-0.572
-  130 mech_b=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
- ## base term (neutral mechanism)
-  140 Ea=69800
-  150 logK25=-12.04
-  160 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-  170 rate=mech_a+mech_b+mech_c
-  180 IF SI("Albite")<0 then moles=parm(1)*M*rate*(1-SR("Albite")) # dissolution
-  190 IF SI("Albite")>0 then moles=parm(2)*rate*(1-SR("Albite")) # precipitation
-  200 save moles*time
- -end
-
-
-Anhydrite # only data for neutral mechanism available in Palandri and Kharaka 2004
-  -start
-   10 moles=0
-   20 IF ((m<=0) and (SI("Anhydrite")<0)) then goto 200
-   30 R=8.314462
-   40 deltaT=1/TK-1/298.15
-   50 e=2.718282
-   # base term (neutral mechanism)
-   140 Ea=14.300
-   150 logK25=-3.19
-   160 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-   170 rate=mech_c
-   180 IF SI("Anhydrite")<0 then moles=parm(1)*M*rate*(1-SR("Anhydrite"))
-   190 IF SI("Anhydrite")>0 then moles=parm(2)*rate*(1-SR("Anhydrite"))
-   200 save moles*time
- -end
-
-Chlorite # added by Florian Stroscher (FS), Clinochlore 14 Ã….
- -start
-  10 moles=0
-  20 IF ((m<=0) and (SI("Chlorite")<0)) then goto 200
-  30 R=8.314462
-  40 deltaT=1/TK-1/298.15
-  50 e=2.718282
-  # mechanism 1 (acid)
-  60 Ea=88000
-  70 logK25=-11.11
-  80 ny=0.500
-  90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-  # base term (neutral mechanism)
-  140 Ea=88000
-  150 logK25=-12.52
-  160 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-  170 rate=mech_a+mech_c
-  180 IF SI("Chlorite")<0 then moles=parm(1)*M*rate*(1-SR("Chlorite"))
-  190 IF SI("Chlorite")>0 then moles=parm(2)*rate*(1-SR("Chlorite"))
-  200 save moles*time
- -end
-   
-Calcite 
- -start
-  10 moles=0
-  20 IF ((m<=0) and (SI("Calcite")<0)) then goto 200
-  30 R=8.314462
-  40 deltaT=1/TK-1/298.15
-  50 e=2.718282
-  # mechanism 1 (acid)
-  60 Ea=14400
-  70 logK25=-0.30
-  80 ny=1
-  90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-  # mechanism 2 (base)
-  100 Ea=35400
-  110 logK25=-3.48
-  120 ny=1
-  130 mech_b=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-  # base term (neutral mechanism)
-  140 Ea=23500
-  150 logK25=-5.81
-  160 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-  170 rate=mech_a+mech_b+mech_c
-  180 IF SI("Calcite")<0 then moles=parm(1)*M*rate*(1-SR("Calcite"))
-  190 IF SI("Calcite")>0 then moles=parm(2)*rate*(1-SR("Calcite"))
-  200 save moles*time
- -end
-
-Hematite # added by FS
- -start
-  10 moles=0
-  20 IF ((m<=0) and (SI("Hematite")<0)) then goto 200
-  30 R=8.314462
-  40 deltaT=1/TK-1/298.15
-  50 e=2.718282
-  # mechanism 1 (acid)
-  60 Ea=66200
-  70 logK25=-9.39
-  80 ny=1.000
-  90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-  # base term (neutral mechanism)
-  140 Ea=66200
-  150 logK25=-14.60
-  160 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-  170 rate=mech_a+mech_c
-  180 IF SI("Hematite")<0 then moles=parm(1)*M*rate*(1-SR("Hematite"))
-  190 IF SI("Hematite")>0 then moles=parm(2)*rate*(1-SR("Hematite"))
-  200 save moles*time
- -end
-
-Illite # no data; instead smectite data taken
- -start
-  10 moles=0
-  20 IF ((m<=0) and (SI("Illite")<0)) then goto 200
-  30 R=8.314462
-  40 deltaT=1/TK-1/298.15
-  50 e=2.718282
-  # mechanism 1 (acid)
-  60 Ea=23600
-  70 logK25=-10.98
-  80 ny=0.340
-  90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-  ## mechanism 2 (base)
-  100 Ea=58900
-  110 logK25=-16.52
-  120 ny=-0.400
-  130 mech_b=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-  ## base term (neutral mechanism)
-  140 Ea=35000
-  150 logK25=-12.78
-  160 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-  170 rate=mech_a+mech_b+mech_c
-  180 IF SI("Illite")<0 then moles=parm(1)*M*rate*(1-SR("Illite"))
-  190 IF SI("Illite")>0 then moles=parm(2)*rate*(1-SR("Illite"))
-  200 save moles*time
- -end
-
-K-Feldspar # (doesnt show up? - we have to take a closer look)
- -start
-  10 moles=0
-  20 IF ((m<=0) and (SI("K-Feldspar")<0)) then goto 200
-  30 R=8.314462
-  40 deltaT=1/TK-1/298.15
-  50 e=2.718282
-  ## mechanism 1 (acid)
-  60 Ea=51700
-  70 logK25=-10.06
-  80 ny=0.500
-  90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-  ## mechanism 2 (base)
-  100 Ea=94100
-  110 logK25=-21.20
-  120 ny=-0.823
-  130 mech_b=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-   ## base term (neutral mechanism)
-  140 Ea=38000
-  150 logK25=-12.41
-  160 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-  170 rate=mech_a+mech_b+mech_c
-  180 IF SI("K-Feldspar")<0 then moles=parm(1)*M*rate*(1-SR("K-Feldspar"))
-  190 IF SI("K-Feldspar")>0 then moles=parm(2)*rate*(1-SR("K-Feldspar"))
-  200 save moles*time
- -end
-
-Kaolinite # added by FS
- -start
-  10 moles=0
-  20 IF ((m<=0) and (SI("Kaolinite")<0)) then goto 200
-  30 R=8.314462
-  40 deltaT=1/TK-1/298.15
-  50 e=2.718282
-  # mechanism 1 (acid)
-  60 Ea=65900
-  70 logK25=-11.31
-  80 ny=0.777
-  90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-  ## mechanism 2 (base)
-  100 Ea=17900
-  110 logK25=-17.05
-  120 ny=-0.472
-  130 mech_b=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-  # base term (neutral mechanism)
-  140 Ea=22200
-  150 logK25=-13.18
-  160 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-  170 rate=mech_a+mech_b+mech_c
-  180 IF SI("Kaolinite")<0 then moles=parm(1)*M*rate*(1-SR("Kaolinite"))
-  190 IF SI("Kaolinite")>0 then moles=parm(2)*rate*(1-SR("Kaolinite"))
-  200 save moles*time
- -end
- 
-Nesquehonite # added by FS
- -start
-  10 moles=0
-  20 IF ((m<=0) and (SI("Nesquehonite")<0)) then goto 200
-  30 R=8.314462
-  40 deltaT=1/TK-1/298.15
-  50 e=2.718282
-  # mechanism 1 (acid)
-  60 Ea=14400
-  70 logK25=-6.38
-  80 ny=1.000
-  90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-  ## mechanism 2 (Carbonate Mechanism)
-  100 Ea=62800
-  110 logK25=-3.48
-  120 ny=1.000
-  125 PCO2 = 10^SI("CO2(g)")
-  130 mech_b=(10^logK25)*(e^(-Ea/R*deltaT))*PCO2^ny
-  # base term (neutral mechanism)
-  140 Ea=23500
-  150 logK25=-9.34
-  160 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-  170 rate=mech_a+mech_b+mech_c
-  180 IF SI("Nesquehonite")<0 then moles=parm(1)*M*rate*(1-SR("Nesquehonite"))
-  190 IF SI("Nesquehonite")>0 then moles=parm(2)*rate*(1-SR("Nesquehonite"))
-  200 save moles*time
- -end
- 
-Siderite # added by FS, aus "Klein-2013.pdf" (Folder: "Kinetic_Ketzin_ex3"!!!
- -start
-  10 moles=0
-  20 IF ((m<=0) and (SI("Siderite")<0)) then goto 200
-  30 R=8.314462
-  40 deltaT=1/TK-1/298.15
-  50 e=2.718282
-  # mechanism 1 (acid)
-  60 Ea=48000
-  70 logK25=-3.747
-  80 ny=0.75
-  90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^ny
-  # base term (neutral mechanism)
-  140 Ea=62760
-  150 logK25=-8.9
-  160 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-  170 rate=mech_a+mech_c
-  180 IF SI("Siderite")<0 then moles=parm(1)*M*rate*(1-SR("Siderite"))
-  190 IF SI("Siderite")>0 then moles=parm(2)*rate*(1-SR("Siderite"))
-  200 save moles*time
- -end
-
-END
-
diff --git a/docs/CMakeLists.txt b/docs/CMakeLists.txt
index 5b8adb797..8b4303dfa 100644
--- a/docs/CMakeLists.txt
+++ b/docs/CMakeLists.txt
@@ -9,10 +9,12 @@ if(DOXYGEN_FOUND)
   set(DOXYGEN_DISABLE_INDEX NO)
   set(DOXYGEN_GENERATE_TREEVIEW YES)
   set(DOXYGEN_FULL_SIDEBAR YES)
+  set(DOXYGEN_PROJECT_NUMBER ${POET_VERSION})
 
   doxygen_add_docs(doxygen
     ${PROJECT_SOURCE_DIR}/include
     ${PROJECT_SOURCE_DIR}/README.md
+    ${PROJECT_SOURCE_DIR}/docs/Input_Scripts.md
     ${PROJECT_SOURCE_DIR}/docs/Output.md
     COMMENT "Generate html pages")
 endif()
diff --git a/docs/Doxyfile.in b/docs/Doxyfile.in
deleted file mode 100644
index 2d21ebad3..000000000
--- a/docs/Doxyfile.in
+++ /dev/null
@@ -1,2633 +0,0 @@
-# Doxyfile 1.9.1
-
-# This file describes the settings to be used by the documentation system
-# doxygen (www.doxygen.org) for a project.
-#
-# All text after a double hash (##) is considered a comment and is placed in
-# front of the TAG it is preceding.
-#
-# All text after a single hash (#) is considered a comment and will be ignored.
-# The format is:
-# TAG = value [value, ...]
-# For lists, items can also be appended using:
-# TAG += value [value, ...]
-# Values that contain spaces should be placed between quotes (\" \").
-
-###############################################################################
-#########################GENERATED BY CMAKE####################################
-###############################################################################
-
-
-# The PROJECT_NAME tag is a single word (or a sequence of words surrounded by
-# double-quotes, unless you are using Doxywizard) that should identify the
-# project for which the documentation is generated. This name is used in the
-# title of most generated pages and in a few other places.
-# The default value is: My Project.
-
-PROJECT_NAME           = @CMAKE_PROJECT_NAME@
-
-# The PROJECT_NUMBER tag can be used to enter a project or revision number. This
-# could be handy for archiving the generated documentation or if some version
-# control system is used.
-
-PROJECT_NUMBER         = @CMAKE_PROJECT_VERSION@
-
-# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) path
-# into which the generated documentation will be written. If a relative path is
-# entered, it will be relative to the location where doxygen was started. If
-# left blank the current directory will be used.
-
-OUTPUT_DIRECTORY       = @CMAKE_CURRENT_BINARY_DIR@/doxygen
-
-# The INPUT tag is used to specify the files and/or directories that contain
-# documented source files. You may enter file names like myfile.cpp or
-# directories like /usr/src/myproject. Separate the files or directories with
-# spaces. See also FILE_PATTERNS and EXTENSION_MAPPING
-# Note: If this tag is empty the current directory is searched.
-
-INPUT                  = @SRC_CODE_DIR@ \
-                         @PROJECT_SOURCE_DIR@/./README.md \
-                         @CMAKE_CURRENT_SOURCE_DIR@/./Output.md
-
-# If the USE_MDFILE_AS_MAINPAGE tag refers to the name of a markdown file that
-# is part of the input, its contents will be placed on the main page
-# (index.html). This can be useful if you have a project on for instance GitHub
-# and want to reuse the introduction page also for the doxygen output.
-
-USE_MDFILE_AS_MAINPAGE = @PROJECT_SOURCE_DIR@/./README.md
-
-# The EXCLUDE tag can be used to specify files and/or directories that should be
-# excluded from the INPUT source files. This way you can easily exclude a
-# subdirectory from a directory tree whose root is specified with the INPUT tag.
-#
-# Note that relative paths are relative to the directory from which doxygen is
-# run.
-
-EXCLUDE                = @SRC_CODE_DIR@/./util/argh.h
-
-#---------------------------------------------------------------------------
-# Project related configuration options
-#---------------------------------------------------------------------------
-
-# This tag specifies the encoding used for all characters in the configuration
-# file that follow. The default is UTF-8 which is also the encoding used for all
-# text before the first occurrence of this tag. Doxygen uses libiconv (or the
-# iconv built into libc) for the transcoding. See
-# https://www.gnu.org/software/libiconv/ for the list of possible encodings.
-# The default value is: UTF-8.
-
-DOXYFILE_ENCODING      = UTF-8
-
-# Using the PROJECT_BRIEF tag one can provide an optional one line description
-# for a project that appears at the top of each page and should give viewer a
-# quick idea about the purpose of the project. Keep the description short.
-
-PROJECT_BRIEF          = "A coupled reactive transport simulator"
-
-# With the PROJECT_LOGO tag one can specify a logo or an icon that is included
-# in the documentation. The maximum height of the logo should not exceed 55
-# pixels and the maximum width should not exceed 200 pixels. Doxygen will copy
-# the logo to the output directory.
-
-PROJECT_LOGO           =
-
-
-# If the CREATE_SUBDIRS tag is set to YES then doxygen will create 4096 sub-
-# directories (in 2 levels) under the output directory of each output format and
-# will distribute the generated files over these directories. Enabling this
-# option can be useful when feeding doxygen a huge amount of source files, where
-# putting all generated files in the same directory would otherwise causes
-# performance problems for the file system.
-# The default value is: NO.
-
-CREATE_SUBDIRS         = NO
-
-# If the ALLOW_UNICODE_NAMES tag is set to YES, doxygen will allow non-ASCII
-# characters to appear in the names of generated files. If set to NO, non-ASCII
-# characters will be escaped, for example _xE3_x81_x84 will be used for Unicode
-# U+3044.
-# The default value is: NO.
-
-ALLOW_UNICODE_NAMES    = NO
-
-# The OUTPUT_LANGUAGE tag is used to specify the language in which all
-# documentation generated by doxygen is written. Doxygen will use this
-# information to generate all constant output in the proper language.
-# Possible values are: Afrikaans, Arabic, Armenian, Brazilian, Catalan, Chinese,
-# Chinese-Traditional, Croatian, Czech, Danish, Dutch, English (United States),
-# Esperanto, Farsi (Persian), Finnish, French, German, Greek, Hungarian,
-# Indonesian, Italian, Japanese, Japanese-en (Japanese with English messages),
-# Korean, Korean-en (Korean with English messages), Latvian, Lithuanian,
-# Macedonian, Norwegian, Persian (Farsi), Polish, Portuguese, Romanian, Russian,
-# Serbian, Serbian-Cyrillic, Slovak, Slovene, Spanish, Swedish, Turkish,
-# Ukrainian and Vietnamese.
-# The default value is: English.
-
-OUTPUT_LANGUAGE        = English
-
-# The OUTPUT_TEXT_DIRECTION tag is used to specify the direction in which all
-# documentation generated by doxygen is written. Doxygen will use this
-# information to generate all generated output in the proper direction.
-# Possible values are: None, LTR, RTL and Context.
-# The default value is: None.
-
-OUTPUT_TEXT_DIRECTION  = None
-
-# If the BRIEF_MEMBER_DESC tag is set to YES, doxygen will include brief member
-# descriptions after the members that are listed in the file and class
-# documentation (similar to Javadoc). Set to NO to disable this.
-# The default value is: YES.
-
-BRIEF_MEMBER_DESC      = YES
-
-# If the REPEAT_BRIEF tag is set to YES, doxygen will prepend the brief
-# description of a member or function before the detailed description
-#
-# Note: If both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the
-# brief descriptions will be completely suppressed.
-# The default value is: YES.
-
-REPEAT_BRIEF           = YES
-
-# This tag implements a quasi-intelligent brief description abbreviator that is
-# used to form the text in various listings. Each string in this list, if found
-# as the leading text of the brief description, will be stripped from the text
-# and the result, after processing the whole list, is used as the annotated
-# text. Otherwise, the brief description is used as-is. If left blank, the
-# following values are used ($name is automatically replaced with the name of
-# the entity):The $name class, The $name widget, The $name file, is, provides,
-# specifies, contains, represents, a, an and the.
-
-ABBREVIATE_BRIEF       = "The $name class" \
-                         "The $name widget" \
-                         "The $name file" \
-                         is \
-                         provides \
-                         specifies \
-                         contains \
-                         represents \
-                         a \
-                         an \
-                         the
-
-# If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then
-# doxygen will generate a detailed section even if there is only a brief
-# description.
-# The default value is: NO.
-
-ALWAYS_DETAILED_SEC    = NO
-
-# If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all
-# inherited members of a class in the documentation of that class as if those
-# members were ordinary class members. Constructors, destructors and assignment
-# operators of the base classes will not be shown.
-# The default value is: NO.
-
-INLINE_INHERITED_MEMB  = NO
-
-# If the FULL_PATH_NAMES tag is set to YES, doxygen will prepend the full path
-# before files name in the file list and in the header files. If set to NO the
-# shortest path that makes the file name unique will be used
-# The default value is: YES.
-
-FULL_PATH_NAMES        = YES
-
-# The STRIP_FROM_PATH tag can be used to strip a user-defined part of the path.
-# Stripping is only done if one of the specified strings matches the left-hand
-# part of the path. The tag can be used to show relative paths in the file list.
-# If left blank the directory from which doxygen is run is used as the path to
-# strip.
-#
-# Note that you can specify absolute paths here, but also relative paths, which
-# will be relative from the directory where doxygen is started.
-# This tag requires that the tag FULL_PATH_NAMES is set to YES.
-
-STRIP_FROM_PATH        =
-
-# The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of the
-# path mentioned in the documentation of a class, which tells the reader which
-# header file to include in order to use a class. If left blank only the name of
-# the header file containing the class definition is used. Otherwise one should
-# specify the list of include paths that are normally passed to the compiler
-# using the -I flag.
-
-STRIP_FROM_INC_PATH    =
-
-# If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter (but
-# less readable) file names. This can be useful is your file systems doesn't
-# support long names like on DOS, Mac, or CD-ROM.
-# The default value is: NO.
-
-SHORT_NAMES            = NO
-
-# If the JAVADOC_AUTOBRIEF tag is set to YES then doxygen will interpret the
-# first line (until the first dot) of a Javadoc-style comment as the brief
-# description. If set to NO, the Javadoc-style will behave just like regular Qt-
-# style comments (thus requiring an explicit @brief command for a brief
-# description.)
-# The default value is: NO.
-
-JAVADOC_AUTOBRIEF      = NO
-
-# If the JAVADOC_BANNER tag is set to YES then doxygen will interpret a line
-# such as
-# /***************
-# as being the beginning of a Javadoc-style comment "banner". If set to NO, the
-# Javadoc-style will behave just like regular comments and it will not be
-# interpreted by doxygen.
-# The default value is: NO.
-
-JAVADOC_BANNER         = NO
-
-# If the QT_AUTOBRIEF tag is set to YES then doxygen will interpret the first
-# line (until the first dot) of a Qt-style comment as the brief description. If
-# set to NO, the Qt-style will behave just like regular Qt-style comments (thus
-# requiring an explicit \brief command for a brief description.)
-# The default value is: NO.
-
-QT_AUTOBRIEF           = NO
-
-# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make doxygen treat a
-# multi-line C++ special comment block (i.e. a block of //! or /// comments) as
-# a brief description. This used to be the default behavior. The new default is
-# to treat a multi-line C++ comment block as a detailed description. Set this
-# tag to YES if you prefer the old behavior instead.
-#
-# Note that setting this tag to YES also means that rational rose comments are
-# not recognized any more.
-# The default value is: NO.
-
-MULTILINE_CPP_IS_BRIEF = NO
-
-# By default Python docstrings are displayed as preformatted text and doxygen's
-# special commands cannot be used. By setting PYTHON_DOCSTRING to NO the
-# doxygen's special commands can be used and the contents of the docstring
-# documentation blocks is shown as doxygen documentation.
-# The default value is: YES.
-
-PYTHON_DOCSTRING       = YES
-
-# If the INHERIT_DOCS tag is set to YES then an undocumented member inherits the
-# documentation from any documented member that it re-implements.
-# The default value is: YES.
-
-INHERIT_DOCS           = YES
-
-# If the SEPARATE_MEMBER_PAGES tag is set to YES then doxygen will produce a new
-# page for each member. If set to NO, the documentation of a member will be part
-# of the file/class/namespace that contains it.
-# The default value is: NO.
-
-SEPARATE_MEMBER_PAGES  = NO
-
-# The TAB_SIZE tag can be used to set the number of spaces in a tab. Doxygen
-# uses this value to replace tabs by spaces in code fragments.
-# Minimum value: 1, maximum value: 16, default value: 4.
-
-TAB_SIZE               = 4
-
-# This tag can be used to specify a number of aliases that act as commands in
-# the documentation. An alias has the form:
-# name=value
-# For example adding
-# "sideeffect=@par Side Effects:\n"
-# will allow you to put the command \sideeffect (or @sideeffect) in the
-# documentation, which will result in a user-defined paragraph with heading
-# "Side Effects:". You can put \n's in the value part of an alias to insert
-# newlines (in the resulting output). You can put ^^ in the value part of an
-# alias to insert a newline as if a physical newline was in the original file.
-# When you need a literal { or } or , in the value part of an alias you have to
-# escape them by means of a backslash (\), this can lead to conflicts with the
-# commands \{ and \} for these it is advised to use the version @{ and @} or use
-# a double escape (\\{ and \\})
-
-ALIASES                =
-
-# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources
-# only. Doxygen will then generate output that is more tailored for C. For
-# instance, some of the names that are used will be different. The list of all
-# members will be omitted, etc.
-# The default value is: NO.
-
-OPTIMIZE_OUTPUT_FOR_C  = NO
-
-# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java or
-# Python sources only. Doxygen will then generate output that is more tailored
-# for that language. For instance, namespaces will be presented as packages,
-# qualified scopes will look different, etc.
-# The default value is: NO.
-
-OPTIMIZE_OUTPUT_JAVA   = NO
-
-# Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran
-# sources. Doxygen will then generate output that is tailored for Fortran.
-# The default value is: NO.
-
-OPTIMIZE_FOR_FORTRAN   = NO
-
-# Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL
-# sources. Doxygen will then generate output that is tailored for VHDL.
-# The default value is: NO.
-
-OPTIMIZE_OUTPUT_VHDL   = NO
-
-# Set the OPTIMIZE_OUTPUT_SLICE tag to YES if your project consists of Slice
-# sources only. Doxygen will then generate output that is more tailored for that
-# language. For instance, namespaces will be presented as modules, types will be
-# separated into more groups, etc.
-# The default value is: NO.
-
-OPTIMIZE_OUTPUT_SLICE  = NO
-
-# Doxygen selects the parser to use depending on the extension of the files it
-# parses. With this tag you can assign which parser to use for a given
-# extension. Doxygen has a built-in mapping, but you can override or extend it
-# using this tag. The format is ext=language, where ext is a file extension, and
-# language is one of the parsers supported by doxygen: IDL, Java, JavaScript,
-# Csharp (C#), C, C++, D, PHP, md (Markdown), Objective-C, Python, Slice, VHDL,
-# Fortran (fixed format Fortran: FortranFixed, free formatted Fortran:
-# FortranFree, unknown formatted Fortran: Fortran. In the later case the parser
-# tries to guess whether the code is fixed or free formatted code, this is the
-# default for Fortran type files). For instance to make doxygen treat .inc files
-# as Fortran files (default is PHP), and .f files as C (default is Fortran),
-# use: inc=Fortran f=C.
-#
-# Note: For files without extension you can use no_extension as a placeholder.
-#
-# Note that for custom extensions you also need to set FILE_PATTERNS otherwise
-# the files are not read by doxygen. When specifying no_extension you should add
-# * to the FILE_PATTERNS.
-#
-# Note see also the list of default file extension mappings.
-
-EXTENSION_MAPPING      =
-
-# If the MARKDOWN_SUPPORT tag is enabled then doxygen pre-processes all comments
-# according to the Markdown format, which allows for more readable
-# documentation. See https://daringfireball.net/projects/markdown/ for details.
-# The output of markdown processing is further processed by doxygen, so you can
-# mix doxygen, HTML, and XML commands with Markdown formatting. Disable only in
-# case of backward compatibilities issues.
-# The default value is: YES.
-
-MARKDOWN_SUPPORT       = YES
-
-# When the TOC_INCLUDE_HEADINGS tag is set to a non-zero value, all headings up
-# to that level are automatically included in the table of contents, even if
-# they do not have an id attribute.
-# Note: This feature currently applies only to Markdown headings.
-# Minimum value: 0, maximum value: 99, default value: 5.
-# This tag requires that the tag MARKDOWN_SUPPORT is set to YES.
-
-TOC_INCLUDE_HEADINGS   = 5
-
-# When enabled doxygen tries to link words that correspond to documented
-# classes, or namespaces to their corresponding documentation. Such a link can
-# be prevented in individual cases by putting a % sign in front of the word or
-# globally by setting AUTOLINK_SUPPORT to NO.
-# The default value is: YES.
-
-AUTOLINK_SUPPORT       = YES
-
-# If you use STL classes (i.e. std::string, std::vector, etc.) but do not want
-# to include (a tag file for) the STL sources as input, then you should set this
-# tag to YES in order to let doxygen match functions declarations and
-# definitions whose arguments contain STL classes (e.g. func(std::string);
-# versus func(std::string) {}). This also make the inheritance and collaboration
-# diagrams that involve STL classes more complete and accurate.
-# The default value is: NO.
-
-BUILTIN_STL_SUPPORT    = NO
-
-# If you use Microsoft's C++/CLI language, you should set this option to YES to
-# enable parsing support.
-# The default value is: NO.
-
-CPP_CLI_SUPPORT        = NO
-
-# Set the SIP_SUPPORT tag to YES if your project consists of sip (see:
-# https://www.riverbankcomputing.com/software/sip/intro) sources only. Doxygen
-# will parse them like normal C++ but will assume all classes use public instead
-# of private inheritance when no explicit protection keyword is present.
-# The default value is: NO.
-
-SIP_SUPPORT            = NO
-
-# For Microsoft's IDL there are propget and propput attributes to indicate
-# getter and setter methods for a property. Setting this option to YES will make
-# doxygen to replace the get and set methods by a property in the documentation.
-# This will only work if the methods are indeed getting or setting a simple
-# type. If this is not the case, or you want to show the methods anyway, you
-# should set this option to NO.
-# The default value is: YES.
-
-IDL_PROPERTY_SUPPORT   = YES
-
-# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC
-# tag is set to YES then doxygen will reuse the documentation of the first
-# member in the group (if any) for the other members of the group. By default
-# all members of a group must be documented explicitly.
-# The default value is: NO.
-
-DISTRIBUTE_GROUP_DOC   = NO
-
-# If one adds a struct or class to a group and this option is enabled, then also
-# any nested class or struct is added to the same group. By default this option
-# is disabled and one has to add nested compounds explicitly via \ingroup.
-# The default value is: NO.
-
-GROUP_NESTED_COMPOUNDS = NO
-
-# Set the SUBGROUPING tag to YES to allow class member groups of the same type
-# (for instance a group of public functions) to be put as a subgroup of that
-# type (e.g. under the Public Functions section). Set it to NO to prevent
-# subgrouping. Alternatively, this can be done per class using the
-# \nosubgrouping command.
-# The default value is: YES.
-
-SUBGROUPING            = YES
-
-# When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and unions
-# are shown inside the group in which they are included (e.g. using \ingroup)
-# instead of on a separate page (for HTML and Man pages) or section (for LaTeX
-# and RTF).
-#
-# Note that this feature does not work in combination with
-# SEPARATE_MEMBER_PAGES.
-# The default value is: NO.
-
-INLINE_GROUPED_CLASSES = NO
-
-# When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and unions
-# with only public data fields or simple typedef fields will be shown inline in
-# the documentation of the scope in which they are defined (i.e. file,
-# namespace, or group documentation), provided this scope is documented. If set
-# to NO, structs, classes, and unions are shown on a separate page (for HTML and
-# Man pages) or section (for LaTeX and RTF).
-# The default value is: NO.
-
-INLINE_SIMPLE_STRUCTS  = NO
-
-# When TYPEDEF_HIDES_STRUCT tag is enabled, a typedef of a struct, union, or
-# enum is documented as struct, union, or enum with the name of the typedef. So
-# typedef struct TypeS {} TypeT, will appear in the documentation as a struct
-# with name TypeT. When disabled the typedef will appear as a member of a file,
-# namespace, or class. And the struct will be named TypeS. This can typically be
-# useful for C code in case the coding convention dictates that all compound
-# types are typedef'ed and only the typedef is referenced, never the tag name.
-# The default value is: NO.
-
-TYPEDEF_HIDES_STRUCT   = NO
-
-# The size of the symbol lookup cache can be set using LOOKUP_CACHE_SIZE. This
-# cache is used to resolve symbols given their name and scope. Since this can be
-# an expensive process and often the same symbol appears multiple times in the
-# code, doxygen keeps a cache of pre-resolved symbols. If the cache is too small
-# doxygen will become slower. If the cache is too large, memory is wasted. The
-# cache size is given by this formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range
-# is 0..9, the default is 0, corresponding to a cache size of 2^16=65536
-# symbols. At the end of a run doxygen will report the cache usage and suggest
-# the optimal cache size from a speed point of view.
-# Minimum value: 0, maximum value: 9, default value: 0.
-
-LOOKUP_CACHE_SIZE      = 0
-
-# The NUM_PROC_THREADS specifies the number threads doxygen is allowed to use
-# during processing. When set to 0 doxygen will based this on the number of
-# cores available in the system. You can set it explicitly to a value larger
-# than 0 to get more control over the balance between CPU load and processing
-# speed. At this moment only the input processing can be done using multiple
-# threads. Since this is still an experimental feature the default is set to 1,
-# which efficively disables parallel processing. Please report any issues you
-# encounter. Generating dot graphs in parallel is controlled by the
-# DOT_NUM_THREADS setting.
-# Minimum value: 0, maximum value: 32, default value: 1.
-
-NUM_PROC_THREADS       = 1
-
-#---------------------------------------------------------------------------
-# Build related configuration options
-#---------------------------------------------------------------------------
-
-# If the EXTRACT_ALL tag is set to YES, doxygen will assume all entities in
-# documentation are documented, even if no documentation was available. Private
-# class members and static file members will be hidden unless the
-# EXTRACT_PRIVATE respectively EXTRACT_STATIC tags are set to YES.
-# Note: This will also disable the warnings about undocumented members that are
-# normally produced when WARNINGS is set to YES.
-# The default value is: NO.
-
-EXTRACT_ALL            = NO
-
-# If the EXTRACT_PRIVATE tag is set to YES, all private members of a class will
-# be included in the documentation.
-# The default value is: NO.
-
-EXTRACT_PRIVATE        = YES
-
-# If the EXTRACT_PRIV_VIRTUAL tag is set to YES, documented private virtual
-# methods of a class will be included in the documentation.
-# The default value is: NO.
-
-EXTRACT_PRIV_VIRTUAL   = NO
-
-# If the EXTRACT_PACKAGE tag is set to YES, all members with package or internal
-# scope will be included in the documentation.
-# The default value is: NO.
-
-EXTRACT_PACKAGE        = NO
-
-# If the EXTRACT_STATIC tag is set to YES, all static members of a file will be
-# included in the documentation.
-# The default value is: NO.
-
-EXTRACT_STATIC         = YES
-
-# If the EXTRACT_LOCAL_CLASSES tag is set to YES, classes (and structs) defined
-# locally in source files will be included in the documentation. If set to NO,
-# only classes defined in header files are included. Does not have any effect
-# for Java sources.
-# The default value is: YES.
-
-EXTRACT_LOCAL_CLASSES  = YES
-
-# This flag is only useful for Objective-C code. If set to YES, local methods,
-# which are defined in the implementation section but not in the interface are
-# included in the documentation. If set to NO, only methods in the interface are
-# included.
-# The default value is: NO.
-
-EXTRACT_LOCAL_METHODS  = NO
-
-# If this flag is set to YES, the members of anonymous namespaces will be
-# extracted and appear in the documentation as a namespace called
-# 'anonymous_namespace{file}', where file will be replaced with the base name of
-# the file that contains the anonymous namespace. By default anonymous namespace
-# are hidden.
-# The default value is: NO.
-
-EXTRACT_ANON_NSPACES   = NO
-
-# If this flag is set to YES, the name of an unnamed parameter in a declaration
-# will be determined by the corresponding definition. By default unnamed
-# parameters remain unnamed in the output.
-# The default value is: YES.
-
-RESOLVE_UNNAMED_PARAMS = YES
-
-# If the HIDE_UNDOC_MEMBERS tag is set to YES, doxygen will hide all
-# undocumented members inside documented classes or files. If set to NO these
-# members will be included in the various overviews, but no documentation
-# section is generated. This option has no effect if EXTRACT_ALL is enabled.
-# The default value is: NO.
-
-HIDE_UNDOC_MEMBERS     = NO
-
-# If the HIDE_UNDOC_CLASSES tag is set to YES, doxygen will hide all
-# undocumented classes that are normally visible in the class hierarchy. If set
-# to NO, these classes will be included in the various overviews. This option
-# has no effect if EXTRACT_ALL is enabled.
-# The default value is: NO.
-
-HIDE_UNDOC_CLASSES     = NO
-
-# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, doxygen will hide all friend
-# declarations. If set to NO, these declarations will be included in the
-# documentation.
-# The default value is: NO.
-
-HIDE_FRIEND_COMPOUNDS  = NO
-
-# If the HIDE_IN_BODY_DOCS tag is set to YES, doxygen will hide any
-# documentation blocks found inside the body of a function. If set to NO, these
-# blocks will be appended to the function's detailed documentation block.
-# The default value is: NO.
-
-HIDE_IN_BODY_DOCS      = NO
-
-# The INTERNAL_DOCS tag determines if documentation that is typed after a
-# \internal command is included. If the tag is set to NO then the documentation
-# will be excluded. Set it to YES to include the internal documentation.
-# The default value is: NO.
-
-INTERNAL_DOCS          = NO
-
-# With the correct setting of option CASE_SENSE_NAMES doxygen will better be
-# able to match the capabilities of the underlying filesystem. In case the
-# filesystem is case sensitive (i.e. it supports files in the same directory
-# whose names only differ in casing), the option must be set to YES to properly
-# deal with such files in case they appear in the input. For filesystems that
-# are not case sensitive the option should be be set to NO to properly deal with
-# output files written for symbols that only differ in casing, such as for two
-# classes, one named CLASS and the other named Class, and to also support
-# references to files without having to specify the exact matching casing. On
-# Windows (including Cygwin) and MacOS, users should typically set this option
-# to NO, whereas on Linux or other Unix flavors it should typically be set to
-# YES.
-# The default value is: system dependent.
-
-CASE_SENSE_NAMES       = NO
-
-# If the HIDE_SCOPE_NAMES tag is set to NO then doxygen will show members with
-# their full class and namespace scopes in the documentation. If set to YES, the
-# scope will be hidden.
-# The default value is: NO.
-
-HIDE_SCOPE_NAMES       = NO
-
-# If the HIDE_COMPOUND_REFERENCE tag is set to NO (default) then doxygen will
-# append additional text to a page's title, such as Class Reference. If set to
-# YES the compound reference will be hidden.
-# The default value is: NO.
-
-HIDE_COMPOUND_REFERENCE= NO
-
-# If the SHOW_INCLUDE_FILES tag is set to YES then doxygen will put a list of
-# the files that are included by a file in the documentation of that file.
-# The default value is: YES.
-
-SHOW_INCLUDE_FILES     = YES
-
-# If the SHOW_GROUPED_MEMB_INC tag is set to YES then Doxygen will add for each
-# grouped member an include statement to the documentation, telling the reader
-# which file to include in order to use the member.
-# The default value is: NO.
-
-SHOW_GROUPED_MEMB_INC  = NO
-
-# If the FORCE_LOCAL_INCLUDES tag is set to YES then doxygen will list include
-# files with double quotes in the documentation rather than with sharp brackets.
-# The default value is: NO.
-
-FORCE_LOCAL_INCLUDES   = NO
-
-# If the INLINE_INFO tag is set to YES then a tag [inline] is inserted in the
-# documentation for inline members.
-# The default value is: YES.
-
-INLINE_INFO            = YES
-
-# If the SORT_MEMBER_DOCS tag is set to YES then doxygen will sort the
-# (detailed) documentation of file and class members alphabetically by member
-# name. If set to NO, the members will appear in declaration order.
-# The default value is: YES.
-
-SORT_MEMBER_DOCS       = YES
-
-# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the brief
-# descriptions of file, namespace and class members alphabetically by member
-# name. If set to NO, the members will appear in declaration order. Note that
-# this will also influence the order of the classes in the class list.
-# The default value is: NO.
-
-SORT_BRIEF_DOCS        = NO
-
-# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen will sort the
-# (brief and detailed) documentation of class members so that constructors and
-# destructors are listed first. If set to NO the constructors will appear in the
-# respective orders defined by SORT_BRIEF_DOCS and SORT_MEMBER_DOCS.
-# Note: If SORT_BRIEF_DOCS is set to NO this option is ignored for sorting brief
-# member documentation.
-# Note: If SORT_MEMBER_DOCS is set to NO this option is ignored for sorting
-# detailed member documentation.
-# The default value is: NO.
-
-SORT_MEMBERS_CTORS_1ST = NO
-
-# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the hierarchy
-# of group names into alphabetical order. If set to NO the group names will
-# appear in their defined order.
-# The default value is: NO.
-
-SORT_GROUP_NAMES       = NO
-
-# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be sorted by
-# fully-qualified names, including namespaces. If set to NO, the class list will
-# be sorted only by class name, not including the namespace part.
-# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES.
-# Note: This option applies only to the class list, not to the alphabetical
-# list.
-# The default value is: NO.
-
-SORT_BY_SCOPE_NAME     = NO
-
-# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to do proper
-# type resolution of all parameters of a function it will reject a match between
-# the prototype and the implementation of a member function even if there is
-# only one candidate or it is obvious which candidate to choose by doing a
-# simple string match. By disabling STRICT_PROTO_MATCHING doxygen will still
-# accept a match between prototype and implementation in such cases.
-# The default value is: NO.
-
-STRICT_PROTO_MATCHING  = NO
-
-# The GENERATE_TODOLIST tag can be used to enable (YES) or disable (NO) the todo
-# list. This list is created by putting \todo commands in the documentation.
-# The default value is: YES.
-
-GENERATE_TODOLIST      = YES
-
-# The GENERATE_TESTLIST tag can be used to enable (YES) or disable (NO) the test
-# list. This list is created by putting \test commands in the documentation.
-# The default value is: YES.
-
-GENERATE_TESTLIST      = YES
-
-# The GENERATE_BUGLIST tag can be used to enable (YES) or disable (NO) the bug
-# list. This list is created by putting \bug commands in the documentation.
-# The default value is: YES.
-
-GENERATE_BUGLIST       = YES
-
-# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or disable (NO)
-# the deprecated list. This list is created by putting \deprecated commands in
-# the documentation.
-# The default value is: YES.
-
-GENERATE_DEPRECATEDLIST= YES
-
-# The ENABLED_SECTIONS tag can be used to enable conditional documentation
-# sections, marked by \if <section_label> ... \endif and \cond <section_label>
-# ... \endcond blocks.
-
-ENABLED_SECTIONS       =
-
-# The MAX_INITIALIZER_LINES tag determines the maximum number of lines that the
-# initial value of a variable or macro / define can have for it to appear in the
-# documentation. If the initializer consists of more lines than specified here
-# it will be hidden. Use a value of 0 to hide initializers completely. The
-# appearance of the value of individual variables and macros / defines can be
-# controlled using \showinitializer or \hideinitializer command in the
-# documentation regardless of this setting.
-# Minimum value: 0, maximum value: 10000, default value: 30.
-
-MAX_INITIALIZER_LINES  = 30
-
-# Set the SHOW_USED_FILES tag to NO to disable the list of files generated at
-# the bottom of the documentation of classes and structs. If set to YES, the
-# list will mention the files that were used to generate the documentation.
-# The default value is: YES.
-
-SHOW_USED_FILES        = YES
-
-# Set the SHOW_FILES tag to NO to disable the generation of the Files page. This
-# will remove the Files entry from the Quick Index and from the Folder Tree View
-# (if specified).
-# The default value is: YES.
-
-SHOW_FILES             = YES
-
-# Set the SHOW_NAMESPACES tag to NO to disable the generation of the Namespaces
-# page. This will remove the Namespaces entry from the Quick Index and from the
-# Folder Tree View (if specified).
-# The default value is: YES.
-
-SHOW_NAMESPACES        = YES
-
-# The FILE_VERSION_FILTER tag can be used to specify a program or script that
-# doxygen should invoke to get the current version for each file (typically from
-# the version control system). Doxygen will invoke the program by executing (via
-# popen()) the command command input-file, where command is the value of the
-# FILE_VERSION_FILTER tag, and input-file is the name of an input file provided
-# by doxygen. Whatever the program writes to standard output is used as the file
-# version. For an example see the documentation.
-
-FILE_VERSION_FILTER    =
-
-# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed
-# by doxygen. The layout file controls the global structure of the generated
-# output files in an output format independent way. To create the layout file
-# that represents doxygen's defaults, run doxygen with the -l option. You can
-# optionally specify a file name after the option, if omitted DoxygenLayout.xml
-# will be used as the name of the layout file.
-#
-# Note that if you run doxygen from a directory containing a file called
-# DoxygenLayout.xml, doxygen will parse it automatically even if the LAYOUT_FILE
-# tag is left empty.
-
-LAYOUT_FILE            =
-
-# The CITE_BIB_FILES tag can be used to specify one or more bib files containing
-# the reference definitions. This must be a list of .bib files. The .bib
-# extension is automatically appended if omitted. This requires the bibtex tool
-# to be installed. See also https://en.wikipedia.org/wiki/BibTeX for more info.
-# For LaTeX the style of the bibliography can be controlled using
-# LATEX_BIB_STYLE. To use this feature you need bibtex and perl available in the
-# search path. See also \cite for info how to create references.
-
-CITE_BIB_FILES         =
-
-#---------------------------------------------------------------------------
-# Configuration options related to warning and progress messages
-#---------------------------------------------------------------------------
-
-# The QUIET tag can be used to turn on/off the messages that are generated to
-# standard output by doxygen. If QUIET is set to YES this implies that the
-# messages are off.
-# The default value is: NO.
-
-QUIET                  = NO
-
-# The WARNINGS tag can be used to turn on/off the warning messages that are
-# generated to standard error (stderr) by doxygen. If WARNINGS is set to YES
-# this implies that the warnings are on.
-#
-# Tip: Turn warnings on while writing the documentation.
-# The default value is: YES.
-
-WARNINGS               = YES
-
-# If the WARN_IF_UNDOCUMENTED tag is set to YES then doxygen will generate
-# warnings for undocumented members. If EXTRACT_ALL is set to YES then this flag
-# will automatically be disabled.
-# The default value is: YES.
-
-WARN_IF_UNDOCUMENTED   = YES
-
-# If the WARN_IF_DOC_ERROR tag is set to YES, doxygen will generate warnings for
-# potential errors in the documentation, such as not documenting some parameters
-# in a documented function, or documenting parameters that don't exist or using
-# markup commands wrongly.
-# The default value is: YES.
-
-WARN_IF_DOC_ERROR      = YES
-
-# This WARN_NO_PARAMDOC option can be enabled to get warnings for functions that
-# are documented, but have no documentation for their parameters or return
-# value. If set to NO, doxygen will only warn about wrong or incomplete
-# parameter documentation, but not about the absence of documentation. If
-# EXTRACT_ALL is set to YES then this flag will automatically be disabled.
-# The default value is: NO.
-
-WARN_NO_PARAMDOC       = NO
-
-# If the WARN_AS_ERROR tag is set to YES then doxygen will immediately stop when
-# a warning is encountered. If the WARN_AS_ERROR tag is set to FAIL_ON_WARNINGS
-# then doxygen will continue running as if WARN_AS_ERROR tag is set to NO, but
-# at the end of the doxygen process doxygen will return with a non-zero status.
-# Possible values are: NO, YES and FAIL_ON_WARNINGS.
-# The default value is: NO.
-
-WARN_AS_ERROR          = NO
-
-# The WARN_FORMAT tag determines the format of the warning messages that doxygen
-# can produce. The string should contain the $file, $line, and $text tags, which
-# will be replaced by the file and line number from which the warning originated
-# and the warning text. Optionally the format may contain $version, which will
-# be replaced by the version of the file (if it could be obtained via
-# FILE_VERSION_FILTER)
-# The default value is: $file:$line: $text.
-
-WARN_FORMAT            = "$file:$line: $text"
-
-# The WARN_LOGFILE tag can be used to specify a file to which warning and error
-# messages should be written. If left blank the output is written to standard
-# error (stderr).
-
-WARN_LOGFILE           =
-
-#---------------------------------------------------------------------------
-# Configuration options related to the input files
-#---------------------------------------------------------------------------
-
-
-# This tag can be used to specify the character encoding of the source files
-# that doxygen parses. Internally doxygen uses the UTF-8 encoding. Doxygen uses
-# libiconv (or the iconv built into libc) for the transcoding. See the libiconv
-# documentation (see:
-# https://www.gnu.org/software/libiconv/) for the list of possible encodings.
-# The default value is: UTF-8.
-
-INPUT_ENCODING         = UTF-8
-
-# If the value of the INPUT tag contains directories, you can use the
-# FILE_PATTERNS tag to specify one or more wildcard patterns (like *.cpp and
-# *.h) to filter out the source-files in the directories.
-#
-# Note that for custom extensions or not directly supported extensions you also
-# need to set EXTENSION_MAPPING for the extension otherwise the files are not
-# read by doxygen.
-#
-# Note the list of default checked file patterns might differ from the list of
-# default file extension mappings.
-#
-# If left blank the following patterns are tested:*.c, *.cc, *.cxx, *.cpp,
-# *.c++, *.java, *.ii, *.ixx, *.ipp, *.i++, *.inl, *.idl, *.ddl, *.odl, *.h,
-# *.hh, *.hxx, *.hpp, *.h++, *.cs, *.d, *.php, *.php4, *.php5, *.phtml, *.inc,
-# *.m, *.markdown, *.md, *.mm, *.dox (to be provided as doxygen C comment),
-# *.py, *.pyw, *.f90, *.f95, *.f03, *.f08, *.f18, *.f, *.for, *.vhd, *.vhdl,
-# *.ucf, *.qsf and *.ice.
-
-FILE_PATTERNS          = *.c \
-                         *.cc \
-                         *.cxx \
-                         *.cpp \
-                         *.c++ \
-                         *.java \
-                         *.ii \
-                         *.ixx \
-                         *.ipp \
-                         *.i++ \
-                         *.inl \
-                         *.idl \
-                         *.ddl \
-                         *.odl \
-                         *.h \
-                         *.hh \
-                         *.hxx \
-                         *.hpp \
-                         *.h++ \
-                         *.cs \
-                         *.d \
-                         *.php \
-                         *.php4 \
-                         *.php5 \
-                         *.phtml \
-                         *.inc \
-                         *.m \
-                         *.markdown \
-                         *.md \
-                         *.mm \
-                         *.dox \
-                         *.py \
-                         *.pyw \
-                         *.f90 \
-                         *.f95 \
-                         *.f03 \
-                         *.f08 \
-                         *.f18 \
-                         *.f \
-                         *.for \
-                         *.vhd \
-                         *.vhdl \
-                         *.ucf \
-                         *.qsf \
-                         *.ice
-
-# The RECURSIVE tag can be used to specify whether or not subdirectories should
-# be searched for input files as well.
-# The default value is: NO.
-
-RECURSIVE              = YES
-
-
-# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or
-# directories that are symbolic links (a Unix file system feature) are excluded
-# from the input.
-# The default value is: NO.
-
-EXCLUDE_SYMLINKS       = NO
-
-# If the value of the INPUT tag contains directories, you can use the
-# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude
-# certain files from those directories.
-#
-# Note that the wildcards are matched against the file with absolute path, so to
-# exclude all test directories for example use the pattern */test/*
-
-EXCLUDE_PATTERNS       =
-
-# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names
-# (namespaces, classes, functions, etc.) that should be excluded from the
-# output. The symbol name can be a fully qualified name, a word, or if the
-# wildcard * is used, a substring. Examples: ANamespace, AClass,
-# AClass::ANamespace, ANamespace::*Test
-#
-# Note that the wildcards are matched against the file with absolute path, so to
-# exclude all test directories use the pattern */test/*
-
-EXCLUDE_SYMBOLS        =
-
-# The EXAMPLE_PATH tag can be used to specify one or more files or directories
-# that contain example code fragments that are included (see the \include
-# command).
-
-EXAMPLE_PATH           =
-
-# If the value of the EXAMPLE_PATH tag contains directories, you can use the
-# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp and
-# *.h) to filter out the source-files in the directories. If left blank all
-# files are included.
-
-EXAMPLE_PATTERNS       = *
-
-# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be
-# searched for input files to be used with the \include or \dontinclude commands
-# irrespective of the value of the RECURSIVE tag.
-# The default value is: NO.
-
-EXAMPLE_RECURSIVE      = NO
-
-# The IMAGE_PATH tag can be used to specify one or more files or directories
-# that contain images that are to be included in the documentation (see the
-# \image command).
-
-IMAGE_PATH             =
-
-# The INPUT_FILTER tag can be used to specify a program that doxygen should
-# invoke to filter for each input file. Doxygen will invoke the filter program
-# by executing (via popen()) the command:
-#
-# <filter> <input-file>
-#
-# where <filter> is the value of the INPUT_FILTER tag, and <input-file> is the
-# name of an input file. Doxygen will then use the output that the filter
-# program writes to standard output. If FILTER_PATTERNS is specified, this tag
-# will be ignored.
-#
-# Note that the filter must not add or remove lines; it is applied before the
-# code is scanned, but not when the output code is generated. If lines are added
-# or removed, the anchors will not be placed correctly.
-#
-# Note that for custom extensions or not directly supported extensions you also
-# need to set EXTENSION_MAPPING for the extension otherwise the files are not
-# properly processed by doxygen.
-
-INPUT_FILTER           =
-
-# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern
-# basis. Doxygen will compare the file name with each pattern and apply the
-# filter if there is a match. The filters are a list of the form: pattern=filter
-# (like *.cpp=my_cpp_filter). See INPUT_FILTER for further information on how
-# filters are used. If the FILTER_PATTERNS tag is empty or if none of the
-# patterns match the file name, INPUT_FILTER is applied.
-#
-# Note that for custom extensions or not directly supported extensions you also
-# need to set EXTENSION_MAPPING for the extension otherwise the files are not
-# properly processed by doxygen.
-
-FILTER_PATTERNS        =
-
-# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using
-# INPUT_FILTER) will also be used to filter the input files that are used for
-# producing the source files to browse (i.e. when SOURCE_BROWSER is set to YES).
-# The default value is: NO.
-
-FILTER_SOURCE_FILES    = NO
-
-# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file
-# pattern. A pattern will override the setting for FILTER_PATTERN (if any) and
-# it is also possible to disable source filtering for a specific pattern using
-# *.ext= (so without naming a filter).
-# This tag requires that the tag FILTER_SOURCE_FILES is set to YES.
-
-FILTER_SOURCE_PATTERNS =
-
-
-#---------------------------------------------------------------------------
-# Configuration options related to source browsing
-#---------------------------------------------------------------------------
-
-# If the SOURCE_BROWSER tag is set to YES then a list of source files will be
-# generated. Documented entities will be cross-referenced with these sources.
-#
-# Note: To get rid of all source code in the generated output, make sure that
-# also VERBATIM_HEADERS is set to NO.
-# The default value is: NO.
-
-SOURCE_BROWSER         = YES
-
-# Setting the INLINE_SOURCES tag to YES will include the body of functions,
-# classes and enums directly into the documentation.
-# The default value is: NO.
-
-INLINE_SOURCES         = NO
-
-# Setting the STRIP_CODE_COMMENTS tag to YES will instruct doxygen to hide any
-# special comment blocks from generated source code fragments. Normal C, C++ and
-# Fortran comments will always remain visible.
-# The default value is: YES.
-
-STRIP_CODE_COMMENTS    = YES
-
-# If the REFERENCED_BY_RELATION tag is set to YES then for each documented
-# entity all documented functions referencing it will be listed.
-# The default value is: NO.
-
-REFERENCED_BY_RELATION = NO
-
-# If the REFERENCES_RELATION tag is set to YES then for each documented function
-# all documented entities called/used by that function will be listed.
-# The default value is: NO.
-
-REFERENCES_RELATION    = NO
-
-# If the REFERENCES_LINK_SOURCE tag is set to YES and SOURCE_BROWSER tag is set
-# to YES then the hyperlinks from functions in REFERENCES_RELATION and
-# REFERENCED_BY_RELATION lists will link to the source code. Otherwise they will
-# link to the documentation.
-# The default value is: YES.
-
-REFERENCES_LINK_SOURCE = YES
-
-# If SOURCE_TOOLTIPS is enabled (the default) then hovering a hyperlink in the
-# source code will show a tooltip with additional information such as prototype,
-# brief description and links to the definition and documentation. Since this
-# will make the HTML file larger and loading of large files a bit slower, you
-# can opt to disable this feature.
-# The default value is: YES.
-# This tag requires that the tag SOURCE_BROWSER is set to YES.
-
-SOURCE_TOOLTIPS        = YES
-
-# If the USE_HTAGS tag is set to YES then the references to source code will
-# point to the HTML generated by the htags(1) tool instead of doxygen built-in
-# source browser. The htags tool is part of GNU's global source tagging system
-# (see https://www.gnu.org/software/global/global.html). You will need version
-# 4.8.6 or higher.
-#
-# To use it do the following:
-# - Install the latest version of global
-# - Enable SOURCE_BROWSER and USE_HTAGS in the configuration file
-# - Make sure the INPUT points to the root of the source tree
-# - Run doxygen as normal
-#
-# Doxygen will invoke htags (and that will in turn invoke gtags), so these
-# tools must be available from the command line (i.e. in the search path).
-#
-# The result: instead of the source browser generated by doxygen, the links to
-# source code will now point to the output of htags.
-# The default value is: NO.
-# This tag requires that the tag SOURCE_BROWSER is set to YES.
-
-USE_HTAGS              = NO
-
-# If the VERBATIM_HEADERS tag is set the YES then doxygen will generate a
-# verbatim copy of the header file for each class for which an include is
-# specified. Set to NO to disable this.
-# See also: Section \class.
-# The default value is: YES.
-
-VERBATIM_HEADERS       = YES
-
-#---------------------------------------------------------------------------
-# Configuration options related to the alphabetical class index
-#---------------------------------------------------------------------------
-
-# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index of all
-# compounds will be generated. Enable this if the project contains a lot of
-# classes, structs, unions or interfaces.
-# The default value is: YES.
-
-ALPHABETICAL_INDEX     = YES
-
-# In case all classes in a project start with a common prefix, all classes will
-# be put under the same header in the alphabetical index. The IGNORE_PREFIX tag
-# can be used to specify a prefix (or a list of prefixes) that should be ignored
-# while generating the index headers.
-# This tag requires that the tag ALPHABETICAL_INDEX is set to YES.
-
-IGNORE_PREFIX          =
-
-#---------------------------------------------------------------------------
-# Configuration options related to the HTML output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_HTML tag is set to YES, doxygen will generate HTML output
-# The default value is: YES.
-
-GENERATE_HTML          = YES
-
-# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. If a
-# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
-# it.
-# The default directory is: html.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_OUTPUT            = html
-
-# The HTML_FILE_EXTENSION tag can be used to specify the file extension for each
-# generated HTML page (for example: .htm, .php, .asp).
-# The default value is: .html.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_FILE_EXTENSION    = .html
-
-# The HTML_HEADER tag can be used to specify a user-defined HTML header file for
-# each generated HTML page. If the tag is left blank doxygen will generate a
-# standard header.
-#
-# To get valid HTML the header file that includes any scripts and style sheets
-# that doxygen needs, which is dependent on the configuration options used (e.g.
-# the setting GENERATE_TREEVIEW). It is highly recommended to start with a
-# default header using
-# doxygen -w html new_header.html new_footer.html new_stylesheet.css
-# YourConfigFile
-# and then modify the file new_header.html. See also section "Doxygen usage"
-# for information on how to generate the default header that doxygen normally
-# uses.
-# Note: The header is subject to change so you typically have to regenerate the
-# default header when upgrading to a newer version of doxygen. For a description
-# of the possible markers and block names see the documentation.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_HEADER            =
-
-# The HTML_FOOTER tag can be used to specify a user-defined HTML footer for each
-# generated HTML page. If the tag is left blank doxygen will generate a standard
-# footer. See HTML_HEADER for more information on how to generate a default
-# footer and what special commands can be used inside the footer. See also
-# section "Doxygen usage" for information on how to generate the default footer
-# that doxygen normally uses.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_FOOTER            =
-
-# The HTML_STYLESHEET tag can be used to specify a user-defined cascading style
-# sheet that is used by each HTML page. It can be used to fine-tune the look of
-# the HTML output. If left blank doxygen will generate a default style sheet.
-# See also section "Doxygen usage" for information on how to generate the style
-# sheet that doxygen normally uses.
-# Note: It is recommended to use HTML_EXTRA_STYLESHEET instead of this tag, as
-# it is more robust and this tag (HTML_STYLESHEET) will in the future become
-# obsolete.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_STYLESHEET        =
-
-# The HTML_EXTRA_STYLESHEET tag can be used to specify additional user-defined
-# cascading style sheets that are included after the standard style sheets
-# created by doxygen. Using this option one can overrule certain style aspects.
-# This is preferred over using HTML_STYLESHEET since it does not replace the
-# standard style sheet and is therefore more robust against future updates.
-# Doxygen will copy the style sheet files to the output directory.
-# Note: The order of the extra style sheet files is of importance (e.g. the last
-# style sheet in the list overrules the setting of the previous ones in the
-# list). For an example see the documentation.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_EXTRA_STYLESHEET  =
-
-# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or
-# other source files which should be copied to the HTML output directory. Note
-# that these files will be copied to the base HTML output directory. Use the
-# $relpath^ marker in the HTML_HEADER and/or HTML_FOOTER files to load these
-# files. In the HTML_STYLESHEET file, use the file name only. Also note that the
-# files will be copied as-is; there are no commands or markers available.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_EXTRA_FILES       =
-
-# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. Doxygen
-# will adjust the colors in the style sheet and background images according to
-# this color. Hue is specified as an angle on a colorwheel, see
-# https://en.wikipedia.org/wiki/Hue for more information. For instance the value
-# 0 represents red, 60 is yellow, 120 is green, 180 is cyan, 240 is blue, 300
-# purple, and 360 is red again.
-# Minimum value: 0, maximum value: 359, default value: 220.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_COLORSTYLE_HUE    = 220
-
-# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of the colors
-# in the HTML output. For a value of 0 the output will use grayscales only. A
-# value of 255 will produce the most vivid colors.
-# Minimum value: 0, maximum value: 255, default value: 100.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_COLORSTYLE_SAT    = 100
-
-# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to the
-# luminance component of the colors in the HTML output. Values below 100
-# gradually make the output lighter, whereas values above 100 make the output
-# darker. The value divided by 100 is the actual gamma applied, so 80 represents
-# a gamma of 0.8, The value 220 represents a gamma of 2.2, and 100 does not
-# change the gamma.
-# Minimum value: 40, maximum value: 240, default value: 80.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_COLORSTYLE_GAMMA  = 80
-
-# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML
-# page will contain the date and time when the page was generated. Setting this
-# to YES can help to show when doxygen was last run and thus if the
-# documentation is up to date.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_TIMESTAMP         = NO
-
-# If the HTML_DYNAMIC_MENUS tag is set to YES then the generated HTML
-# documentation will contain a main index with vertical navigation menus that
-# are dynamically created via JavaScript. If disabled, the navigation index will
-# consists of multiple levels of tabs that are statically embedded in every HTML
-# page. Disable this option to support browsers that do not have JavaScript,
-# like the Qt help browser.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_DYNAMIC_MENUS     = YES
-
-# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML
-# documentation will contain sections that can be hidden and shown after the
-# page has loaded.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_DYNAMIC_SECTIONS  = NO
-
-# With HTML_INDEX_NUM_ENTRIES one can control the preferred number of entries
-# shown in the various tree structured indices initially; the user can expand
-# and collapse entries dynamically later on. Doxygen will expand the tree to
-# such a level that at most the specified number of entries are visible (unless
-# a fully collapsed tree already exceeds this amount). So setting the number of
-# entries 1 will produce a full collapsed tree by default. 0 is a special value
-# representing an infinite number of entries and will result in a full expanded
-# tree by default.
-# Minimum value: 0, maximum value: 9999, default value: 100.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_INDEX_NUM_ENTRIES = 100
-
-# If the GENERATE_DOCSET tag is set to YES, additional index files will be
-# generated that can be used as input for Apple's Xcode 3 integrated development
-# environment (see:
-# https://developer.apple.com/xcode/), introduced with OSX 10.5 (Leopard). To
-# create a documentation set, doxygen will generate a Makefile in the HTML
-# output directory. Running make will produce the docset in that directory and
-# running make install will install the docset in
-# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find it at
-# startup. See https://developer.apple.com/library/archive/featuredarticles/Doxy
-# genXcode/_index.html for more information.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-GENERATE_DOCSET        = NO
-
-# This tag determines the name of the docset feed. A documentation feed provides
-# an umbrella under which multiple documentation sets from a single provider
-# (such as a company or product suite) can be grouped.
-# The default value is: Doxygen generated docs.
-# This tag requires that the tag GENERATE_DOCSET is set to YES.
-
-DOCSET_FEEDNAME        = "Doxygen generated docs"
-
-# This tag specifies a string that should uniquely identify the documentation
-# set bundle. This should be a reverse domain-name style string, e.g.
-# com.mycompany.MyDocSet. Doxygen will append .docset to the name.
-# The default value is: org.doxygen.Project.
-# This tag requires that the tag GENERATE_DOCSET is set to YES.
-
-DOCSET_BUNDLE_ID       = org.doxygen.Project
-
-# The DOCSET_PUBLISHER_ID tag specifies a string that should uniquely identify
-# the documentation publisher. This should be a reverse domain-name style
-# string, e.g. com.mycompany.MyDocSet.documentation.
-# The default value is: org.doxygen.Publisher.
-# This tag requires that the tag GENERATE_DOCSET is set to YES.
-
-DOCSET_PUBLISHER_ID    = org.doxygen.Publisher
-
-# The DOCSET_PUBLISHER_NAME tag identifies the documentation publisher.
-# The default value is: Publisher.
-# This tag requires that the tag GENERATE_DOCSET is set to YES.
-
-DOCSET_PUBLISHER_NAME  = Publisher
-
-# If the GENERATE_HTMLHELP tag is set to YES then doxygen generates three
-# additional HTML index files: index.hhp, index.hhc, and index.hhk. The
-# index.hhp is a project file that can be read by Microsoft's HTML Help Workshop
-# (see:
-# https://www.microsoft.com/en-us/download/details.aspx?id=21138) on Windows.
-#
-# The HTML Help Workshop contains a compiler that can convert all HTML output
-# generated by doxygen into a single compiled HTML file (.chm). Compiled HTML
-# files are now used as the Windows 98 help format, and will replace the old
-# Windows help format (.hlp) on all Windows platforms in the future. Compressed
-# HTML files also contain an index, a table of contents, and you can search for
-# words in the documentation. The HTML workshop also contains a viewer for
-# compressed HTML files.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-GENERATE_HTMLHELP      = NO
-
-# The CHM_FILE tag can be used to specify the file name of the resulting .chm
-# file. You can add a path in front of the file if the result should not be
-# written to the html output directory.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-CHM_FILE               =
-
-# The HHC_LOCATION tag can be used to specify the location (absolute path
-# including file name) of the HTML help compiler (hhc.exe). If non-empty,
-# doxygen will try to run the HTML help compiler on the generated index.hhp.
-# The file has to be specified with full path.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-HHC_LOCATION           =
-
-# The GENERATE_CHI flag controls if a separate .chi index file is generated
-# (YES) or that it should be included in the main .chm file (NO).
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-GENERATE_CHI           = NO
-
-# The CHM_INDEX_ENCODING is used to encode HtmlHelp index (hhk), content (hhc)
-# and project file content.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-CHM_INDEX_ENCODING     =
-
-# The BINARY_TOC flag controls whether a binary table of contents is generated
-# (YES) or a normal table of contents (NO) in the .chm file. Furthermore it
-# enables the Previous and Next buttons.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-BINARY_TOC             = NO
-
-# The TOC_EXPAND flag can be set to YES to add extra items for group members to
-# the table of contents of the HTML help documentation and to the tree view.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-TOC_EXPAND             = NO
-
-# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and
-# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated that
-# can be used as input for Qt's qhelpgenerator to generate a Qt Compressed Help
-# (.qch) of the generated HTML documentation.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-GENERATE_QHP           = NO
-
-# If the QHG_LOCATION tag is specified, the QCH_FILE tag can be used to specify
-# the file name of the resulting .qch file. The path specified is relative to
-# the HTML output folder.
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QCH_FILE               =
-
-# The QHP_NAMESPACE tag specifies the namespace to use when generating Qt Help
-# Project output. For more information please see Qt Help Project / Namespace
-# (see:
-# https://doc.qt.io/archives/qt-4.8/qthelpproject.html#namespace).
-# The default value is: org.doxygen.Project.
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHP_NAMESPACE          = org.doxygen.Project
-
-# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating Qt
-# Help Project output. For more information please see Qt Help Project / Virtual
-# Folders (see:
-# https://doc.qt.io/archives/qt-4.8/qthelpproject.html#virtual-folders).
-# The default value is: doc.
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHP_VIRTUAL_FOLDER     = doc
-
-# If the QHP_CUST_FILTER_NAME tag is set, it specifies the name of a custom
-# filter to add. For more information please see Qt Help Project / Custom
-# Filters (see:
-# https://doc.qt.io/archives/qt-4.8/qthelpproject.html#custom-filters).
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHP_CUST_FILTER_NAME   =
-
-# The QHP_CUST_FILTER_ATTRS tag specifies the list of the attributes of the
-# custom filter to add. For more information please see Qt Help Project / Custom
-# Filters (see:
-# https://doc.qt.io/archives/qt-4.8/qthelpproject.html#custom-filters).
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHP_CUST_FILTER_ATTRS  =
-
-# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this
-# project's filter section matches. Qt Help Project / Filter Attributes (see:
-# https://doc.qt.io/archives/qt-4.8/qthelpproject.html#filter-attributes).
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHP_SECT_FILTER_ATTRS  =
-
-# The QHG_LOCATION tag can be used to specify the location (absolute path
-# including file name) of Qt's qhelpgenerator. If non-empty doxygen will try to
-# run qhelpgenerator on the generated .qhp file.
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHG_LOCATION           =
-
-# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files will be
-# generated, together with the HTML files, they form an Eclipse help plugin. To
-# install this plugin and make it available under the help contents menu in
-# Eclipse, the contents of the directory containing the HTML and XML files needs
-# to be copied into the plugins directory of eclipse. The name of the directory
-# within the plugins directory should be the same as the ECLIPSE_DOC_ID value.
-# After copying Eclipse needs to be restarted before the help appears.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-GENERATE_ECLIPSEHELP   = NO
-
-# A unique identifier for the Eclipse help plugin. When installing the plugin
-# the directory name containing the HTML and XML files should also have this
-# name. Each documentation set should have its own identifier.
-# The default value is: org.doxygen.Project.
-# This tag requires that the tag GENERATE_ECLIPSEHELP is set to YES.
-
-ECLIPSE_DOC_ID         = org.doxygen.Project
-
-# If you want full control over the layout of the generated HTML pages it might
-# be necessary to disable the index and replace it with your own. The
-# DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) at top
-# of each HTML page. A value of NO enables the index and the value YES disables
-# it. Since the tabs in the index contain the same information as the navigation
-# tree, you can set this option to YES if you also set GENERATE_TREEVIEW to YES.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-DISABLE_INDEX          = NO
-
-# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index
-# structure should be generated to display hierarchical information. If the tag
-# value is set to YES, a side panel will be generated containing a tree-like
-# index structure (just like the one that is generated for HTML Help). For this
-# to work a browser that supports JavaScript, DHTML, CSS and frames is required
-# (i.e. any modern browser). Windows users are probably better off using the
-# HTML help feature. Via custom style sheets (see HTML_EXTRA_STYLESHEET) one can
-# further fine-tune the look of the index. As an example, the default style
-# sheet generated by doxygen has an example that shows how to put an image at
-# the root of the tree instead of the PROJECT_NAME. Since the tree basically has
-# the same information as the tab index, you could consider setting
-# DISABLE_INDEX to YES when enabling this option.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-GENERATE_TREEVIEW      = YES
-
-# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values that
-# doxygen will group on one line in the generated HTML documentation.
-#
-# Note that a value of 0 will completely suppress the enum values from appearing
-# in the overview section.
-# Minimum value: 0, maximum value: 20, default value: 4.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-ENUM_VALUES_PER_LINE   = 4
-
-# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be used
-# to set the initial width (in pixels) of the frame in which the tree is shown.
-# Minimum value: 0, maximum value: 1500, default value: 250.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-TREEVIEW_WIDTH         = 250
-
-# If the EXT_LINKS_IN_WINDOW option is set to YES, doxygen will open links to
-# external symbols imported via tag files in a separate window.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-EXT_LINKS_IN_WINDOW    = NO
-
-# If the HTML_FORMULA_FORMAT option is set to svg, doxygen will use the pdf2svg
-# tool (see https://github.com/dawbarton/pdf2svg) or inkscape (see
-# https://inkscape.org) to generate formulas as SVG images instead of PNGs for
-# the HTML output. These images will generally look nicer at scaled resolutions.
-# Possible values are: png (the default) and svg (looks nicer but requires the
-# pdf2svg or inkscape tool).
-# The default value is: png.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_FORMULA_FORMAT    = png
-
-# Use this tag to change the font size of LaTeX formulas included as images in
-# the HTML documentation. When you change the font size after a successful
-# doxygen run you need to manually remove any form_*.png images from the HTML
-# output directory to force them to be regenerated.
-# Minimum value: 8, maximum value: 50, default value: 10.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-FORMULA_FONTSIZE       = 10
-
-# Use the FORMULA_TRANSPARENT tag to determine whether or not the images
-# generated for formulas are transparent PNGs. Transparent PNGs are not
-# supported properly for IE 6.0, but are supported on all modern browsers.
-#
-# Note that when changing this option you need to delete any form_*.png files in
-# the HTML output directory before the changes have effect.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-FORMULA_TRANSPARENT    = YES
-
-# The FORMULA_MACROFILE can contain LaTeX \newcommand and \renewcommand commands
-# to create new LaTeX commands to be used in formulas as building blocks. See
-# the section "Including formulas" for details.
-
-FORMULA_MACROFILE      =
-
-# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax (see
-# https://www.mathjax.org) which uses client side JavaScript for the rendering
-# instead of using pre-rendered bitmaps. Use this if you do not have LaTeX
-# installed or if you want to formulas look prettier in the HTML output. When
-# enabled you may also need to install MathJax separately and configure the path
-# to it using the MATHJAX_RELPATH option.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-USE_MATHJAX            = NO
-
-# When MathJax is enabled you can set the default output format to be used for
-# the MathJax output. See the MathJax site (see:
-# http://docs.mathjax.org/en/v2.7-latest/output.html) for more details.
-# Possible values are: HTML-CSS (which is slower, but has the best
-# compatibility), NativeMML (i.e. MathML) and SVG.
-# The default value is: HTML-CSS.
-# This tag requires that the tag USE_MATHJAX is set to YES.
-
-MATHJAX_FORMAT         = HTML-CSS
-
-# When MathJax is enabled you need to specify the location relative to the HTML
-# output directory using the MATHJAX_RELPATH option. The destination directory
-# should contain the MathJax.js script. For instance, if the mathjax directory
-# is located at the same level as the HTML output directory, then
-# MATHJAX_RELPATH should be ../mathjax. The default value points to the MathJax
-# Content Delivery Network so you can quickly see the result without installing
-# MathJax. However, it is strongly recommended to install a local copy of
-# MathJax from https://www.mathjax.org before deployment.
-# The default value is: https://cdn.jsdelivr.net/npm/mathjax@2.
-# This tag requires that the tag USE_MATHJAX is set to YES.
-
-MATHJAX_RELPATH        = https://cdn.jsdelivr.net/npm/mathjax@2
-
-# The MATHJAX_EXTENSIONS tag can be used to specify one or more MathJax
-# extension names that should be enabled during MathJax rendering. For example
-# MATHJAX_EXTENSIONS = TeX/AMSmath TeX/AMSsymbols
-# This tag requires that the tag USE_MATHJAX is set to YES.
-
-MATHJAX_EXTENSIONS     =
-
-# The MATHJAX_CODEFILE tag can be used to specify a file with javascript pieces
-# of code that will be used on startup of the MathJax code. See the MathJax site
-# (see:
-# http://docs.mathjax.org/en/v2.7-latest/output.html) for more details. For an
-# example see the documentation.
-# This tag requires that the tag USE_MATHJAX is set to YES.
-
-MATHJAX_CODEFILE       =
-
-# When the SEARCHENGINE tag is enabled doxygen will generate a search box for
-# the HTML output. The underlying search engine uses javascript and DHTML and
-# should work on any modern browser. Note that when using HTML help
-# (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets (GENERATE_DOCSET)
-# there is already a search function so this one should typically be disabled.
-# For large projects the javascript based search engine can be slow, then
-# enabling SERVER_BASED_SEARCH may provide a better solution. It is possible to
-# search using the keyboard; to jump to the search box use <access key> + S
-# (what the <access key> is depends on the OS and browser, but it is typically
-# <CTRL>, <ALT>/<option>, or both). Inside the search box use the <cursor down
-# key> to jump into the search results window, the results can be navigated
-# using the <cursor keys>. Press <Enter> to select an item or <escape> to cancel
-# the search. The filter options can be selected when the cursor is inside the
-# search box by pressing <Shift>+<cursor down>. Also here use the <cursor keys>
-# to select a filter and <Enter> or <escape> to activate or cancel the filter
-# option.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-SEARCHENGINE           = YES
-
-# When the SERVER_BASED_SEARCH tag is enabled the search engine will be
-# implemented using a web server instead of a web client using JavaScript. There
-# are two flavors of web server based searching depending on the EXTERNAL_SEARCH
-# setting. When disabled, doxygen will generate a PHP script for searching and
-# an index file used by the script. When EXTERNAL_SEARCH is enabled the indexing
-# and searching needs to be provided by external tools. See the section
-# "External Indexing and Searching" for details.
-# The default value is: NO.
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-SERVER_BASED_SEARCH    = NO
-
-# When EXTERNAL_SEARCH tag is enabled doxygen will no longer generate the PHP
-# script for searching. Instead the search results are written to an XML file
-# which needs to be processed by an external indexer. Doxygen will invoke an
-# external search engine pointed to by the SEARCHENGINE_URL option to obtain the
-# search results.
-#
-# Doxygen ships with an example indexer (doxyindexer) and search engine
-# (doxysearch.cgi) which are based on the open source search engine library
-# Xapian (see:
-# https://xapian.org/).
-#
-# See the section "External Indexing and Searching" for details.
-# The default value is: NO.
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-EXTERNAL_SEARCH        = NO
-
-# The SEARCHENGINE_URL should point to a search engine hosted by a web server
-# which will return the search results when EXTERNAL_SEARCH is enabled.
-#
-# Doxygen ships with an example indexer (doxyindexer) and search engine
-# (doxysearch.cgi) which are based on the open source search engine library
-# Xapian (see:
-# https://xapian.org/). See the section "External Indexing and Searching" for
-# details.
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-SEARCHENGINE_URL       =
-
-# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the unindexed
-# search data is written to a file for indexing by an external tool. With the
-# SEARCHDATA_FILE tag the name of this file can be specified.
-# The default file is: searchdata.xml.
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-SEARCHDATA_FILE        = searchdata.xml
-
-# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the
-# EXTERNAL_SEARCH_ID tag can be used as an identifier for the project. This is
-# useful in combination with EXTRA_SEARCH_MAPPINGS to search through multiple
-# projects and redirect the results back to the right project.
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-EXTERNAL_SEARCH_ID     =
-
-# The EXTRA_SEARCH_MAPPINGS tag can be used to enable searching through doxygen
-# projects other than the one defined by this configuration file, but that are
-# all added to the same external search index. Each project needs to have a
-# unique id set via EXTERNAL_SEARCH_ID. The search mapping then maps the id of
-# to a relative location where the documentation can be found. The format is:
-# EXTRA_SEARCH_MAPPINGS = tagname1=loc1 tagname2=loc2 ...
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-EXTRA_SEARCH_MAPPINGS  =
-
-#---------------------------------------------------------------------------
-# Configuration options related to the LaTeX output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_LATEX tag is set to YES, doxygen will generate LaTeX output.
-# The default value is: YES.
-
-GENERATE_LATEX         = NO
-
-# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. If a
-# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
-# it.
-# The default directory is: latex.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_OUTPUT           = latex
-
-# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be
-# invoked.
-#
-# Note that when not enabling USE_PDFLATEX the default is latex when enabling
-# USE_PDFLATEX the default is pdflatex and when in the later case latex is
-# chosen this is overwritten by pdflatex. For specific output languages the
-# default can have been set differently, this depends on the implementation of
-# the output language.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_CMD_NAME         =
-
-# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to generate
-# index for LaTeX.
-# Note: This tag is used in the Makefile / make.bat.
-# See also: LATEX_MAKEINDEX_CMD for the part in the generated output file
-# (.tex).
-# The default file is: makeindex.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-MAKEINDEX_CMD_NAME     = makeindex
-
-# The LATEX_MAKEINDEX_CMD tag can be used to specify the command name to
-# generate index for LaTeX. In case there is no backslash (\) as first character
-# it will be automatically added in the LaTeX code.
-# Note: This tag is used in the generated output file (.tex).
-# See also: MAKEINDEX_CMD_NAME for the part in the Makefile / make.bat.
-# The default value is: makeindex.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_MAKEINDEX_CMD    = makeindex
-
-# If the COMPACT_LATEX tag is set to YES, doxygen generates more compact LaTeX
-# documents. This may be useful for small projects and may help to save some
-# trees in general.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-COMPACT_LATEX          = NO
-
-# The PAPER_TYPE tag can be used to set the paper type that is used by the
-# printer.
-# Possible values are: a4 (210 x 297 mm), letter (8.5 x 11 inches), legal (8.5 x
-# 14 inches) and executive (7.25 x 10.5 inches).
-# The default value is: a4.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-PAPER_TYPE             = a4
-
-# The EXTRA_PACKAGES tag can be used to specify one or more LaTeX package names
-# that should be included in the LaTeX output. The package can be specified just
-# by its name or with the correct syntax as to be used with the LaTeX
-# \usepackage command. To get the times font for instance you can specify :
-# EXTRA_PACKAGES=times or EXTRA_PACKAGES={times}
-# To use the option intlimits with the amsmath package you can specify:
-# EXTRA_PACKAGES=[intlimits]{amsmath}
-# If left blank no extra packages will be included.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-EXTRA_PACKAGES         =
-
-# The LATEX_HEADER tag can be used to specify a personal LaTeX header for the
-# generated LaTeX document. The header should contain everything until the first
-# chapter. If it is left blank doxygen will generate a standard header. See
-# section "Doxygen usage" for information on how to let doxygen write the
-# default header to a separate file.
-#
-# Note: Only use a user-defined header if you know what you are doing! The
-# following commands have a special meaning inside the header: $title,
-# $datetime, $date, $doxygenversion, $projectname, $projectnumber,
-# $projectbrief, $projectlogo. Doxygen will replace $title with the empty
-# string, for the replacement values of the other commands the user is referred
-# to HTML_HEADER.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_HEADER           =
-
-# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for the
-# generated LaTeX document. The footer should contain everything after the last
-# chapter. If it is left blank doxygen will generate a standard footer. See
-# LATEX_HEADER for more information on how to generate a default footer and what
-# special commands can be used inside the footer.
-#
-# Note: Only use a user-defined footer if you know what you are doing!
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_FOOTER           =
-
-# The LATEX_EXTRA_STYLESHEET tag can be used to specify additional user-defined
-# LaTeX style sheets that are included after the standard style sheets created
-# by doxygen. Using this option one can overrule certain style aspects. Doxygen
-# will copy the style sheet files to the output directory.
-# Note: The order of the extra style sheet files is of importance (e.g. the last
-# style sheet in the list overrules the setting of the previous ones in the
-# list).
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_EXTRA_STYLESHEET =
-
-# The LATEX_EXTRA_FILES tag can be used to specify one or more extra images or
-# other source files which should be copied to the LATEX_OUTPUT output
-# directory. Note that the files will be copied as-is; there are no commands or
-# markers available.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_EXTRA_FILES      =
-
-# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated is
-# prepared for conversion to PDF (using ps2pdf or pdflatex). The PDF file will
-# contain links (just like the HTML output) instead of page references. This
-# makes the output suitable for online browsing using a PDF viewer.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-PDF_HYPERLINKS         = YES
-
-# If the USE_PDFLATEX tag is set to YES, doxygen will use the engine as
-# specified with LATEX_CMD_NAME to generate the PDF file directly from the LaTeX
-# files. Set this option to YES, to get a higher quality PDF documentation.
-#
-# See also section LATEX_CMD_NAME for selecting the engine.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-USE_PDFLATEX           = YES
-
-# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \batchmode
-# command to the generated LaTeX files. This will instruct LaTeX to keep running
-# if errors occur, instead of asking the user for help. This option is also used
-# when generating formulas in HTML.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_BATCHMODE        = NO
-
-# If the LATEX_HIDE_INDICES tag is set to YES then doxygen will not include the
-# index chapters (such as File Index, Compound Index, etc.) in the output.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_HIDE_INDICES     = NO
-
-# If the LATEX_SOURCE_CODE tag is set to YES then doxygen will include source
-# code with syntax highlighting in the LaTeX output.
-#
-# Note that which sources are shown also depends on other settings such as
-# SOURCE_BROWSER.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_SOURCE_CODE      = NO
-
-# The LATEX_BIB_STYLE tag can be used to specify the style to use for the
-# bibliography, e.g. plainnat, or ieeetr. See
-# https://en.wikipedia.org/wiki/BibTeX and \cite for more info.
-# The default value is: plain.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_BIB_STYLE        = plain
-
-# If the LATEX_TIMESTAMP tag is set to YES then the footer of each generated
-# page will contain the date and time when the page was generated. Setting this
-# to NO can help when comparing the output of multiple runs.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_TIMESTAMP        = NO
-
-# The LATEX_EMOJI_DIRECTORY tag is used to specify the (relative or absolute)
-# path from which the emoji images will be read. If a relative path is entered,
-# it will be relative to the LATEX_OUTPUT directory. If left blank the
-# LATEX_OUTPUT directory will be used.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_EMOJI_DIRECTORY  =
-
-#---------------------------------------------------------------------------
-# Configuration options related to the RTF output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_RTF tag is set to YES, doxygen will generate RTF output. The
-# RTF output is optimized for Word 97 and may not look too pretty with other RTF
-# readers/editors.
-# The default value is: NO.
-
-GENERATE_RTF           = NO
-
-# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. If a
-# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
-# it.
-# The default directory is: rtf.
-# This tag requires that the tag GENERATE_RTF is set to YES.
-
-RTF_OUTPUT             = rtf
-
-# If the COMPACT_RTF tag is set to YES, doxygen generates more compact RTF
-# documents. This may be useful for small projects and may help to save some
-# trees in general.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_RTF is set to YES.
-
-COMPACT_RTF            = NO
-
-# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated will
-# contain hyperlink fields. The RTF file will contain links (just like the HTML
-# output) instead of page references. This makes the output suitable for online
-# browsing using Word or some other Word compatible readers that support those
-# fields.
-#
-# Note: WordPad (write) and others do not support links.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_RTF is set to YES.
-
-RTF_HYPERLINKS         = NO
-
-# Load stylesheet definitions from file. Syntax is similar to doxygen's
-# configuration file, i.e. a series of assignments. You only have to provide
-# replacements, missing definitions are set to their default value.
-#
-# See also section "Doxygen usage" for information on how to generate the
-# default style sheet that doxygen normally uses.
-# This tag requires that the tag GENERATE_RTF is set to YES.
-
-RTF_STYLESHEET_FILE    =
-
-# Set optional variables used in the generation of an RTF document. Syntax is
-# similar to doxygen's configuration file. A template extensions file can be
-# generated using doxygen -e rtf extensionFile.
-# This tag requires that the tag GENERATE_RTF is set to YES.
-
-RTF_EXTENSIONS_FILE    =
-
-# If the RTF_SOURCE_CODE tag is set to YES then doxygen will include source code
-# with syntax highlighting in the RTF output.
-#
-# Note that which sources are shown also depends on other settings such as
-# SOURCE_BROWSER.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_RTF is set to YES.
-
-RTF_SOURCE_CODE        = NO
-
-#---------------------------------------------------------------------------
-# Configuration options related to the man page output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_MAN tag is set to YES, doxygen will generate man pages for
-# classes and files.
-# The default value is: NO.
-
-GENERATE_MAN           = NO
-
-# The MAN_OUTPUT tag is used to specify where the man pages will be put. If a
-# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
-# it. A directory man3 will be created inside the directory specified by
-# MAN_OUTPUT.
-# The default directory is: man.
-# This tag requires that the tag GENERATE_MAN is set to YES.
-
-MAN_OUTPUT             = man
-
-# The MAN_EXTENSION tag determines the extension that is added to the generated
-# man pages. In case the manual section does not start with a number, the number
-# 3 is prepended. The dot (.) at the beginning of the MAN_EXTENSION tag is
-# optional.
-# The default value is: .3.
-# This tag requires that the tag GENERATE_MAN is set to YES.
-
-MAN_EXTENSION          = .3
-
-# The MAN_SUBDIR tag determines the name of the directory created within
-# MAN_OUTPUT in which the man pages are placed. If defaults to man followed by
-# MAN_EXTENSION with the initial . removed.
-# This tag requires that the tag GENERATE_MAN is set to YES.
-
-MAN_SUBDIR             =
-
-# If the MAN_LINKS tag is set to YES and doxygen generates man output, then it
-# will generate one additional man file for each entity documented in the real
-# man page(s). These additional files only source the real man page, but without
-# them the man command would be unable to find the correct page.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_MAN is set to YES.
-
-MAN_LINKS              = NO
-
-#---------------------------------------------------------------------------
-# Configuration options related to the XML output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_XML tag is set to YES, doxygen will generate an XML file that
-# captures the structure of the code including all documentation.
-# The default value is: NO.
-
-GENERATE_XML           = NO
-
-# The XML_OUTPUT tag is used to specify where the XML pages will be put. If a
-# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
-# it.
-# The default directory is: xml.
-# This tag requires that the tag GENERATE_XML is set to YES.
-
-XML_OUTPUT             = xml
-
-# If the XML_PROGRAMLISTING tag is set to YES, doxygen will dump the program
-# listings (including syntax highlighting and cross-referencing information) to
-# the XML output. Note that enabling this will significantly increase the size
-# of the XML output.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_XML is set to YES.
-
-XML_PROGRAMLISTING     = YES
-
-# If the XML_NS_MEMB_FILE_SCOPE tag is set to YES, doxygen will include
-# namespace members in file scope as well, matching the HTML output.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_XML is set to YES.
-
-XML_NS_MEMB_FILE_SCOPE = NO
-
-#---------------------------------------------------------------------------
-# Configuration options related to the DOCBOOK output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_DOCBOOK tag is set to YES, doxygen will generate Docbook files
-# that can be used to generate PDF.
-# The default value is: NO.
-
-GENERATE_DOCBOOK       = NO
-
-# The DOCBOOK_OUTPUT tag is used to specify where the Docbook pages will be put.
-# If a relative path is entered the value of OUTPUT_DIRECTORY will be put in
-# front of it.
-# The default directory is: docbook.
-# This tag requires that the tag GENERATE_DOCBOOK is set to YES.
-
-DOCBOOK_OUTPUT         = docbook
-
-# If the DOCBOOK_PROGRAMLISTING tag is set to YES, doxygen will include the
-# program listings (including syntax highlighting and cross-referencing
-# information) to the DOCBOOK output. Note that enabling this will significantly
-# increase the size of the DOCBOOK output.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_DOCBOOK is set to YES.
-
-DOCBOOK_PROGRAMLISTING = NO
-
-#---------------------------------------------------------------------------
-# Configuration options for the AutoGen Definitions output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_AUTOGEN_DEF tag is set to YES, doxygen will generate an
-# AutoGen Definitions (see http://autogen.sourceforge.net/) file that captures
-# the structure of the code including all documentation. Note that this feature
-# is still experimental and incomplete at the moment.
-# The default value is: NO.
-
-GENERATE_AUTOGEN_DEF   = NO
-
-#---------------------------------------------------------------------------
-# Configuration options related to Sqlite3 output
-#---------------------------------------------------------------------------
-
-#---------------------------------------------------------------------------
-# Configuration options related to the Perl module output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_PERLMOD tag is set to YES, doxygen will generate a Perl module
-# file that captures the structure of the code including all documentation.
-#
-# Note that this feature is still experimental and incomplete at the moment.
-# The default value is: NO.
-
-GENERATE_PERLMOD       = NO
-
-# If the PERLMOD_LATEX tag is set to YES, doxygen will generate the necessary
-# Makefile rules, Perl scripts and LaTeX code to be able to generate PDF and DVI
-# output from the Perl module output.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_PERLMOD is set to YES.
-
-PERLMOD_LATEX          = NO
-
-# If the PERLMOD_PRETTY tag is set to YES, the Perl module output will be nicely
-# formatted so it can be parsed by a human reader. This is useful if you want to
-# understand what is going on. On the other hand, if this tag is set to NO, the
-# size of the Perl module output will be much smaller and Perl will parse it
-# just the same.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_PERLMOD is set to YES.
-
-PERLMOD_PRETTY         = YES
-
-# The names of the make variables in the generated doxyrules.make file are
-# prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. This is useful
-# so different doxyrules.make files included by the same Makefile don't
-# overwrite each other's variables.
-# This tag requires that the tag GENERATE_PERLMOD is set to YES.
-
-PERLMOD_MAKEVAR_PREFIX =
-
-#---------------------------------------------------------------------------
-# Configuration options related to the preprocessor
-#---------------------------------------------------------------------------
-
-# If the ENABLE_PREPROCESSING tag is set to YES, doxygen will evaluate all
-# C-preprocessor directives found in the sources and include files.
-# The default value is: YES.
-
-ENABLE_PREPROCESSING   = YES
-
-# If the MACRO_EXPANSION tag is set to YES, doxygen will expand all macro names
-# in the source code. If set to NO, only conditional compilation will be
-# performed. Macro expansion can be done in a controlled way by setting
-# EXPAND_ONLY_PREDEF to YES.
-# The default value is: NO.
-# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
-
-MACRO_EXPANSION        = NO
-
-# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES then
-# the macro expansion is limited to the macros specified with the PREDEFINED and
-# EXPAND_AS_DEFINED tags.
-# The default value is: NO.
-# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
-
-EXPAND_ONLY_PREDEF     = NO
-
-# If the SEARCH_INCLUDES tag is set to YES, the include files in the
-# INCLUDE_PATH will be searched if a #include is found.
-# The default value is: YES.
-# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
-
-SEARCH_INCLUDES        = YES
-
-# The INCLUDE_PATH tag can be used to specify one or more directories that
-# contain include files that are not input files but should be processed by the
-# preprocessor.
-# This tag requires that the tag SEARCH_INCLUDES is set to YES.
-
-INCLUDE_PATH           =
-
-# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard
-# patterns (like *.h and *.hpp) to filter out the header-files in the
-# directories. If left blank, the patterns specified with FILE_PATTERNS will be
-# used.
-# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
-
-INCLUDE_FILE_PATTERNS  =
-
-# The PREDEFINED tag can be used to specify one or more macro names that are
-# defined before the preprocessor is started (similar to the -D option of e.g.
-# gcc). The argument of the tag is a list of macros of the form: name or
-# name=definition (no spaces). If the definition and the "=" are omitted, "=1"
-# is assumed. To prevent a macro definition from being undefined via #undef or
-# recursively expanded use the := operator instead of the = operator.
-# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
-
-PREDEFINED             =
-
-# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then this
-# tag can be used to specify a list of macro names that should be expanded. The
-# macro definition that is found in the sources will be used. Use the PREDEFINED
-# tag if you want to use a different macro definition that overrules the
-# definition found in the source code.
-# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
-
-EXPAND_AS_DEFINED      =
-
-# If the SKIP_FUNCTION_MACROS tag is set to YES then doxygen's preprocessor will
-# remove all references to function-like macros that are alone on a line, have
-# an all uppercase name, and do not end with a semicolon. Such function macros
-# are typically used for boiler-plate code, and will confuse the parser if not
-# removed.
-# The default value is: YES.
-# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
-
-SKIP_FUNCTION_MACROS   = YES
-
-#---------------------------------------------------------------------------
-# Configuration options related to external references
-#---------------------------------------------------------------------------
-
-# The TAGFILES tag can be used to specify one or more tag files. For each tag
-# file the location of the external documentation should be added. The format of
-# a tag file without this location is as follows:
-# TAGFILES = file1 file2 ...
-# Adding location for the tag files is done as follows:
-# TAGFILES = file1=loc1 "file2 = loc2" ...
-# where loc1 and loc2 can be relative or absolute paths or URLs. See the
-# section "Linking to external documentation" for more information about the use
-# of tag files.
-# Note: Each tag file must have a unique name (where the name does NOT include
-# the path). If a tag file is not located in the directory in which doxygen is
-# run, you must also specify the path to the tagfile here.
-
-TAGFILES               =
-
-# When a file name is specified after GENERATE_TAGFILE, doxygen will create a
-# tag file that is based on the input files it reads. See section "Linking to
-# external documentation" for more information about the usage of tag files.
-
-GENERATE_TAGFILE       =
-
-# If the ALLEXTERNALS tag is set to YES, all external class will be listed in
-# the class index. If set to NO, only the inherited external classes will be
-# listed.
-# The default value is: NO.
-
-ALLEXTERNALS           = NO
-
-# If the EXTERNAL_GROUPS tag is set to YES, all external groups will be listed
-# in the modules index. If set to NO, only the current project's groups will be
-# listed.
-# The default value is: YES.
-
-EXTERNAL_GROUPS        = YES
-
-# If the EXTERNAL_PAGES tag is set to YES, all external pages will be listed in
-# the related pages index. If set to NO, only the current project's pages will
-# be listed.
-# The default value is: YES.
-
-EXTERNAL_PAGES         = YES
-
-#---------------------------------------------------------------------------
-# Configuration options related to the dot tool
-#---------------------------------------------------------------------------
-
-# If the CLASS_DIAGRAMS tag is set to YES, doxygen will generate a class diagram
-# (in HTML and LaTeX) for classes with base or super classes. Setting the tag to
-# NO turns the diagrams off. Note that this option also works with HAVE_DOT
-# disabled, but it is recommended to install and use dot, since it yields more
-# powerful graphs.
-# The default value is: YES.
-
-CLASS_DIAGRAMS         = NO
-
-# You can include diagrams made with dia in doxygen documentation. Doxygen will
-# then run dia to produce the diagram and insert it in the documentation. The
-# DIA_PATH tag allows you to specify the directory where the dia binary resides.
-# If left empty dia is assumed to be found in the default search path.
-
-DIA_PATH               =
-
-# If set to YES the inheritance and collaboration graphs will hide inheritance
-# and usage relations if the target is undocumented or is not a class.
-# The default value is: YES.
-
-HIDE_UNDOC_RELATIONS   = YES
-
-# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is
-# available from the path. This tool is part of Graphviz (see:
-# http://www.graphviz.org/), a graph visualization toolkit from AT&T and Lucent
-# Bell Labs. The other options in this section have no effect if this option is
-# set to NO
-# The default value is: NO.
-
-HAVE_DOT               = YES
-
-# The DOT_NUM_THREADS specifies the number of dot invocations doxygen is allowed
-# to run in parallel. When set to 0 doxygen will base this on the number of
-# processors available in the system. You can set it explicitly to a value
-# larger than 0 to get control over the balance between CPU load and processing
-# speed.
-# Minimum value: 0, maximum value: 32, default value: 0.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-DOT_NUM_THREADS        = 0
-
-# When you want a differently looking font in the dot files that doxygen
-# generates you can specify the font name using DOT_FONTNAME. You need to make
-# sure dot is able to find the font, which can be done by putting it in a
-# standard location or by setting the DOTFONTPATH environment variable or by
-# setting DOT_FONTPATH to the directory containing the font.
-# The default value is: Helvetica.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-DOT_FONTNAME           = Helvetica
-
-# The DOT_FONTSIZE tag can be used to set the size (in points) of the font of
-# dot graphs.
-# Minimum value: 4, maximum value: 24, default value: 10.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-DOT_FONTSIZE           = 10
-
-# By default doxygen will tell dot to use the default font as specified with
-# DOT_FONTNAME. If you specify a different font using DOT_FONTNAME you can set
-# the path where dot can find it using this tag.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-DOT_FONTPATH           =
-
-# If the CLASS_GRAPH tag is set to YES then doxygen will generate a graph for
-# each documented class showing the direct and indirect inheritance relations.
-# Setting this tag to YES will force the CLASS_DIAGRAMS tag to NO.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-CLASS_GRAPH            = YES
-
-# If the COLLABORATION_GRAPH tag is set to YES then doxygen will generate a
-# graph for each documented class showing the direct and indirect implementation
-# dependencies (inheritance, containment, and class references variables) of the
-# class with other documented classes.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-COLLABORATION_GRAPH    = YES
-
-# If the GROUP_GRAPHS tag is set to YES then doxygen will generate a graph for
-# groups, showing the direct groups dependencies.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-GROUP_GRAPHS           = YES
-
-# If the UML_LOOK tag is set to YES, doxygen will generate inheritance and
-# collaboration diagrams in a style similar to the OMG's Unified Modeling
-# Language.
-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-UML_LOOK               = NO
-
-# If the UML_LOOK tag is enabled, the fields and methods are shown inside the
-# class node. If there are many fields or methods and many nodes the graph may
-# become too big to be useful. The UML_LIMIT_NUM_FIELDS threshold limits the
-# number of items for each type to make the size more manageable. Set this to 0
-# for no limit. Note that the threshold may be exceeded by 50% before the limit
-# is enforced. So when you set the threshold to 10, up to 15 fields may appear,
-# but if the number exceeds 15, the total amount of fields shown is limited to
-# 10.
-# Minimum value: 0, maximum value: 100, default value: 10.
-# This tag requires that the tag UML_LOOK is set to YES.
-
-UML_LIMIT_NUM_FIELDS   = 10
-
-# If the DOT_UML_DETAILS tag is set to NO, doxygen will show attributes and
-# methods without types and arguments in the UML graphs. If the DOT_UML_DETAILS
-# tag is set to YES, doxygen will add type and arguments for attributes and
-# methods in the UML graphs. If the DOT_UML_DETAILS tag is set to NONE, doxygen
-# will not generate fields with class member information in the UML graphs. The
-# class diagrams will look similar to the default class diagrams but using UML
-# notation for the relationships.
-# Possible values are: NO, YES and NONE.
-# The default value is: NO.
-# This tag requires that the tag UML_LOOK is set to YES.
-
-DOT_UML_DETAILS        = NO
-
-# The DOT_WRAP_THRESHOLD tag can be used to set the maximum number of characters
-# to display on a single line. If the actual line length exceeds this threshold
-# significantly it will wrapped across multiple lines. Some heuristics are apply
-# to avoid ugly line breaks.
-# Minimum value: 0, maximum value: 1000, default value: 17.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-DOT_WRAP_THRESHOLD     = 17
-
-# If the TEMPLATE_RELATIONS tag is set to YES then the inheritance and
-# collaboration graphs will show the relations between templates and their
-# instances.
-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-TEMPLATE_RELATIONS     = NO
-
-# If the INCLUDE_GRAPH, ENABLE_PREPROCESSING and SEARCH_INCLUDES tags are set to
-# YES then doxygen will generate a graph for each documented file showing the
-# direct and indirect include dependencies of the file with other documented
-# files.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-INCLUDE_GRAPH          = YES
-
-# If the INCLUDED_BY_GRAPH, ENABLE_PREPROCESSING and SEARCH_INCLUDES tags are
-# set to YES then doxygen will generate a graph for each documented file showing
-# the direct and indirect include dependencies of the file with other documented
-# files.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-INCLUDED_BY_GRAPH      = YES
-
-# If the CALL_GRAPH tag is set to YES then doxygen will generate a call
-# dependency graph for every global function or class method.
-#
-# Note that enabling this option will significantly increase the time of a run.
-# So in most cases it will be better to enable call graphs for selected
-# functions only using the \callgraph command. Disabling a call graph can be
-# accomplished by means of the command \hidecallgraph.
-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-CALL_GRAPH             = YES
-
-# If the CALLER_GRAPH tag is set to YES then doxygen will generate a caller
-# dependency graph for every global function or class method.
-#
-# Note that enabling this option will significantly increase the time of a run.
-# So in most cases it will be better to enable caller graphs for selected
-# functions only using the \callergraph command. Disabling a caller graph can be
-# accomplished by means of the command \hidecallergraph.
-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-CALLER_GRAPH           = YES
-
-# If the GRAPHICAL_HIERARCHY tag is set to YES then doxygen will graphical
-# hierarchy of all classes instead of a textual one.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-GRAPHICAL_HIERARCHY    = YES
-
-# If the DIRECTORY_GRAPH tag is set to YES then doxygen will show the
-# dependencies a directory has on other directories in a graphical way. The
-# dependency relations are determined by the #include relations between the
-# files in the directories.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-DIRECTORY_GRAPH        = YES
-
-# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images
-# generated by dot. For an explanation of the image formats see the section
-# output formats in the documentation of the dot tool (Graphviz (see:
-# http://www.graphviz.org/)).
-# Note: If you choose svg you need to set HTML_FILE_EXTENSION to xhtml in order
-# to make the SVG files visible in IE 9+ (other browsers do not have this
-# requirement).
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-# png:gdiplus:gdiplus.
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-# This tag requires that the tag HAVE_DOT is set to YES.
-
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-
-# If DOT_IMAGE_FORMAT is set to svg, then this option can be set to YES to
-# enable generation of interactive SVG images that allow zooming and panning.
-#
-# Note that this requires a modern browser other than Internet Explorer. Tested
-# and working are Firefox, Chrome, Safari, and Opera.
-# Note: For IE 9+ you need to set HTML_FILE_EXTENSION to xhtml in order to make
-# the SVG files visible. Older versions of IE do not have SVG support.
-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-INTERACTIVE_SVG        = NO
-
-# The DOT_PATH tag can be used to specify the path where the dot tool can be
-# found. If left blank, it is assumed the dot tool can be found in the path.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-DOT_PATH               =
-
-# The DOTFILE_DIRS tag can be used to specify one or more directories that
-# contain dot files that are included in the documentation (see the \dotfile
-# command).
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-DOTFILE_DIRS           =
-
-# The MSCFILE_DIRS tag can be used to specify one or more directories that
-# contain msc files that are included in the documentation (see the \mscfile
-# command).
-
-MSCFILE_DIRS           =
-
-# The DIAFILE_DIRS tag can be used to specify one or more directories that
-# contain dia files that are included in the documentation (see the \diafile
-# command).
-
-DIAFILE_DIRS           =
-
-# When using plantuml, the PLANTUML_JAR_PATH tag should be used to specify the
-# path where java can find the plantuml.jar file. If left blank, it is assumed
-# PlantUML is not used or called during a preprocessing step. Doxygen will
-# generate a warning when it encounters a \startuml command in this case and
-# will not generate output for the diagram.
-
-PLANTUML_JAR_PATH      =
-
-# When using plantuml, the PLANTUML_CFG_FILE tag can be used to specify a
-# configuration file for plantuml.
-
-PLANTUML_CFG_FILE      =
-
-# When using plantuml, the specified paths are searched for files specified by
-# the !include statement in a plantuml block.
-
-PLANTUML_INCLUDE_PATH  =
-
-# The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of nodes
-# that will be shown in the graph. If the number of nodes in a graph becomes
-# larger than this value, doxygen will truncate the graph, which is visualized
-# by representing a node as a red box. Note that doxygen if the number of direct
-# children of the root node in a graph is already larger than
-# DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note that
-# the size of a graph can be further restricted by MAX_DOT_GRAPH_DEPTH.
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-
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-
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-# generated by dot. A depth value of 3 means that only nodes reachable from the
-# root by following a path via at most 3 edges will be shown. Nodes that lay
-# further from the root node will be omitted. Note that setting this option to 1
-# or 2 may greatly reduce the computation time needed for large code bases. Also
-# note that the size of a graph can be further restricted by
-# DOT_GRAPH_MAX_NODES. Using a depth of 0 means no depth restriction.
-# Minimum value: 0, maximum value: 1000, default value: 0.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-MAX_DOT_GRAPH_DEPTH    = 0
-
-# Set the DOT_TRANSPARENT tag to YES to generate images with a transparent
-# background. This is disabled by default, because dot on Windows does not seem
-# to support this out of the box.
-#
-# Warning: Depending on the platform used, enabling this option may lead to
-# badly anti-aliased labels on the edges of a graph (i.e. they become hard to
-# read).
-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-DOT_TRANSPARENT        = NO
-
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-# files in one run (i.e. multiple -o and -T options on the command line). This
-# makes dot run faster, but since only newer versions of dot (>1.8.10) support
-# this, this feature is disabled by default.
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-
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-# explaining the meaning of the various boxes and arrows in the dot generated
-# graphs.
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-# plantuml temporary files.
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-DOT_CLEANUP            = YES
diff --git a/docs/Input_Scripts.md b/docs/Input_Scripts.md
new file mode 100644
index 000000000..305ac554f
--- /dev/null
+++ b/docs/Input_Scripts.md
@@ -0,0 +1,95 @@
+# Input Scripts
+
+In the following the expected schemes of the input scripts is described.
+Therefore, each section of the input script gets its own chapter. All sections
+should return a `list` as results, which are concatenated to one setup list at
+the end of the file. All values must have the same name in order to get parsed
+by POET.
+
+## Grid initialization
+
+| name           | type           | description                                                           |
+|----------------|----------------|-----------------------------------------------------------------------|
+| `n_cells`      | Numeric Vector | Number of cells in each direction                                     |
+| `s_cells`      | Numeric Vector | Spatial resolution of grid in each direction                          |
+| `type`         | String         | Type of initialization, can be set to *scratch*, *phreeqc* or *rds*   |
+| `init_cell`    | Data Frame     | Containing all exactly one value per species to initialize the field. |
+| `props`        | String Vector  | Names of all species                                                  |
+| `database`     | String         | Path to Phreeqc database                                              |
+| `input_script` | String         | Path to Phreeqc initial script                                        |
+
+## Diffusion parameters
+
+| name           | type                 | description                               |
+|----------------|----------------------|-------------------------------------------|
+| `init`         | Named Numeric Vector | Initial state for each diffused species   |
+| `vecinj`       | Data Frame           | Defining all boundary conditions row wise |
+| `vecinj_inner` | List of Triples      | Inner boundaries                          |
+| `vecinj_index` | List of 4 elements   | Ghost nodes boundary conditions           |
+| `alpha`        | Named Numeric Vector | Constant alpha for each species           |
+
+### Remark on boundary conditions
+
+Each boundary condition should be defined in `vecinj` as a data frame, where one
+row holds one boundary condition.
+
+To define inner (constant) boundary conditions, use a list of triples in
+`vecinj_inner`, where each triples is defined by $(i,x,y)$. $i$ is defining the
+boundary condition, referencing to the row in `vecinj`. $x$ and $y$ coordinates
+then defining the position inside the grid. 
+
+Ghost nodes are set by `vecinj_index` which is a list containing boundaries for
+each celestial direction (**important**: named by `N, E, S, W`). Each direction
+is a numeric vector, also representing a row index of the `vecinj` data frame
+for each ghost node, starting at the left-most and upper cell respectively. By
+setting the boundary condition to $0$, the ghost node is set as closed boundary.
+
+#### Example
+
+Suppose you have a `vecinj` data frame defining 2 boundary conditions and a grid
+consisting of $10 \times 10$ grid cells. Grid cell $(1,1)$ should be set to the
+first boundary condition and $(5,6)$ to the second. Also, all boundary
+conditions for the ghost nodes should be closed. Except the southern boundary,
+which should be set to the first boundary condition injection. The following
+setup describes how to setup your initial script, where `n` and `m` are the
+grids cell count for each direction ($n = m = 10$):
+
+```R
+vecinj_inner <- list (
+  l1 = c(1, 1, 1),
+  l2 = c(2, 5, 6)
+)
+
+vecinj_index <- list(
+  "N" = rep(0, n),
+  "E" = rep(0, m),
+  "S" = rep(1, n),
+  "W" = rep(0, m)
+)
+```
+
+## Chemistry parameters
+
+| name           | type   | description                       |
+|----------------|--------|-----------------------------------|
+| `database`     | String | Path to the Phreeqc database      |
+| `input_script` | String | Path the the Phreeqc input script |
+
+## Final setup
+
+| name           | type           | description                                                |
+|----------------|----------------|------------------------------------------------------------|
+| `grid`         | List           | Grid parameter list                                        |
+| `diffusion`    | List           | Diffusion parameter list                                   |
+| `chemistry`    | List           | Chemistry parameter list                                   |
+| `iterations`   | Numeric Value  | Count of iterations                                        |
+| `timesteps`    | Numeric Vector | $\Delta t$ to use for specific iteration                   |
+| `store_result` | Boolean        | Indicates if results should be stored                      |
+| `out_save`     | Numeric Vector | *optional:* At which iteration the states should be stored |
+
+### DHT setup
+
+| name            | type           | description                                                                     |
+|-----------------|----------------|---------------------------------------------------------------------------------|
+| `signif_vector` | Numeric Vector | Indicates significant digits to use for DHT rounding. Order of `props` vector.  |
+| `prop_type`     | String Vector  | Set type of species for rounding, can be left blank or set to *act* or *ignore* |
diff --git a/docs/Output.md b/docs/Output.md
index 05b3fa284..4044c84a6 100644
--- a/docs/Output.md
+++ b/docs/Output.md
@@ -46,11 +46,13 @@ and possible to read out within a R runtime with
 If running parallel there are also measured timings which are subsets of
 *simtime\_​chemistry*.
 
-| Value                      | Description                                        |
-|----------------------------|----------------------------------------------------|
-| simtime\_workers           | time spent in send/​recv loop of master             |
-| simtime\_chemistry\_master | sequential part of master chemistry                |
-| phreeqc                    | measured time of each worker in PHREEQC subroutine |
+| Value                 | Description                                               |
+|-----------------------|-----------------------------------------------------------|
+| chemistry\_loop       | time spent in send/​recv loop of master                    |
+| chemistry\_sequential | sequential part of master chemistry                       |
+| idle\_master          | idling time (waiting for any free worker) of the master   |
+| idle\_worker          | idling time (waiting for work from master) of the workers |
+| phreeqc\_time         | accumulated times for Phreeqc calls of every worker       |
 
 ### DHT usage {#DHT-usage}
 
diff --git a/ext/phreeqcrm b/ext/phreeqcrm
index cc5ef0ff3..f862889b6 160000
--- a/ext/phreeqcrm
+++ b/ext/phreeqcrm
@@ -1 +1 @@
-Subproject commit cc5ef0ff37233d24108a793a74abe649dcae54b7
+Subproject commit f862889b693507458d450c6319abe5e1dce030f7
diff --git a/include/poet/ChemSimPar.hpp b/include/poet/ChemSimPar.hpp
deleted file mode 100644
index 7b4d450a9..000000000
--- a/include/poet/ChemSimPar.hpp
+++ /dev/null
@@ -1,273 +0,0 @@
-/*
-** Copyright (C) 2018-2021 Alexander Lindemann, Max Luebke (University of
-** Potsdam)
-**
-** Copyright (C) 2018-2022 Marco De Lucia, Max Luebke (GFZ Potsdam)
-**
-** POET is free software; you can redistribute it and/or modify it under the
-** terms of the GNU General Public License as published by the Free Software
-** Foundation; either version 2 of the License, or (at your option) any later
-** version.
-**
-** POET is distributed in the hope that it will be useful, but WITHOUT ANY
-** WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
-** A PARTICULAR PURPOSE. See the GNU General Public License for more details.
-**
-** You should have received a copy of the GNU General Public License along with
-** this program; if not, write to the Free Software Foundation, Inc., 51
-** Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
-*/
-
-#ifndef CHEMSIMPAR_H
-#define CHEMSIMPAR_H
-
-#include "ChemSimSeq.hpp"
-#include "DHT_Wrapper.hpp"
-#include "Grid.hpp"
-#include "RInside.h"
-#include "SimParams.hpp"
-#include "poet/PhreeqcWrapper.hpp"
-
-#include <array>
-#include <cstdint>
-#include <mpi.h>
-#include <string>
-#include <vector>
-
-/** Number of data elements that are kept free at each work package */
-#define BUFFER_OFFSET 5
-
-/** Message tag indicating work */
-#define TAG_WORK 42
-/** Message tag indicating to finish loop */
-#define TAG_FINISH 43
-/** Message tag indicating timing profiling */
-#define TAG_TIMING 44
-/** Message tag indicating collecting DHT performance */
-#define TAG_DHT_PERF 45
-/** Message tag indicating simulation reached the end of an itertation */
-#define TAG_DHT_ITER 47
-
-namespace poet {
-
-/**
- * @brief Class providing execution of master chemistry
- *
- * Providing member functions to run an iteration and to end a simulation. Also
- * a loop to send and recv pkgs from workers is implemented.
- *
- */
-class ChemMaster : public BaseChemModule {
-public:
-  /**
-   * @brief Construct a new ChemMaster object
-   *
-   * The following steps are executed to create a new object of ChemMaster:
-   * -# all needed simulation parameters are extracted
-   * -# memory is allocated
-   * -# distribution of work packages is calculated
-   *
-   * @param params Simulation parameters as SimParams object
-   * @param R_ R runtime
-   * @param grid_ Grid object
-   */
-  ChemMaster(SimParams &params, RInside &R_, Grid &grid_);
-
-  /**
-   * @brief Destroy the ChemMaster object
-   *
-   * By freeing ChemMaster all buffers allocated in the Constructor are freed.
-   *
-   */
-  ~ChemMaster();
-
-  /**
-   * @brief Run iteration of simulation in parallel mode
-   *
-   * To run the chemistry simulation parallel following steps are done:
-   *
-   * -# 'Shuffle' the grid by previously calculated distribution of work
-   * packages. Convert R grid to C memory area.
-   * -# Start the send/recv loop.
-   * Detailed description in sendPkgs respectively in recvPkgs.
-   * -# 'Unshuffle'
-   * the grid and convert C memory area to R grid.
-   * -# Run 'master_chemistry'
-   *
-   * The main tasks are instrumented with time measurements.
-   *
-   */
-  void Simulate(double dt);
-
-  /**
-   * @brief End chemistry simulation.
-   *
-   * Notify the worker to finish their 'work'-loop. This is done by sending
-   * every worker an empty message with the tag TAG_FINISH. Now the master will
-   * receive measured times and DHT metrics from all worker one after another.
-   * Finally he will write all data to the R runtime and return this function.
-   *
-   */
-  void End();
-
-  /**
-   * @brief Get the send time
-   *
-   * Time spent in send loop.
-   *
-   * @return double sent time in seconds
-   */
-  double getSendTime();
-
-  /**
-   * @brief Get the recv time
-   *
-   * Time spent in recv loop.
-   *
-   * @return double recv time in seconds
-   */
-  double getRecvTime();
-
-  /**
-   * @brief Get the idle time
-   *
-   * Time master was idling in MPI_Probe of recv loop.
-   *
-   * @return double idle time in seconds
-   */
-  double getIdleTime();
-
-  /**
-   * @brief Get the Worker time
-   *
-   * Time spent in whole send/recv loop.
-   *
-   * @return double worker time in seconds
-   */
-  double getWorkerTime();
-
-  /**
-   * @brief Get the ChemMaster time
-   *
-   * Time spent in 'master_chemistry' R function.
-   *
-   * @return double ChemMaster time in seconds
-   */
-  double getChemMasterTime();
-
-  /**
-   * @brief Get the sequential time
-   *
-   * Time master executed code which must be run sequential.
-   *
-   * @return double seqntial time in seconds.
-   */
-  double getSeqTime();
-
-private:
-  void printProgressbar(int count_pkgs, int n_wp, int barWidth = 70);
-  inline void sendPkgs(int &pkg_to_send, int &count_pkgs, int &free_workers,
-                       double *&work_pointer, const double &dt,
-                       const uint32_t iteration);
-  inline void recvPkgs(int &pkg_to_recv, bool to_send, int &free_workers);
-  void shuffleField(const std::vector<double> &in_field, uint32_t size_per_prop,
-                    uint32_t prop_count, double *out_buffer);
-  void unshuffleField(const double *in_buffer, uint32_t size_per_prop,
-                      uint32_t prop_count, std::vector<double> &out_field);
-
-  uint32_t wp_size;
-  bool dht_enabled;
-
-  double send_t = 0.f;
-  double recv_t = 0.f;
-  double master_idle = 0.f;
-  double worker_t = 0.f;
-  double chem_master = 0.f;
-  double seq_t = 0.f;
-
-  typedef struct {
-    char has_work;
-    double *send_addr;
-  } worker_struct;
-
-  worker_struct *workerlist;
-  double *send_buffer;
-  double *mpi_buffer;
-  std::vector<uint32_t> wp_sizes_vector;
-  poet::StateMemory *state;
-};
-
-/**
- * @brief Class providing execution of worker chemistry
- *
- * Providing mainly a function to loop and wait for messages from the master.
- *
- */
-class ChemWorker : public BaseChemModule {
-public:
-  /**
-   * @brief Construct a new ChemWorker object
-   *
-   * The following steps are executed to create a new object of ChemWorker:
-   * -# all needed simulation parameters are extracted
-   * -# memory is allocated
-   * -# Preparetion to create a DHT
-   * -# and finally create a new DHT_Wrapper
-   *
-   * @param params Simulation parameters as SimParams object
-   * @param R_ R runtime
-   * @param grid_ Grid object
-   * @param dht_comm Communicator addressing all processes marked as worker
-   */
-  ChemWorker(SimParams &params, RInside &R_, Grid &grid_, MPI_Comm dht_comm);
-
-  void InitModule(poet::ChemistryParams &chem_params);
-  /**
-   * @brief Destroy the ChemWorker object
-   *
-   * Therefore all buffers are freed and the DHT_Wrapper object is destroyed.
-   *
-   */
-  ~ChemWorker();
-
-  /**
-   * @brief Start the 'work' loop
-   *
-   * Loop in an endless loop. At the beginning probe for a message from the
-   * master process. If there is a receivable message evaluate the message tag.
-   *
-   */
-  void loop();
-
-private:
-  void doWork(MPI_Status &probe_status);
-  void postIter();
-  void finishWork();
-  void writeFile();
-  void readFile();
-
-  uint32_t wp_size;
-  uint32_t dht_size_per_process;
-  uint32_t iteration = 0;
-
-  bool dht_enabled;
-  bool dt_differ;
-  int dht_snaps;
-  std::string dht_file;
-  std::vector<bool> dht_flags;
-  double *mpi_buffer_results;
-  DHT_Wrapper *dht;
-
-  std::array<double, 3> timing;
-  double idle_t = 0.f;
-  uint32_t phreeqc_count = 0;
-
-  double *mpi_buffer;
-
-  uint32_t ncomps;
-  std::string out_dir;
-
-  PhreeqcWrapper *phreeqc_rm = std::nullptr_t();
-};
-} // namespace poet
-#endif // CHEMSIMPAR_H
diff --git a/include/poet/ChemSimSeq.hpp b/include/poet/ChemSimSeq.hpp
deleted file mode 100644
index a6f14e35f..000000000
--- a/include/poet/ChemSimSeq.hpp
+++ /dev/null
@@ -1,131 +0,0 @@
-/*
-** Copyright (C) 2018-2021 Alexander Lindemann, Max Luebke (University of
-** Potsdam)
-**
-** Copyright (C) 2018-2022 Marco De Lucia, Max Luebke (GFZ Potsdam)
-**
-** POET is free software; you can redistribute it and/or modify it under the
-** terms of the GNU General Public License as published by the Free Software
-** Foundation; either version 2 of the License, or (at your option) any later
-** version.
-**
-** POET is distributed in the hope that it will be useful, but WITHOUT ANY
-** WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
-** A PARTICULAR PURPOSE. See the GNU General Public License for more details.
-**
-** You should have received a copy of the GNU General Public License along with
-** this program; if not, write to the Free Software Foundation, Inc., 51
-** Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
-*/
-
-#ifndef CHEMSIMSEQ_H
-#define CHEMSIMSEQ_H
-
-#include "DHT_Wrapper.hpp"
-#include "Grid.hpp"
-#include "PhreeqcWrapper.hpp"
-#include "RInside.h"
-#include "SimParams.hpp"
-#include <bits/stdint-uintn.h>
-#include <cstddef>
-#include <cstdint>
-#include <mpi.h>
-
-#include <string>
-#include <vector>
-
-/** Number of data elements that are kept free at each work package */
-#define BUFFER_OFFSET 5
-
-/** Message tag indicating work */
-#define TAG_WORK 42
-/** Message tag indicating to finish loop */
-#define TAG_FINISH 43
-/** Message tag indicating timing profiling */
-#define TAG_TIMING 44
-/** Message tag indicating collecting DHT performance */
-#define TAG_DHT_PERF 45
-/** Message tag indicating simulation reached the end of an itertation */
-#define TAG_DHT_ITER 47
-
-namespace poet {
-/**
- * @brief Base class of the chemical simulation
- *
- * Providing member functions to run an iteration and to end a simulation. Also
- * containing basic parameters for simulation.
- *
- */
-class BaseChemModule {
-public:
-  BaseChemModule(SimParams &params, RInside &R_, Grid &grid_);
-
-  virtual void InitModule(poet::ChemistryParams &chem_params){};
-
-  static constexpr const char *CHEMISTRY_MODULE_NAME = "state_c";
-
-protected:
-  int world_rank;
-  int world_size;
-  RInside &R;
-
-  Grid &grid;
-  double chem_t = 0.f;
-  double current_sim_time = 0;
-
-  uint32_t n_cells_per_prop;
-  std::vector<std::string> prop_names;
-};
-
-class ChemSeq : public BaseChemModule {
-
-public:
-  /**
-   * @brief Construct a new ChemSim object
-   *
-   * Creating a new instance of class ChemSim will just extract simulation
-   * parameters from SimParams object.
-   *
-   * @param params SimParams object
-   * @param R_ R runtime
-   * @param grid_ Initialized grid
-   */
-  ChemSeq(SimParams &params, RInside &R_, Grid &grid_);
-
-  ~ChemSeq();
-
-  void InitModule(poet::ChemistryParams &chem_params);
-  /**
-   * @brief Run iteration of simulation in sequential mode
-   *
-   * This will call the correspondending R function slave_chemistry, followed by
-   * the execution of master_chemistry.
-   *
-   * @todo change function name. Maybe 'slave' to 'seq'.
-   *
-   */
-  void Simulate(double dt);
-
-  /**
-   * @brief End simulation
-   *
-   * End the simulation by distribute the measured runtime of simulation to the
-   * R runtime.
-   *
-   */
-  void End();
-
-  /**
-   * @brief Get the Chemistry Time
-   *
-   * @return double Runtime of sequential chemistry simulation in seconds
-   */
-  double getChemistryTime();
-
-private:
-  poet::StateMemory *state;
-  PhreeqcWrapper *phreeqc_rm = std::nullptr_t();
-};
-
-} // namespace poet
-#endif // CHEMSIMSEQ_H
diff --git a/include/poet/ChemistryModule.hpp b/include/poet/ChemistryModule.hpp
new file mode 100644
index 000000000..bab677850
--- /dev/null
+++ b/include/poet/ChemistryModule.hpp
@@ -0,0 +1,413 @@
+#ifndef CHEMISTRYMODULE_H_
+#define CHEMISTRYMODULE_H_
+
+#include "IrmResult.h"
+#include "PhreeqcRM.h"
+#include "poet/DHT_Wrapper.hpp"
+
+#include <cstddef>
+#include <cstdint>
+#include <mpi.h>
+#include <string>
+#include <unordered_map>
+#include <vector>
+
+namespace poet {
+/**
+ * \brief Wrapper around PhreeqcRM to provide POET specific parallelization with
+ * easy access.
+ */
+class ChemistryModule : public PhreeqcRM {
+public:
+#ifdef POET_USE_PRM
+  /**
+   * Creates a new instance of Chemistry module with given grid cell count and
+   * using MPI communicator.
+   *
+   * Constructor is just a wrapper around PhreeqcRM's constructor, so just calls
+   * the base class constructor.
+   *
+   * \param nxyz Count of grid cells.
+   * \param communicator MPI communicator where work will be distributed.
+   */
+  ChemistryModule(uint32_t nxyz, MPI_Comm communicator)
+      : PhreeqcRM(nxyz, communicator), n_cells(nxyz){};
+#else
+  /**
+   * Creates a new instance of Chemistry module with given grid cell count, work
+   * package size and communicator.
+   *
+   * This constructor shall only be called by the master. To create workers, see
+   * ChemistryModule::createWorker .
+   *
+   * When the use of parallelization is intended, the nxyz value shall be set to
+   * 1 to save memory and only one node is needed for initialization.
+   *
+   * \param nxyz Count of grid cells to allocate and initialize for each
+   * process. For parellel use set to 1 at the master.
+   * \param wp_size Count of grid cells to fill each work package at maximum.
+   * \param communicator MPI communicator to distribute work in.
+   */
+  ChemistryModule(uint32_t nxyz, uint32_t wp_size, MPI_Comm communicator);
+
+  /**
+   * Deconstructor, which frees DHT data structure if used.
+   */
+  ~ChemistryModule();
+#endif
+
+  /**
+   * Parses the input script and extract information needed during runtime.
+   *
+   * **Only run by master**.
+   *
+   * Database must be loaded beforehand.
+   *
+   * \param input_script_path Path to input script to parse.
+   */
+  void RunInitFile(const std::string &input_script_path);
+
+  /**
+   * Run the chemical simulation with parameters set.
+   */
+  void RunCells();
+
+  /**
+   * Returns the chemical field.
+   */
+  auto GetField() const { return this->field; }
+  /**
+   * Returns all known species names, including not only aqueous species, but
+   * also equilibrium, exchange, surface and kinetic reactants.
+   */
+  auto GetPropNames() const { return this->prop_names; }
+
+  /**
+   * Return the accumulated runtime in seconds for chemical simulation.
+   */
+  auto GetChemistryTime() const { return this->chem_t; }
+
+#ifndef POET_USE_PRM
+
+  /**
+   * Create a new worker instance inside given MPI communicator.
+   *
+   * Wraps communication needed before instanciation can take place.
+   *
+   * \param communicator MPI communicator to distribute work in.
+   *
+   * \returns A worker instance with fixed work package size.
+   */
+  static ChemistryModule createWorker(MPI_Comm communicator);
+
+  /**
+   * Default work package size.
+   */
+  static constexpr uint32_t CHEM_DEFAULT_WP_SIZE = 5;
+
+  /**
+   * Intended to alias input parameters for grid initialization with a single
+   * value per species.
+   */
+  using SingleCMap = std::unordered_map<std::string, double>;
+
+  /**
+   * Intended to alias input parameters for grid initialization with mutlitple
+   * values per species.
+   */
+  using VectorCMap = std::unordered_map<std::string, std::vector<double>>;
+
+  /**
+   * Enumerating DHT file options
+   */
+  enum {
+      DHT_FILES_DISABLED = 0, //!< disabled file output
+      DHT_FILES_SIMEND,       //!< only output of snapshot after simulation
+      DHT_FILES_ITEREND       //!< output snapshots after each iteration
+  };
+
+  /**
+   * Initializes field with a "DataFrame" containing a single value for each
+   * species.
+   *
+   * Each species must have been previously found by
+   * ChemistryModule::RunInitFile.
+   *
+   * \exception std::domain_error Species name of map is not defined.
+   *
+   * \param n_cells Count of cells for each species.
+   * \param mapped_values Unordered map containing one double value for each
+   * specified species.
+   */
+  void InitializeField(uint32_t n_cells, const SingleCMap &mapped_values);
+
+  /**
+   * Initializes field with a "DataFrame" containing a vector of values for each
+   * species.
+   *
+   * Each species must have been previously found by
+   * ChemistryModule::RunInitFile.
+   *
+   * There is no check if vector length matches count of grid cells defined.
+   *
+   * \exception std::domain_error Species name of map is not defined.
+   *
+   * \param mapped_values Unordered map containing a vector of multiple values.
+   * Size of the vectors shall be the count of grid cells defined previously.
+   */
+  void InitializeField(const VectorCMap &mapped_values);
+
+  /**
+   * **Only called by workers!** Start the worker listening loop.
+   */
+  void WorkerLoop();
+
+  /**
+   * **Called by master** Advise the workers to break the loop.
+   */
+  void MasterLoopBreak();
+
+  /**
+   * **Master only** Enables DHT usage for the workers.
+   *
+   * If called multiple times enabling the DHT, the current state of DHT will be
+   * overwritten with a new instance of the DHT.
+   *
+   * \param enable Enables or disables the usage of the DHT.
+   * \param size_mb Size in megabyte to allocate for the DHT if enabled.
+   */
+  void SetDHTEnabled(bool enable, uint32_t size_mb);
+  /**
+   * **Master only** Set DHT snapshots to specific mode.
+   *
+   * \param type DHT snapshot mode.
+   * \param out_dir Path to output DHT snapshots.
+   */
+  void SetDHTSnaps(int type, const std::string &out_dir);
+  /**
+   * **Master only** Set the vector with significant digits to round before
+   * inserting into DHT.
+   *
+   * \param signif_vec Vector defining significant digit for each species. Order
+   * is defined by prop_type vector (ChemistryModule::GetPropNames).
+   */
+  void SetDHTSignifVector(std::vector<uint32_t> signif_vec);
+  /**
+   * **Master only** Set the DHT rounding type of each species. See
+   * DHT_PROP_TYPES enumemartion for explanation.
+   *
+   * \param proptype_vec Vector defining DHT prop type for each species.
+   */
+  void SetDHTPropTypeVector(std::vector<uint32_t> proptype_vec);
+  /**
+   * **Master only** Load the state of the DHT from given file.
+   *
+   * \param input_file File to load data from.
+   */
+  void ReadDHTFile(const std::string &input_file);
+
+  /**
+   * Overwrite the current field state by another field.
+   *
+   * There are no checks if new vector dimensions matches expected sizes etc.
+   *
+   * \param field New input field. Current field state of the instance will be
+   * overwritten.
+   */
+  void SetField(const std::vector<double> &field) { this->field = field; }
+
+  /**
+   * **Master only** Return count of grid cells.
+   */
+  auto GetNCells() const { return this->n_cells; }
+  /**
+   * **Master only** Return work package size.
+   */
+  auto GetWPSize() const { return this->wp_size; }
+  /**
+   * **Master only** Return the time in seconds the master spent waiting for any
+   * free worker.
+   */
+  auto GetMasterIdleTime() const { return this->idle_t; }
+  /**
+   * **Master only** Return the time in seconds the master spent in sequential
+   * part of the simulation, including times for shuffling/unshuffling field
+   * etc.
+   */
+  auto GetMasterSequentialTime() const { return this->seq_t; }
+  /**
+   * **Master only** Return the time in seconds the master spent in the
+   * send/receive loop.
+   */
+  auto GetMasterLoopTime() const { return this->send_recv_t; }
+
+  /**
+   * **Master only** Collect and return all accumulated timings recorded by
+   * workers to run Phreeqc simulation.
+   *
+   * \return Vector of all accumulated Phreeqc timings.
+   */
+  std::vector<double> GetWorkerPhreeqcTimings() const;
+  /**
+   * **Master only** Collect and return all accumulated timings recorded by
+   * workers to get values from the DHT.
+   *
+   * \return Vector of all accumulated DHT get times.
+   */
+  std::vector<double> GetWorkerDHTGetTimings() const;
+  /**
+   * **Master only** Collect and return all accumulated timings recorded by
+   * workers to write values to the DHT.
+   *
+   * \return Vector of all accumulated DHT fill times.
+   */
+  std::vector<double> GetWorkerDHTFillTimings() const;
+  /**
+   * **Master only** Collect and return all accumulated timings recorded by
+   * workers waiting for work packages from the master.
+   *
+   * \return Vector of all accumulated waiting times.
+   */
+  std::vector<double> GetWorkerIdleTimings() const;
+
+  /**
+   * **Master only** Collect and return DHT hits of all workers.
+   *
+   * \return Vector of all count of DHT hits.
+   */
+  std::vector<uint32_t> GetWorkerDHTHits() const;
+
+  /**
+   * **Master only** Collect and return DHT misses of all workers.
+   *
+   * \return Vector of all count of DHT misses.
+   */
+  std::vector<uint32_t> GetWorkerDHTMiss() const;
+
+  /**
+   * **Master only** Collect and return DHT evictions of all workers.
+   *
+   * \return Vector of all count of DHT evictions.
+   */
+  std::vector<uint32_t> GetWorkerDHTEvictions() const;
+#endif
+protected:
+#ifdef POET_USE_PRM
+  void PrmToPoetField(std::vector<double> &field);
+#else
+  enum {
+    CHEM_INIT,
+    CHEM_WP_SIZE,
+    CHEM_DHT_ENABLE,
+    CHEM_DHT_SIGNIF_VEC,
+    CHEM_DHT_PROP_TYPE_VEC,
+    CHEM_DHT_SNAPS,
+    CHEM_DHT_READ_FILE,
+    CHEM_WORK_LOOP,
+    CHEM_PERF,
+    CHEM_BREAK_MAIN_LOOP
+  };
+
+  enum { LOOP_WORK, LOOP_END };
+
+  enum {
+    WORKER_PHREEQC,
+    WORKER_DHT_GET,
+    WORKER_DHT_FILL,
+    WORKER_IDLE,
+    WORKER_DHT_HITS,
+    WORKER_DHT_MISS,
+    WORKER_DHT_EVICTIONS
+  };
+
+  struct worker_s {
+    double phreeqc_t = 0.;
+    double dht_get = 0.;
+    double dht_fill = 0.;
+    double idle_t = 0.;
+  };
+
+  struct worker_info_s {
+    char has_work = 0;
+    double *send_addr;
+  };
+
+  using worker_list_t = std::vector<struct worker_info_s>;
+  using workpointer_t = std::vector<double>::iterator;
+
+  void MasterRunParallel();
+  void MasterRunSequential();
+
+  void MasterSendPkgs(worker_list_t &w_list, workpointer_t &work_pointer,
+                      int &pkg_to_send, int &count_pkgs, int &free_workers,
+                      double dt, uint32_t iteration,
+                      const std::vector<uint32_t> &wp_sizes_vector);
+  void MasterRecvPkgs(worker_list_t &w_list, int &pkg_to_recv, bool to_send,
+                      int &free_workers);
+
+  std::vector<double> MasterGatherWorkerTimings(int type) const;
+  std::vector<uint32_t> MasterGatherWorkerMetrics(int type) const;
+
+  void WorkerProcessPkgs(struct worker_s &timings, uint32_t &iteration);
+
+  void WorkerDoWork(MPI_Status &probe_status, int double_count,
+                    struct worker_s &timings);
+  void WorkerPostIter(MPI_Status &prope_status, uint32_t iteration);
+  void WorkerPostSim(uint32_t iteration);
+
+  void WorkerWriteDHTDump(uint32_t iteration);
+  void WorkerReadDHTDump(const std::string &dht_input_file);
+
+  void WorkerPerfToMaster(int type, const struct worker_s &timings);
+  void WorkerMetricsToMaster(int type);
+
+  IRM_RESULT WorkerRunWorkPackage(std::vector<double> &vecWP,
+                                  std::vector<int32_t> &vecMapping,
+                                  double dSimTime, double dTimestep);
+
+  void GetWPFromInternals(std::vector<double> &vecWP, uint32_t wp_size);
+  void SetInternalsFromWP(const std::vector<double> &vecWP, uint32_t wp_size);
+
+  std::vector<uint32_t> CalculateWPSizesVector(uint32_t n_cells,
+                                               uint32_t wp_size) const;
+
+  int comm_size, comm_rank;
+  MPI_Comm group_comm;
+
+  bool is_sequential;
+  bool is_master;
+
+  uint32_t wp_size;
+  bool dht_enabled = false;
+  int dht_snaps_type = DHT_FILES_DISABLED;
+  std::string dht_file_out_dir;
+
+  poet::DHT_Wrapper *dht = std::nullptr_t();
+
+  static constexpr uint32_t BUFFER_OFFSET = 5;
+
+  inline void ChemBCast(void *buf, int count, MPI_Datatype datatype) const {
+    MPI_Bcast(buf, count, datatype, 0, this->group_comm);
+  }
+
+  inline void PropagateFunctionType(int &type) const {
+    ChemBCast(&type, 1, MPI_INT);
+  }
+  double simtime = 0.;
+  double idle_t = 0.;
+  double seq_t = 0.;
+  double send_recv_t = 0.;
+#endif
+
+  double chem_t = 0.;
+
+  uint32_t n_cells = 0;
+  uint32_t prop_count = 0;
+  std::vector<std::string> prop_names;
+  std::vector<double> field;
+  std::vector<uint32_t> speciesPerModule;
+  static constexpr uint32_t MODULE_COUNT = 5;
+};
+} // namespace poet
+
+#endif // CHEMISTRYMODULE_H_
diff --git a/include/poet/DHT_Types.hpp b/include/poet/DHT_Types.hpp
new file mode 100644
index 000000000..3a57a4dc1
--- /dev/null
+++ b/include/poet/DHT_Types.hpp
@@ -0,0 +1,8 @@
+#ifndef DHT_TYPES_H_
+#define DHT_TYPES_H_
+
+namespace poet {
+enum DHT_PROP_TYPES { DHT_TYPE_DEFAULT, DHT_TYPE_ACT, DHT_TYPE_IGNORE };
+}
+
+#endif // DHT_TYPES_H_
diff --git a/include/poet/DHT_Wrapper.hpp b/include/poet/DHT_Wrapper.hpp
index 469a6e60b..081a23cb8 100644
--- a/include/poet/DHT_Wrapper.hpp
+++ b/include/poet/DHT_Wrapper.hpp
@@ -21,8 +21,6 @@
 #ifndef DHT_WRAPPER_H
 #define DHT_WRAPPER_H
 
-#include "SimParams.hpp"
-
 #include <cstdint>
 #include <string>
 #include <vector>
@@ -46,7 +44,7 @@ using DHT_ResultObject = struct DHTResobj {
   std::vector<std::vector<double>> results;
   std::vector<bool> needPhreeqc;
 
-  void ResultsToMapping(std::vector<int32_t>  &curr_mapping);
+  void ResultsToMapping(std::vector<int32_t> &curr_mapping);
   void ResultsToWP(std::vector<double> &curr_wp);
 };
 
@@ -79,15 +77,14 @@ public:
    * calling DHT_create with all given parameters. Also the fuzzing buffer will
    * be allocated and all needed parameters extracted from simparams struct.
    *
-   * @param params Simulation parameter object
    * @param dht_comm Communicator which addresses all participating DHT
    * processes
    * @param buckets_per_process Count of buckets to allocate for each process
    * @param key_count Count of key entries
    * @param data_count Count of data entries
    */
-  DHT_Wrapper(const poet::SimParams &params, MPI_Comm dht_comm,
-              uint32_t dht_size, uint32_t key_count, uint32_t data_count);
+  DHT_Wrapper(MPI_Comm dht_comm, uint32_t dht_size, uint32_t key_count,
+              uint32_t data_count);
   /**
    * @brief Destroy the dht wrapper object
    *
@@ -173,138 +170,43 @@ public:
    *
    * @return uint64_t Count of hits
    */
-  uint64_t getHits();
+  auto getHits() { return this->dht_hits; };
 
   /**
    * @brief Get the Misses object
    *
    * @return uint64_t Count of read misses
    */
-  uint64_t getMisses();
+  auto getMisses() { return this->dht_miss; };
 
   /**
    * @brief Get the Evictions object
    *
    * @return uint64_t Count of evictions
    */
-  uint64_t getEvictions();
+  auto getEvictions() { return this->dht_evictions; };
+
+  void SetSignifVector(std::vector<uint32_t> signif_vec);
+  void SetPropTypeVector(std::vector<uint32_t> prop_type_vec);
 
 private:
   uint32_t key_count;
   uint32_t data_count;
 
-  /**
-   * @brief Transform given workpackage into DHT key
-   *
-   * A given workpackage will be transformed into a DHT key by rounding each
-   * value of a workpackage to a given significant digit. Three different types
-   * of variables 'act', 'logact' and 'ignore' are used. Those types are given
-   * via the dht_signif_vector.
-   *
-   * If a variable is defined as 'act', dht_log is true and non-negative, the
-   * logarithm with base 10 will be applied. After that the value is negated. In
-   * case the value is 0 the fuzzing_buffer is also set to 0 at this position.
-   * If the value is negative a correspondending warning will be printed to
-   * stderr and the fuzzing buffer will be set to 0 at this index.
-   *
-   * If a variable is defined as 'logact' the value will be cut after the
-   * significant digit.
-   *
-   * If a variable ist defined as 'ignore' the fuzzing_buffer will be set to 0
-   * at the index of the variable.
-   *
-   * If dt_differ is true the current time step of the simulation will be set at
-   * the end of the fuzzing_buffer.
-   *
-   * @param var_count Count of variables for the current work package
-   * @param key Pointer to work package handled as the key
-   * @param dt Current time step of the simulation
-   */
-  std::vector<DHT_Keyelement> fuzzForDHT(int var_count, void *key, double dt);
-
-  /**
-   * @brief DHT handle
-   *
-   * Stores information about the DHT. Will be used as a handle for each DHT
-   * library call.
-   *
-   */
   DHT *dht_object;
 
-  /**
-   * @brief Count of hits
-   *
-   * The counter will be incremented if a previously simulated workpackage can
-   * be retrieved with a given key.
-   *
-   */
-  uint64_t dht_hits = 0;
+  std::vector<DHT_Keyelement> fuzzForDHT(int var_count, void *key, double dt);
 
-  /**
-   * @brief Count of read misses
-   *
-   * The counter will be incremented if a given key doesn't retrieve a value
-   * from the DHT.
-   *
-   */
-  uint64_t dht_miss = 0;
+  uint32_t dht_hits = 0;
+  uint32_t dht_miss = 0;
+  uint32_t dht_evictions = 0;
 
-  /**
-   * @brief Count of evictions
-   *
-   * If a value in the DHT must be evicted because of lack of space/reaching the
-   * last index etc., this counter will be incremented.
-   *
-   */
-  uint64_t dht_evictions = 0;
+  std::vector<uint32_t> dht_signif_vector;
+  std::vector<uint32_t> dht_prop_type_vector;
 
-  /**
-   * @brief Rounded work package values
-   *
-   * Stores rounded work package values and serves as the DHT key pointer.
-   *
-   */
-  double *fuzzing_buffer;
-
-  /**
-   * @brief Indicates change in time step during simulation
-   *
-   * If set to true, the time step of simulation will differ between iterations,
-   * so the current time step must be stored inside the DHT key. Otherwise wrong
-   * values would be obtained.
-   *
-   * If set to false the time step doesn't need to be stored in the DHT key.
-   *
-   */
-  bool dt_differ;
-
-  /**
-   * @brief Logarithm before rounding
-   *
-   * Indicates if the logarithm with base 10 will be applied to a variable
-   * before rounding.
-   *
-   * Defaults to true.
-   *
-   */
-  bool dht_log;
-
-  /**
-   * @brief Significant digits for each variable
-   *
-   * Stores the rounding/significant digits for each variable of the work
-   * package.
-   *
-   */
-  std::vector<int> dht_signif_vector;
-
-  /**
-   * @brief Type of each variable
-   *
-   * Defines the type of each variable of the work package.
-   *
-   */
-  std::vector<std::string> dht_prop_type_vector;
+  static constexpr int DHT_KEY_SIGNIF_DEFAULT = 5;
+  static constexpr int DHT_KEY_SIGNIF_TOTALS = 12;
+  static constexpr int DHT_KEY_SIGNIF_CHARGE = 3;
 };
 } // namespace poet
 
diff --git a/include/poet/DiffusionModule.hpp b/include/poet/DiffusionModule.hpp
index ce486b9e2..52d0199d0 100644
--- a/include/poet/DiffusionModule.hpp
+++ b/include/poet/DiffusionModule.hpp
@@ -39,7 +39,7 @@ namespace poet {
  *
  */
 
-constexpr const char *DIFFUSION_MODULE_NAME = "state_t";
+constexpr const char *DIFFUSION_MODULE_NAME = "state_T";
 
 class DiffusionModule {
 public:
diff --git a/include/poet/Grid.hpp b/include/poet/Grid.hpp
index 852220919..2ea2068b9 100644
--- a/include/poet/Grid.hpp
+++ b/include/poet/Grid.hpp
@@ -22,6 +22,7 @@
 #define GRID_H
 
 #include "poet/SimParams.hpp"
+#include <RInside.h>
 #include <Rcpp.h>
 #include <array>
 #include <cstddef>
@@ -97,6 +98,8 @@ public:
                         std::string module_name = poet::GRID_MODULE_NAME) const
       -> std::vector<double>;
 
+  void WriteFieldsToR(RInside &R);
+
 private:
   std::vector<FlowInputOutputInfo> flow_vec;
 
diff --git a/include/poet/PhreeqcWrapper.hpp b/include/poet/PhreeqcWrapper.hpp
deleted file mode 100644
index 4a2d7aa27..000000000
--- a/include/poet/PhreeqcWrapper.hpp
+++ /dev/null
@@ -1,50 +0,0 @@
-#ifndef PHREEQCWRAPPER_H_
-#define PHREEQCWRAPPER_H_
-
-#include "IrmResult.h"
-#include "poet/SimParams.hpp"
-#include <PhreeqcRM.h>
-#include <cstdint>
-#include <string>
-#include <vector>
-
-namespace poet {
-class PhreeqcWrapper : public PhreeqcRM {
-public:
-  PhreeqcWrapper(uint32_t inxyz);
-
-  void SetupAndLoadDB(const poet::ChemistryParams &chemPar);
-  void InitFromFile(const std::string &strInputFile);
-
-  auto GetSpeciesCount() -> uint32_t;
-  auto GetSpeciesCountByModule() -> const std::vector<uint32_t> &;
-  auto GetSpeciesNamesFull() -> const std::vector<std::string> &;
-
-  void SetInternalsFromWP(const std::vector<double> &vecWP,
-                          uint32_t iCurrWPSize);
-  void GetWPFromInternals(std::vector<double> &vecWP, uint32_t iCurrWPSize);
-
-  auto ReplaceTotalsByPotentials(const std::vector<double> &vecWP,
-                                 uint32_t iCurrWPSize) -> std::vector<double>;
-
-  IRM_RESULT RunWorkPackage(std::vector<double> &vecWP,
-                            std::vector<int32_t> &vecMapping, double dSimTime,
-                            double dTimestep);
-
-private:
-  void InitInternals();
-  inline void SetMappingForWP(uint32_t iCurrWPSize);
-
-  static constexpr int MODULE_COUNT = 5;
-  static constexpr uint32_t DHT_SELOUT = 100;
-
-  uint32_t iWPSize;
-  bool bInactiveCells = false;
-  uint32_t iSpeciesCount;
-  std::vector<uint32_t> vecSpeciesPerModule;
-  std::vector<std::string> vecSpeciesNames;
-  std::vector<int> vecDefMapping;
-};
-} // namespace poet
-
-#endif // PHREEQCWRAPPER_H_
diff --git a/include/poet/SimParams.hpp b/include/poet/SimParams.hpp
index 3a10e612d..b68dbce5d 100644
--- a/include/poet/SimParams.hpp
+++ b/include/poet/SimParams.hpp
@@ -31,8 +31,8 @@
 #include <Rcpp.h>
 // BSD-licenced
 
-/** Standard DHT Size (Defaults to 1 GiB) */
-#define DHT_SIZE_PER_PROCESS 1073741824
+/** Standard DHT Size. Defaults to 1 GB (1000 MB) */
+constexpr uint32_t DHT_SIZE_PER_PROCESS_MB = 1E3;
 /** Standard work package size */
 #define WORK_PACKAGE_SIZE_DEFAULT 5
 
@@ -167,16 +167,6 @@ public:
    */
   void initVectorParams(RInside &R, int col_count);
 
-  /**
-   * @brief Set if dt differs
-   *
-   * Set a boolean variable if the timestep differs between iterations of
-   * simulation.
-   *
-   * @param dt_differ Boolean value, if dt differs
-   */
-  void setDtDiffer(bool dt_differ);
-
   /**
    * @brief Get the numerical params struct
    *
@@ -185,7 +175,7 @@ public:
    *
    * @return t_simparams Parameter struct
    */
-  t_simparams getNumParams() const;
+  auto getNumParams() const { return this->simparams; };
 
   /**
    * @brief Get the DHT_Signif_Vector
@@ -196,7 +186,7 @@ public:
    * @return std::vector<int> Vector of integers containing information about
    * significant digits
    */
-  std::vector<int> getDHTSignifVector() const;
+  auto getDHTSignifVector() const { return this->dht_signif_vector; };
 
   /**
    * @brief Get the DHT_Prop_Type_Vector
@@ -206,7 +196,7 @@ public:
    * @return std::vector<std::string> Vector if strings defining a type of a
    * variable
    */
-  std::vector<std::string> getDHTPropTypeVector() const;
+  auto getDHTPropTypeVector() const { return this->dht_prop_type_vector; };
 
   /**
    * @brief Return name of DHT snapshot.
@@ -216,7 +206,7 @@ public:
    *
    * @return std::string Absolute paht to the DHT snapshot
    */
-  std::string_view getDHTFile() const;
+  auto getDHTFile() const { return this->dht_file; };
 
   /**
    * @brief Get the filesim name
@@ -226,7 +216,7 @@ public:
    *
    * @return std::string Absolute path to R file
    */
-  std::string_view getFilesim() const;
+  auto getFilesim() const { return this->filesim; };
 
   /**
    * @brief Get the output directory
@@ -236,71 +226,23 @@ public:
    *
    * @return std::string Absolute path to output path
    */
-  std::string_view getOutDir() const;
+  auto getOutDir() const { return this->out_dir; };
 
 private:
-  /**
-   * @brief Validate program parameters and flags
-   *
-   * Therefore this function iterates over the list of flags and parameters and
-   * compare them to the class member flagList and paramList. If a program
-   * argument is not included it is put to a list. This list will be returned.
-   *
-   * @return std::list<std::string> List with all unknown parameters. Might be
-   * empty.
-   */
   std::list<std::string> validateOptions(argh::parser cmdl);
 
-  /**
-   * @brief Contains all valid program flags.
-   *
-   */
-  std::set<std::string> flaglist{"ignore-result", "dht", "dht-nolog"};
+  const std::set<std::string> flaglist{"ignore-result", "dht", "dht-nolog"};
+  const std::set<std::string> paramlist{"work-package-size", "dht-signif",
+                                        "dht-strategy",      "dht-size",
+                                        "dht-snaps",         "dht-file"};
 
-  /**
-   * @brief Contains all valid program parameters.
-   *
-   */
-  std::set<std::string> paramlist{"work-package-size", "dht-signif",
-                                  "dht-strategy",      "dht-size",
-                                  "dht-snaps",         "dht-file"};
-
-  /**
-   * @brief Struct containing all simulation parameters
-   *
-   * Contains only those values which are standard arithmetic C types.
-   *
-   */
   t_simparams simparams;
 
-  /**
-   * @brief Defines significant digits for each variable of a grid cell
-   *
-   */
-  std::vector<int> dht_signif_vector;
+  std::vector<uint32_t> dht_signif_vector;
+  std::vector<uint32_t> dht_prop_type_vector;
 
-  /**
-   * @brief Defines the type of a variable
-   *
-   */
-  std::vector<std::string> dht_prop_type_vector;
-
-  /**
-   * @brief Absolute path to a DHT snapshot
-   *
-   */
   std::string dht_file;
-
-  /**
-   * @brief Absolute path to R file containing simulation definitions
-   *
-   */
   std::string filesim;
-
-  /**
-   * @brief Absolute path to output dir
-   *
-   */
   std::string out_dir;
 };
 } // namespace poet
diff --git a/src/BaseChemModule.cpp b/src/BaseChemModule.cpp
deleted file mode 100644
index a7030b986..000000000
--- a/src/BaseChemModule.cpp
+++ /dev/null
@@ -1,12 +0,0 @@
-#include <poet/ChemSimSeq.hpp>
-
-poet::BaseChemModule::BaseChemModule(SimParams &params, RInside &R_,
-                                     Grid &grid_)
-    : R(R_), grid(grid_) {
-  t_simparams tmp = params.getNumParams();
-  this->world_rank = tmp.world_rank;
-  this->world_size = tmp.world_size;
-  this->prop_names = this->grid.GetPropNames();
-
-  this->n_cells_per_prop = this->grid.GetTotalCellCount();
-}
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index b411d8f55..69efdf196 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -7,14 +7,10 @@ file(GLOB poet_lib_SRC
 find_library(MATH_LIBRARY m)
 find_library(CRYPTO_LIBRARY crypto)
 
-option(POET_DHT_DEBUG "Build with DHT debug info" OFF)
-
 add_library(poet_lib ${poet_lib_SRC})
 target_include_directories(poet_lib PUBLIC ${PROJECT_SOURCE_DIR}/include)
 target_link_libraries(poet_lib PUBLIC
-  MPI::MPI_C ${MATH_LIBRARY} ${CRYPTO_LIBRARY} RRuntime tug PhreeqcRM DataStructures)
+  MPI::MPI_CXX ${MATH_LIBRARY} ${CRYPTO_LIBRARY} RRuntime tug PhreeqcRM DataStructures ChemistryModule)
 target_compile_definitions(poet_lib PUBLIC STRICT_R_HEADERS OMPI_SKIP_MPICXX)
 
-if(POET_DHT_DEBUG)
-  target_compile_definitions(poet_lib PRIVATE DHT_STATISTICS)
-endif()
+add_subdirectory(ChemistryModule)
diff --git a/src/ChemMaster.cpp b/src/ChemMaster.cpp
deleted file mode 100644
index 0cc3d85b4..000000000
--- a/src/ChemMaster.cpp
+++ /dev/null
@@ -1,445 +0,0 @@
-/*
-** Copyright (C) 2018-2021 Alexander Lindemann, Max Luebke (University of
-** Potsdam)
-**
-** Copyright (C) 2018-2022 Marco De Lucia, Max Luebke (GFZ Potsdam)
-**
-** POET is free software; you can redistribute it and/or modify it under the
-** terms of the GNU General Public License as published by the Free Software
-** Foundation; either version 2 of the License, or (at your option) any later
-** version.
-**
-** POET is distributed in the hope that it will be useful, but WITHOUT ANY
-** WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
-** A PARTICULAR PURPOSE. See the GNU General Public License for more details.
-**
-** You should have received a copy of the GNU General Public License along with
-** this program; if not, write to the Free Software Foundation, Inc., 51
-** Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
-*/
-
-#include "poet/ChemSimPar.hpp"
-#include "poet/ChemSimSeq.hpp"
-#include "poet/DiffusionModule.hpp"
-#include "poet/Grid.hpp"
-#include "poet/SimParams.hpp"
-
-#include <Rcpp.h>
-#include <array>
-#include <cstdint>
-#include <cstring>
-#include <iostream>
-#include <string>
-#include <vector>
-
-using namespace poet;
-using namespace std;
-using namespace Rcpp;
-
-ChemMaster::ChemMaster(SimParams &params, RInside &R_, Grid &grid_)
-    : BaseChemModule(params, R_, grid_) {
-  t_simparams tmp = params.getNumParams();
-
-  this->wp_size = tmp.wp_size;
-  this->dht_enabled = tmp.dht_enabled;
-
-  uint32_t grid_size = grid.GetTotalCellCount() * this->prop_names.size();
-
-  /* allocate memory */
-  this->workerlist = new worker_struct[this->world_size - 1];
-  std::memset(this->workerlist, '\0', sizeof(worker_struct) * (world_size - 1));
-  this->send_buffer =
-      new double[this->wp_size * this->prop_names.size() + BUFFER_OFFSET];
-  this->mpi_buffer = new double[grid_size];
-
-  /* calculate distribution of work packages */
-  uint32_t mod_pkgs = grid.GetTotalCellCount() % this->wp_size;
-  uint32_t n_packages = (uint32_t)(grid.GetTotalCellCount() / this->wp_size) +
-                        (mod_pkgs != 0 ? 1 : 0);
-
-  Rcpp::Function wp_f("GetWorkPackageSizesVector");
-  this->wp_sizes_vector = Rcpp::as<std::vector<uint32_t>>(
-      wp_f(n_packages, this->wp_size, grid.GetTotalCellCount()));
-
-  this->state = this->grid.RegisterState(
-      poet::BaseChemModule::CHEMISTRY_MODULE_NAME, this->prop_names);
-  std::vector<double> &field = this->state->mem;
-
-  field.resize(this->n_cells_per_prop * this->prop_names.size());
-  for (uint32_t i = 0; i < this->prop_names.size(); i++) {
-    std::vector<double> prop_vec =
-        this->grid.GetSpeciesByName(this->prop_names[i]);
-
-    std::copy(prop_vec.begin(), prop_vec.end(),
-              field.begin() + (i * this->n_cells_per_prop));
-  }
-}
-
-ChemMaster::~ChemMaster() {
-  delete this->workerlist;
-  delete this->send_buffer;
-  delete this->mpi_buffer;
-}
-
-void ChemMaster::Simulate(double dt) {
-  /* declare most of the needed variables here */
-  double chem_a, chem_b;
-  double seq_a, seq_b, seq_c, seq_d;
-  double worker_chemistry_a, worker_chemistry_b;
-  double sim_e_chemistry, sim_f_chemistry;
-  int pkg_to_send, pkg_to_recv;
-  int free_workers;
-  int i_pkgs;
-  uint32_t iteration;
-
-  /* start time measurement of whole chemistry simulation */
-  chem_a = MPI_Wtime();
-
-  /* start time measurement of sequential part */
-  seq_a = MPI_Wtime();
-
-  std::vector<double> &field = this->state->mem;
-
-  // HACK: transfer the field into R data structure serving as input for phreeqc
-  R["TMP_T"] = field;
-
-  R.parseEvalQ("mysetup$state_T <- setNames(data.frame(matrix(TMP_T, "
-               "ncol=length(mysetup$grid$props), nrow=" +
-               std::to_string(this->n_cells_per_prop) +
-               ")), mysetup$grid$props)");
-
-  /* shuffle grid */
-  // grid.shuffleAndExport(mpi_buffer);
-  this->shuffleField(field, this->n_cells_per_prop, this->prop_names.size(),
-                     mpi_buffer);
-
-  /* retrieve needed data from R runtime */
-  iteration = (int)R.parseEval("mysetup$iter");
-  // dt = (double)R.parseEval("mysetup$requested_dt");
-
-  /* setup local variables */
-  pkg_to_send = wp_sizes_vector.size();
-  pkg_to_recv = wp_sizes_vector.size();
-  double *work_pointer = mpi_buffer;
-  free_workers = world_size - 1;
-  i_pkgs = 0;
-
-  /* end time measurement of sequential part */
-  seq_b = MPI_Wtime();
-  seq_t += seq_b - seq_a;
-
-  /* start time measurement of chemistry time needed for send/recv loop */
-  worker_chemistry_a = MPI_Wtime();
-
-  /* start send/recv loop */
-  // while there are still packages to recv
-  while (pkg_to_recv > 0) {
-    // print a progressbar to stdout
-    printProgressbar((int)i_pkgs, (int)wp_sizes_vector.size());
-    // while there are still packages to send
-    if (pkg_to_send > 0) {
-      // send packages to all free workers ...
-      sendPkgs(pkg_to_send, i_pkgs, free_workers, work_pointer, dt, iteration);
-    }
-    // ... and try to receive them from workers who has finished their work
-    recvPkgs(pkg_to_recv, pkg_to_send > 0, free_workers);
-  }
-
-  // Just to complete the progressbar
-  cout << endl;
-
-  /* stop time measurement of chemistry time needed for send/recv loop */
-  worker_chemistry_b = MPI_Wtime();
-  worker_t = worker_chemistry_b - worker_chemistry_a;
-
-  /* start time measurement of sequential part */
-  seq_c = MPI_Wtime();
-
-  /* unshuffle grid */
-  // grid.importAndUnshuffle(mpi_buffer);
-  this->unshuffleField(mpi_buffer, this->n_cells_per_prop,
-                       this->prop_names.size(), field);
-
-  /* do master stuff */
-
-  /* start time measurement of master chemistry */
-  sim_e_chemistry = MPI_Wtime();
-
-  // HACK: We don't need to call master_chemistry here since our result is
-  // already written to the memory as a data frame
-
-  // R.parseEvalQ("mysetup <- master_chemistry(setup=mysetup, data=result)");
-  R["TMP_T"] = Rcpp::wrap(field);
-  R.parseEval(std::string(
-      "mysetup$state_C <- setNames(data.frame(matrix(TMP_T, nrow=" +
-      to_string(this->n_cells_per_prop) + ")), mysetup$grid$props)"));
-
-  /* end time measurement of master chemistry */
-  sim_f_chemistry = MPI_Wtime();
-  chem_master += sim_f_chemistry - sim_e_chemistry;
-
-  /* end time measurement of sequential part */
-  seq_d = MPI_Wtime();
-  seq_t += seq_d - seq_c;
-
-  /* end time measurement of whole chemistry simulation */
-  chem_b = MPI_Wtime();
-  chem_t += chem_b - chem_a;
-
-  /* advise workers to end chemistry iteration */
-  for (int i = 1; i < world_size; i++) {
-    MPI_Send(NULL, 0, MPI_DOUBLE, i, TAG_DHT_ITER, MPI_COMM_WORLD);
-  }
-
-  this->current_sim_time += dt;
-}
-
-inline void ChemMaster::sendPkgs(int &pkg_to_send, int &count_pkgs,
-                                 int &free_workers, double *&work_pointer,
-                                 const double &dt, const uint32_t iteration) {
-  /* declare variables */
-  double master_send_a, master_send_b;
-  int local_work_package_size;
-  int end_of_wp;
-
-  /* start time measurement */
-  master_send_a = MPI_Wtime();
-
-  /* search for free workers and send work */
-  for (int p = 0; p < world_size - 1; p++) {
-    if (workerlist[p].has_work == 0 && pkg_to_send > 0) /* worker is free */ {
-      /* to enable different work_package_size, set local copy of
-       * work_package_size to pre-calculated work package size vector */
-
-      local_work_package_size = (int)wp_sizes_vector[count_pkgs];
-      count_pkgs++;
-
-      /* note current processed work package in workerlist */
-      workerlist[p].send_addr = work_pointer;
-
-      /* push work pointer to next work package */
-      end_of_wp = local_work_package_size * grid.GetSpeciesCount();
-      work_pointer = &(work_pointer[end_of_wp]);
-
-      // fill send buffer starting with work_package ...
-      std::memcpy(send_buffer, workerlist[p].send_addr,
-                  (end_of_wp) * sizeof(double));
-      // followed by: work_package_size
-      send_buffer[end_of_wp] = (double)local_work_package_size;
-      // current iteration of simulation
-      send_buffer[end_of_wp + 1] = (double)iteration;
-      // size of timestep in seconds
-      send_buffer[end_of_wp + 2] = dt;
-      // current time of simulation (age) in seconds
-      send_buffer[end_of_wp + 3] = current_sim_time;
-      // placeholder for work_package_count
-      send_buffer[end_of_wp + 4] = 0.;
-
-      /* ATTENTION Worker p has rank p+1 */
-      MPI_Send(send_buffer, end_of_wp + BUFFER_OFFSET, MPI_DOUBLE, p + 1,
-               TAG_WORK, MPI_COMM_WORLD);
-
-      /* Mark that worker has work to do */
-      workerlist[p].has_work = 1;
-      free_workers--;
-      pkg_to_send -= 1;
-    }
-  }
-  master_send_b = MPI_Wtime();
-  send_t += master_send_b - master_send_a;
-}
-
-inline void ChemMaster::recvPkgs(int &pkg_to_recv, bool to_send,
-                                 int &free_workers) {
-  /* declare most of the variables here */
-  int need_to_receive = 1;
-  double master_recv_a, master_recv_b;
-  double idle_a, idle_b;
-  int p, size;
-
-  MPI_Status probe_status;
-  master_recv_a = MPI_Wtime();
-  /* start to loop as long there are packages to recv and the need to receive
-   */
-  while (need_to_receive && pkg_to_recv > 0) {
-    // only of there are still packages to send and free workers are available
-    if (to_send && free_workers > 0)
-      // non blocking probing
-      MPI_Iprobe(MPI_ANY_SOURCE, TAG_WORK, MPI_COMM_WORLD, &need_to_receive,
-                 &probe_status);
-    else {
-      idle_a = MPI_Wtime();
-      // blocking probing
-      MPI_Probe(MPI_ANY_SOURCE, TAG_WORK, MPI_COMM_WORLD, &probe_status);
-      idle_b = MPI_Wtime();
-      master_idle += idle_b - idle_a;
-    }
-
-    /* if need_to_receive was set to true above, so there is a message to
-     * receive */
-    if (need_to_receive) {
-      p = probe_status.MPI_SOURCE;
-      MPI_Get_count(&probe_status, MPI_DOUBLE, &size);
-      MPI_Recv(workerlist[p - 1].send_addr, size, MPI_DOUBLE, p, TAG_WORK,
-               MPI_COMM_WORLD, MPI_STATUS_IGNORE);
-      workerlist[p - 1].has_work = 0;
-      pkg_to_recv -= 1;
-      free_workers++;
-    }
-  }
-  master_recv_b = MPI_Wtime();
-  recv_t += master_recv_b - master_recv_a;
-}
-
-void ChemMaster::printProgressbar(int count_pkgs, int n_wp, int barWidth) {
-  /* visual progress */
-  double progress = (float)(count_pkgs + 1) / n_wp;
-
-  cout << "[";
-  int pos = barWidth * progress;
-  for (int iprog = 0; iprog < barWidth; ++iprog) {
-    if (iprog < pos)
-      cout << "=";
-    else if (iprog == pos)
-      cout << ">";
-    else
-      cout << " ";
-  }
-  std::cout << "] " << int(progress * 100.0) << " %\r";
-  std::cout.flush();
-  /* end visual progress */
-}
-
-void ChemMaster::End() {
-  R["simtime_chemistry"] = chem_t;
-  R.parseEvalQ("profiling$simtime_chemistry <- simtime_chemistry");
-
-  Rcpp::NumericVector phreeqc_time;
-  Rcpp::NumericVector dht_get_time;
-  Rcpp::NumericVector dht_fill_time;
-  Rcpp::IntegerVector phreeqc_counts;
-  Rcpp::NumericVector idle_worker;
-
-  int phreeqc_tmp;
-
-  std::array<double, 3> timings;
-  std::array<int, 3> dht_perfs;
-
-  int dht_hits = 0;
-  int dht_miss = 0;
-  int dht_evictions = 0;
-
-  double idle_worker_tmp;
-
-  /* loop over all workers *
-   * ATTENTION Worker p has rank p+1 */
-  for (int p = 0; p < world_size - 1; p++) {
-    /* Send termination message to worker */
-    MPI_Send(NULL, 0, MPI_DOUBLE, p + 1, TAG_FINISH, MPI_COMM_WORLD);
-
-    /* ... and receive all timings and metrics from each worker */
-    MPI_Recv(timings.data(), 3, MPI_DOUBLE, p + 1, TAG_TIMING, MPI_COMM_WORLD,
-             MPI_STATUS_IGNORE);
-    phreeqc_time.push_back(timings[0], "w" + to_string(p + 1));
-
-    MPI_Recv(&phreeqc_tmp, 1, MPI_INT, p + 1, TAG_TIMING, MPI_COMM_WORLD,
-             MPI_STATUS_IGNORE);
-    phreeqc_counts.push_back(phreeqc_tmp, "w" + to_string(p + 1));
-
-    MPI_Recv(&idle_worker_tmp, 1, MPI_DOUBLE, p + 1, TAG_TIMING, MPI_COMM_WORLD,
-             MPI_STATUS_IGNORE);
-    idle_worker.push_back(idle_worker_tmp, "w" + to_string(p + 1));
-
-    if (dht_enabled) {
-      dht_get_time.push_back(timings[1], "w" + to_string(p + 1));
-      dht_fill_time.push_back(timings[2], "w" + to_string(p + 1));
-
-      MPI_Recv(dht_perfs.data(), 3, MPI_INT, p + 1, TAG_DHT_PERF,
-               MPI_COMM_WORLD, MPI_STATUS_IGNORE);
-      dht_hits += dht_perfs[0];
-      dht_miss += dht_perfs[1];
-      dht_evictions += dht_perfs[2];
-    }
-  }
-
-  /* distribute all data to the R runtime */
-  R["simtime_chemistry"] = chem_t;
-  R.parseEvalQ("profiling$simtime_chemistry <- simtime_chemistry");
-  R["simtime_workers"] = worker_t;
-  R.parseEvalQ("profiling$simtime_workers <- simtime_workers");
-  R["simtime_chemistry_master"] = chem_master;
-  R.parseEvalQ(
-      "profiling$simtime_chemistry_master <- simtime_chemistry_master");
-
-  R["seq_master"] = seq_t;
-  R.parseEvalQ("profiling$seq_master <- seq_master");
-
-  R["idle_master"] = master_idle;
-  R.parseEvalQ("profiling$idle_master <- idle_master");
-  R["idle_worker"] = idle_worker;
-  R.parseEvalQ("profiling$idle_worker <- idle_worker");
-
-  R["phreeqc_time"] = phreeqc_time;
-  R.parseEvalQ("profiling$phreeqc <- phreeqc_time");
-
-  R["phreeqc_count"] = phreeqc_counts;
-  R.parseEvalQ("profiling$phreeqc_count <- phreeqc_count");
-
-  if (dht_enabled) {
-    R["dht_hits"] = dht_hits;
-    R.parseEvalQ("profiling$dht_hits <- dht_hits");
-    R["dht_miss"] = dht_miss;
-    R.parseEvalQ("profiling$dht_miss <- dht_miss");
-    R["dht_evictions"] = dht_evictions;
-    R.parseEvalQ("profiling$dht_evictions <- dht_evictions");
-    R["dht_get_time"] = dht_get_time;
-    R.parseEvalQ("profiling$dht_get_time <- dht_get_time");
-    R["dht_fill_time"] = dht_fill_time;
-    R.parseEvalQ("profiling$dht_fill_time <- dht_fill_time");
-  }
-}
-
-void ChemMaster::shuffleField(const std::vector<double> &in_field,
-                              uint32_t size_per_prop, uint32_t prop_count,
-                              double *out_buffer) {
-  uint32_t wp_count = this->wp_sizes_vector.size();
-  uint32_t write_i = 0;
-  for (uint32_t i = 0; i < wp_count; i++) {
-    for (uint32_t j = i; j < size_per_prop; j += wp_count) {
-      for (uint32_t k = 0; k < prop_count; k++) {
-        out_buffer[(write_i * prop_count) + k] =
-            in_field[(k * size_per_prop) + j];
-      }
-      write_i++;
-    }
-  }
-}
-
-void ChemMaster::unshuffleField(const double *in_buffer, uint32_t size_per_prop,
-                                uint32_t prop_count,
-                                std::vector<double> &out_field) {
-  uint32_t wp_count = this->wp_sizes_vector.size();
-  uint32_t read_i = 0;
-
-  for (uint32_t i = 0; i < wp_count; i++) {
-    for (uint32_t j = i; j < size_per_prop; j += wp_count) {
-      for (uint32_t k = 0; k < prop_count; k++) {
-        out_field[(k * size_per_prop) + j] =
-            in_buffer[(read_i * prop_count) + k];
-      }
-      read_i++;
-    }
-  }
-}
-
-double ChemMaster::getSendTime() { return this->send_t; }
-
-double ChemMaster::getRecvTime() { return this->recv_t; }
-
-double ChemMaster::getIdleTime() { return this->master_idle; }
-
-double ChemMaster::getWorkerTime() { return this->worker_t; }
-
-double ChemMaster::getChemMasterTime() { return this->chem_master; }
-
-double ChemMaster::getSeqTime() { return this->seq_t; }
diff --git a/src/ChemSeq.cpp b/src/ChemSeq.cpp
deleted file mode 100644
index 6c9770872..000000000
--- a/src/ChemSeq.cpp
+++ /dev/null
@@ -1,112 +0,0 @@
-/*
-** Copyright (C) 2018-2021 Alexander Lindemann, Max Luebke (University of
-** Potsdam)
-**
-** Copyright (C) 2018-2022 Marco De Lucia, Max Luebke (GFZ Potsdam)
-**
-** POET is free software; you can redistribute it and/or modify it under the
-** terms of the GNU General Public License as published by the Free Software
-** Foundation; either version 2 of the License, or (at your option) any later
-** version.
-**
-** POET is distributed in the hope that it will be useful, but WITHOUT ANY
-** WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
-** A PARTICULAR PURPOSE. See the GNU General Public License for more details.
-**
-** You should have received a copy of the GNU General Public License along with
-** this program; if not, write to the Free Software Foundation, Inc., 51
-** Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
-*/
-
-#include "poet/DiffusionModule.hpp"
-#include "poet/SimParams.hpp"
-#include <poet/ChemSimSeq.hpp>
-#include <poet/Grid.hpp>
-
-#include <Rcpp.h>
-
-#include <algorithm>
-#include <bits/stdint-uintn.h>
-#include <iostream>
-#include <string>
-#include <vector>
-
-using namespace Rcpp;
-using namespace poet;
-
-ChemSeq::ChemSeq(SimParams &params, RInside &R_, Grid &grid_)
-    : BaseChemModule(params, R_, grid_) {
-
-  this->state = this->grid.RegisterState(
-      poet::BaseChemModule::CHEMISTRY_MODULE_NAME, this->prop_names);
-  std::vector<double> &field = this->state->mem;
-
-  field.resize(this->n_cells_per_prop * this->prop_names.size());
-  for (uint32_t i = 0; i < this->prop_names.size(); i++) {
-    std::vector<double> prop_vec =
-        this->grid.GetSpeciesByName(this->prop_names[i]);
-
-    std::copy(prop_vec.begin(), prop_vec.end(),
-              field.begin() + (i * this->n_cells_per_prop));
-  }
-}
-
-poet::ChemSeq::~ChemSeq() {
-  if (this->phreeqc_rm) {
-    delete this->phreeqc_rm;
-  }
-}
-
-void poet::ChemSeq::InitModule(poet::ChemistryParams &chem_params) {
-  this->phreeqc_rm = new PhreeqcWrapper(this->n_cells_per_prop);
-
-  this->phreeqc_rm->SetupAndLoadDB(chem_params);
-  this->phreeqc_rm->InitFromFile(chem_params.input_script);
-}
-
-void ChemSeq::Simulate(double dt) {
-  double chem_a, chem_b;
-
-  /* start time measuring */
-  chem_a = MPI_Wtime();
-
-  std::vector<double> &field = this->state->mem;
-
-  // HACK: transfer the field into R data structure serving as input for phreeqc
-  R["TMP_T"] = field;
-
-  R.parseEvalQ("mysetup$state_T <- setNames(data.frame(matrix(TMP_T, "
-               "ncol=length(mysetup$grid$props), nrow=" +
-               std::to_string(this->n_cells_per_prop) +
-               ")), mysetup$grid$props)");
-
-  this->phreeqc_rm->SetInternalsFromWP(field, this->n_cells_per_prop);
-  this->phreeqc_rm->SetTime(0);
-  this->phreeqc_rm->SetTimeStep(dt);
-  this->phreeqc_rm->RunCells();
-
-  // HACK: we will copy resulting field into global grid field. Maybe we will
-  // find a more performant way here ...
-  std::vector<double> vecSimResult;
-  this->phreeqc_rm->GetWPFromInternals(vecSimResult, this->n_cells_per_prop);
-  std::copy(vecSimResult.begin(), vecSimResult.end(), field.begin());
-
-  R["TMP_C"] = field;
-
-  R.parseEvalQ("mysetup$state_C <- setNames(data.frame(matrix(TMP_C, "
-               "ncol=length(mysetup$grid$props), nrow=" +
-               std::to_string(this->n_cells_per_prop) +
-               ")), mysetup$grid$props)");
-
-  /* end time measuring */
-  chem_b = MPI_Wtime();
-
-  chem_t += chem_b - chem_a;
-}
-
-void ChemSeq::End() {
-  R["simtime_chemistry"] = this->chem_t;
-  R.parseEvalQ("profiling$simtime_chemistry <- simtime_chemistry");
-}
-
-double ChemSeq::getChemistryTime() { return this->chem_t; }
diff --git a/src/ChemWorker.cpp b/src/ChemWorker.cpp
deleted file mode 100644
index 1a5fc91e3..000000000
--- a/src/ChemWorker.cpp
+++ /dev/null
@@ -1,305 +0,0 @@
-/*
-** Copyright (C) 2018-2021 Alexander Lindemann, Max Luebke (University of
-** Potsdam)
-**
-** Copyright (C) 2018-2021 Marco De Lucia (GFZ Potsdam)
-**
-** POET is free software; you can redistribute it and/or modify it under the
-** terms of the GNU General Public License as published by the Free Software
-** Foundation; either version 2 of the License, or (at your option) any later
-** version.
-**
-** POET is distributed in the hope that it will be useful, but WITHOUT ANY
-** WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
-** A PARTICULAR PURPOSE. See the GNU General Public License for more details.
-**
-** You should have received a copy of the GNU General Public License along with
-** this program; if not, write to the Free Software Foundation, Inc., 51
-** Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
-*/
-
-#include "poet/ChemSimPar.hpp"
-#include "poet/DHT_Wrapper.hpp"
-#include "poet/SimParams.hpp"
-#include <Rcpp.h>
-
-#include <algorithm>
-#include <cmath>
-#include <cstdint>
-#include <iostream>
-#include <mpi.h>
-#include <ostream>
-#include <string>
-#include <vector>
-
-using namespace poet;
-using namespace std;
-using namespace Rcpp;
-
-ChemWorker::ChemWorker(SimParams &params, RInside &R_, Grid &grid_,
-                       MPI_Comm dht_comm)
-    : BaseChemModule(params, R_, grid_) {
-  t_simparams tmp = params.getNumParams();
-  this->wp_size = tmp.wp_size;
-  this->out_dir = params.getOutDir();
-
-  this->dt_differ = tmp.dt_differ;
-  this->dht_enabled = tmp.dht_enabled;
-  this->dht_size_per_process = tmp.dht_size_per_process;
-  this->dht_snaps = tmp.dht_snaps;
-
-  this->dht_file = params.getDHTFile();
-
-  this->mpi_buffer =
-      new double[(this->wp_size * this->prop_names.size()) + BUFFER_OFFSET];
-  this->mpi_buffer_results = new double[wp_size * this->prop_names.size()];
-
-  if (world_rank == 1)
-    cout << "CPP: Worker: DHT usage is " << (dht_enabled ? "ON" : "OFF")
-         << endl;
-
-  if (this->dht_enabled) {
-
-    uint32_t iKeyCount = this->prop_names.size() + (dt_differ);
-    uint32_t iDataCount = this->prop_names.size();
-
-    if (world_rank == 1)
-      cout << "CPP: Worker: data count: " << iDataCount << " entries" << endl
-           << "CPP: Worker: key count: " << iKeyCount << " entries" << endl
-           << "CPP: Worker: memory per process "
-           << params.getNumParams().dht_size_per_process / std::pow(10, 6)
-           << " MByte" << endl;
-
-    dht = new DHT_Wrapper(params, dht_comm,
-                          params.getNumParams().dht_size_per_process, iKeyCount,
-                          iDataCount);
-
-    if (world_rank == 1)
-      cout << "CPP: Worker: DHT created!" << endl;
-
-    if (!dht_file.empty())
-      readFile();
-    // set size
-    dht_flags.resize(wp_size, true);
-  }
-
-  this->timing.fill(0.0);
-}
-
-ChemWorker::~ChemWorker() {
-  delete this->mpi_buffer;
-  delete this->mpi_buffer_results;
-  if (dht_enabled)
-    delete this->dht;
-
-  if (this->phreeqc_rm) {
-    delete this->phreeqc_rm;
-  }
-}
-
-void ChemWorker::loop() {
-  MPI_Status probe_status;
-  while (1) {
-    double idle_a = MPI_Wtime();
-    MPI_Probe(0, MPI_ANY_TAG, MPI_COMM_WORLD, &probe_status);
-    double idle_b = MPI_Wtime();
-
-    /* there is a work package to receive */
-    if (probe_status.MPI_TAG == TAG_WORK) {
-      idle_t += idle_b - idle_a;
-      doWork(probe_status);
-    }
-    /* end of iteration */
-    else if (probe_status.MPI_TAG == TAG_DHT_ITER) {
-      postIter();
-    }
-    /* end of simulation */
-    else if (probe_status.MPI_TAG == TAG_FINISH) {
-      finishWork();
-      break;
-    }
-  }
-}
-
-void poet::ChemWorker::InitModule(poet::ChemistryParams &chem_params) {
-  this->phreeqc_rm = new PhreeqcWrapper(this->wp_size);
-
-  this->phreeqc_rm->SetupAndLoadDB(chem_params);
-  this->phreeqc_rm->InitFromFile(chem_params.input_script);
-}
-
-void ChemWorker::doWork(MPI_Status &probe_status) {
-  int count;
-  int local_work_package_size = 0;
-
-  static int counter = 1;
-
-  double dht_get_start, dht_get_end;
-  double phreeqc_time_start, phreeqc_time_end;
-  double dht_fill_start, dht_fill_end;
-
-  double dt;
-
-  bool bNoPhreeqc = false;
-
-  /* get number of doubles to be received */
-  MPI_Get_count(&probe_status, MPI_DOUBLE, &count);
-
-  /* receive */
-  MPI_Recv(mpi_buffer, count, MPI_DOUBLE, 0, TAG_WORK, MPI_COMM_WORLD,
-           MPI_STATUS_IGNORE);
-
-  /* decrement count of work_package by BUFFER_OFFSET */
-  count -= BUFFER_OFFSET;
-
-  /* check for changes on all additional variables given by the 'header' of
-   * mpi_buffer */
-
-  // work_package_size
-  local_work_package_size = mpi_buffer[count];
-
-  // current iteration of simulation
-  this->iteration = mpi_buffer[count + 1];
-
-  // current timestep size
-  dt = mpi_buffer[count + 2];
-
-  // current simulation time ('age' of simulation)
-  current_sim_time = mpi_buffer[count + 3];
-
-  /* 4th double value is currently a placeholder */
-  // placeholder = mpi_buffer[count+4];
-
-  std::vector<double> vecCurrWP(
-      mpi_buffer,
-      mpi_buffer + (local_work_package_size * this->prop_names.size()));
-  std::vector<int32_t> vecMappingWP(this->wp_size);
-
-  DHT_ResultObject DHT_Results;
-
-  for (uint32_t i = 0; i < local_work_package_size; i++) {
-    vecMappingWP[i] = i;
-  }
-
-  if (local_work_package_size != this->wp_size) {
-    std::vector<double> vecFiller(
-        (this->wp_size - local_work_package_size) * this->prop_names.size(), 0);
-    vecCurrWP.insert(vecCurrWP.end(), vecFiller.begin(), vecFiller.end());
-
-    // set all remaining cells to inactive
-    for (int i = local_work_package_size; i < this->wp_size; i++) {
-      vecMappingWP[i] = -1;
-    }
-  }
-
-  if (dht_enabled) {
-    /* check for values in DHT */
-    dht_get_start = MPI_Wtime();
-    DHT_Results = dht->checkDHT(local_work_package_size, dt, vecCurrWP);
-    dht_get_end = MPI_Wtime();
-
-    DHT_Results.ResultsToMapping(vecMappingWP);
-  }
-
-  phreeqc_time_start = MPI_Wtime();
-  this->phreeqc_rm->RunWorkPackage(vecCurrWP, vecMappingWP, current_sim_time,
-                                   dt);
-  phreeqc_time_end = MPI_Wtime();
-
-  if (dht_enabled) {
-    DHT_Results.ResultsToWP(vecCurrWP);
-  }
-
-  /* send results to master */
-  MPI_Request send_req;
-  MPI_Isend(vecCurrWP.data(), count, MPI_DOUBLE, 0, TAG_WORK, MPI_COMM_WORLD,
-            &send_req);
-
-  if (dht_enabled) {
-    /* write results to DHT */
-    dht_fill_start = MPI_Wtime();
-    dht->fillDHT(local_work_package_size, DHT_Results, vecCurrWP);
-    dht_fill_end = MPI_Wtime();
-
-    timing[1] += dht_get_end - dht_get_start;
-    timing[2] += dht_fill_end - dht_fill_start;
-  }
-
-  timing[0] += phreeqc_time_end - phreeqc_time_start;
-
-  MPI_Wait(&send_req, MPI_STATUS_IGNORE);
-}
-
-void ChemWorker::postIter() {
-  MPI_Recv(NULL, 0, MPI_DOUBLE, 0, TAG_DHT_ITER, MPI_COMM_WORLD,
-           MPI_STATUS_IGNORE);
-  if (dht_enabled) {
-    dht->printStatistics();
-
-    if (dht_snaps == 2) {
-      writeFile();
-    }
-  }
-  // synchronize all processes
-  MPI_Barrier(MPI_COMM_WORLD);
-}
-
-void ChemWorker::writeFile() {
-  cout.flush();
-  std::stringstream out;
-  out << out_dir << "/iter_" << setfill('0') << setw(3) << this->iteration
-      << ".dht";
-  int res = dht->tableToFile(out.str().c_str());
-  if (res != DHT_SUCCESS && world_rank == 2)
-    cerr << "CPP: Worker: Error in writing current state of DHT to file."
-         << endl;
-  else if (world_rank == 2)
-    cout << "CPP: Worker: Successfully written DHT to file " << out.str()
-         << endl;
-}
-
-void ChemWorker::readFile() {
-  int res = dht->fileToTable((char *)dht_file.c_str());
-  if (res != DHT_SUCCESS) {
-    if (res == DHT_WRONG_FILE) {
-      if (world_rank == 1)
-        cerr << "CPP: Worker: Wrong file layout! Continue with empty DHT ..."
-             << endl;
-    } else {
-      if (world_rank == 1)
-        cerr << "CPP: Worker: Error in loading current state of DHT from "
-                "file. Continue with empty DHT ..."
-             << endl;
-    }
-  } else {
-    if (world_rank == 2)
-      cout << "CPP: Worker: Successfully loaded state of DHT from file "
-           << dht_file << endl;
-    std::cout.flush();
-  }
-}
-
-void ChemWorker::finishWork() {
-  /* before death, submit profiling/timings to master*/
-  MPI_Recv(NULL, 0, MPI_DOUBLE, 0, TAG_FINISH, MPI_COMM_WORLD,
-           MPI_STATUS_IGNORE);
-
-  // timings
-  MPI_Send(timing.data(), timing.size(), MPI_DOUBLE, 0, TAG_TIMING,
-           MPI_COMM_WORLD);
-
-  MPI_Send(&phreeqc_count, 1, MPI_INT, 0, TAG_TIMING, MPI_COMM_WORLD);
-  MPI_Send(&idle_t, 1, MPI_DOUBLE, 0, TAG_TIMING, MPI_COMM_WORLD);
-
-  if (dht_enabled) {
-    // dht_perf
-    int dht_perf[3];
-    dht_perf[0] = dht->getHits();
-    dht_perf[1] = dht->getMisses();
-    dht_perf[2] = dht->getEvictions();
-    MPI_Send(dht_perf, 3, MPI_INT, 0, TAG_DHT_PERF, MPI_COMM_WORLD);
-  }
-
-  if (dht_enabled && dht_snaps > 0)
-    writeFile();
-}
diff --git a/src/ChemistryModule/CMakeLists.txt b/src/ChemistryModule/CMakeLists.txt
new file mode 100644
index 000000000..5736fbfa6
--- /dev/null
+++ b/src/ChemistryModule/CMakeLists.txt
@@ -0,0 +1,32 @@
+option(POET_USE_PRM_BACKEND "Use PhreeqcRM parallelization instead of poet's." OFF)
+option(POET_DHT_DEBUG "Build with DHT debug info" OFF)
+
+list(APPEND CHEM_MODEL_SRC "ChemistryModule.cpp" )
+
+mark_as_advanced(PHREEQCRM_BUILD_MPI PHREEQCRM_DISABLE_OPENMP)
+set(PHREEQCRM_DISABLE_OPENMP ON CACHE BOOL "" FORCE)
+
+if(POET_USE_PRM_BACKEND)
+  set(PHREEQCRM_BUILD_MPI ON CACHE BOOL "" FORCE)
+  target_compile_definitions(poet_lib PRIVATE POET_USE_PRM)
+else()
+  set(PHREEQCRM_BUILD_MPI OFF CACHE BOOL "" FORCE)
+  list(APPEND CHEM_MODEL_SRC "WorkerFunctions.cpp" "MasterFunctions.cpp" "DHT.c" "DHT_Wrapper.cpp" "HashFunctions.cpp")
+endif()
+
+add_library(ChemistryModule ${CHEM_MODEL_SRC})
+target_include_directories(ChemistryModule PUBLIC ${PROJECT_SOURCE_DIR}/include)
+target_link_libraries(ChemistryModule
+  PUBLIC MPI::MPI_CXX PhreeqcRM
+  PRIVATE ${MATH_LIBRARY} ${CRYPTO_LIBRARY}
+  )
+
+target_compile_definitions(ChemistryModule PUBLIC OMPI_SKIP_MPICXX)
+
+if(POET_DHT_DEBUG)
+  target_compile_definitions(ChemistryModule PRIVATE DHT_STATISTICS)
+endif()
+
+if(POET_USE_PRM_BACKEND)
+  target_compile_definitions(ChemistryModule PUBLIC POET_USE_PRM)
+endif()
diff --git a/src/ChemistryModule/ChemistryModule.cpp b/src/ChemistryModule/ChemistryModule.cpp
new file mode 100644
index 000000000..c3d22af83
--- /dev/null
+++ b/src/ChemistryModule/ChemistryModule.cpp
@@ -0,0 +1,362 @@
+#include "poet/ChemistryModule.hpp"
+#include "PhreeqcRM.h"
+#include "poet/DHT_Wrapper.hpp"
+
+#include <cassert>
+#include <cstdint>
+#include <mpi.h>
+#include <stdexcept>
+#include <string>
+#include <vector>
+
+#ifndef POET_USE_PRM
+poet::ChemistryModule::ChemistryModule(uint32_t nxyz, uint32_t wp_size,
+                                       MPI_Comm communicator)
+    : PhreeqcRM(nxyz, 1), group_comm(communicator), wp_size(wp_size) {
+
+  MPI_Comm_size(communicator, &this->comm_size);
+  MPI_Comm_rank(communicator, &this->comm_rank);
+
+  this->is_sequential = (this->comm_size == 1);
+  this->is_master = (this->comm_rank == 0);
+
+  if (!is_sequential && is_master) {
+    MPI_Bcast(&wp_size, 1, MPI_UINT32_T, 0, this->group_comm);
+  }
+}
+
+poet::ChemistryModule::~ChemistryModule() {
+  if (dht) {
+    delete dht;
+  }
+}
+
+poet::ChemistryModule
+poet::ChemistryModule::createWorker(MPI_Comm communicator) {
+  uint32_t wp_size;
+  MPI_Bcast(&wp_size, 1, MPI_UINT32_T, 0, communicator);
+
+  return ChemistryModule(wp_size, wp_size, communicator);
+}
+
+#endif
+
+void poet::ChemistryModule::RunInitFile(const std::string &input_script_path) {
+#ifndef POET_USE_PRM
+  if (this->is_master) {
+    int f_type = CHEM_INIT;
+    PropagateFunctionType(f_type);
+
+    int count = input_script_path.size();
+    ChemBCast(&count, 1, MPI_INT);
+    ChemBCast(const_cast<char *>(input_script_path.data()), count, MPI_CHAR);
+  }
+#endif
+
+  this->RunFile(true, true, false, input_script_path);
+  this->RunString(true, false, false, "DELETE; -all; PRINT; -warnings 0;");
+
+  this->FindComponents();
+
+  std::vector<std::string> props;
+  this->speciesPerModule.reserve(this->MODULE_COUNT);
+
+  std::vector<std::string> curr_prop_names = this->GetComponents();
+  props.insert(props.end(), curr_prop_names.begin(), curr_prop_names.end());
+  this->speciesPerModule.push_back(curr_prop_names.size());
+
+  curr_prop_names = this->GetEquilibriumPhases();
+  props.insert(props.end(), curr_prop_names.begin(), curr_prop_names.end());
+  char equilibrium = (curr_prop_names.empty() ? -1 : 1);
+  this->speciesPerModule.push_back(curr_prop_names.size());
+
+  curr_prop_names = this->GetExchangeNames();
+  props.insert(props.end(), curr_prop_names.begin(), curr_prop_names.end());
+  char exchange = (curr_prop_names.empty() ? -1 : 1);
+  this->speciesPerModule.push_back(curr_prop_names.size());
+
+  curr_prop_names = this->GetSurfaceNames();
+  props.insert(props.end(), curr_prop_names.begin(), curr_prop_names.end());
+  char surface = (curr_prop_names.empty() ? -1 : 1);
+  this->speciesPerModule.push_back(curr_prop_names.size());
+
+  // curr_prop_names = this->GetGasComponents();
+  // props.insert(props.end(), curr_prop_names.begin(), curr_prop_names.end());
+  // char gas = (curr_prop_names.empty() ? -1 : 1);
+  // this->speciesPerModule.push_back(curr_prop_names.size());
+
+  // curr_prop_names = this->GetSolidSolutionNames();
+  // props.insert(props.end(), curr_prop_names.begin(), curr_prop_names.end());
+  // char ssolutions = (curr_prop_names.empty() ? -1 : 1);
+  // this->speciesPerModule.push_back(curr_prop_names.size());
+
+  curr_prop_names = this->GetKineticReactions();
+  props.insert(props.end(), curr_prop_names.begin(), curr_prop_names.end());
+  char kinetics = (curr_prop_names.empty() ? -1 : 1);
+  this->speciesPerModule.push_back(curr_prop_names.size());
+
+  this->prop_count = props.size();
+
+#ifdef POET_USE_PRM
+  std::vector<int> ic1;
+  ic1.resize(this->nxyz * 7, -1);
+  // TODO: hardcoded reaction modules
+  for (int i = 0; i < nxyz; i++) {
+    ic1[i] = 1;                   // Solution 1
+    ic1[nxyz + i] = equilibrium;  // Equilibrium 1
+    ic1[2 * nxyz + i] = exchange; // Exchange none
+    ic1[3 * nxyz + i] = surface;  // Surface none
+    ic1[4 * nxyz + i] = -1;       // Gas phase none
+    ic1[5 * nxyz + i] = -1;       // Solid solutions none
+    ic1[6 * nxyz + i] = kinetics; // Kinetics 1
+  }
+
+  this->InitialPhreeqc2Module(ic1);
+#else
+  if (!this->is_master || this->is_sequential) {
+    std::vector<int> ic1;
+    ic1.resize(this->nxyz * 7, -1);
+    // TODO: hardcoded reaction modules
+    for (int i = 0; i < nxyz; i++) {
+      ic1[i] = 1;                   // Solution 1
+      ic1[nxyz + i] = equilibrium;  // Equilibrium 1
+      ic1[2 * nxyz + i] = exchange; // Exchange none
+      ic1[3 * nxyz + i] = surface;  // Surface none
+      ic1[4 * nxyz + i] = -1;       // Gas phase none
+      ic1[5 * nxyz + i] = -1;       // Solid solutions none
+      ic1[6 * nxyz + i] = kinetics; // Kinetics 1
+    }
+
+    this->InitialPhreeqc2Module(ic1);
+  }
+#endif
+  this->prop_names = props;
+}
+
+#ifndef POET_USE_PRM
+void poet::ChemistryModule::InitializeField(
+    uint32_t n_cells, const poet::ChemistryModule::SingleCMap &mapped_values) {
+  if (this->is_master) {
+    this->field.reserve(this->prop_count * n_cells);
+    for (const std::string &prop_name : this->prop_names) {
+      const auto m_it = mapped_values.find(prop_name);
+      if (m_it == mapped_values.end()) {
+        throw std::domain_error(
+            "Prop names vector does not match any key in given map.");
+      }
+
+      const std::vector<double> field_row(n_cells, m_it->second);
+      const auto chem_field_end = this->field.end();
+      this->field.insert(chem_field_end, field_row.begin(), field_row.end());
+    }
+    this->n_cells = n_cells;
+  }
+}
+
+void poet::ChemistryModule::InitializeField(
+    const poet::ChemistryModule::VectorCMap &mapped_values) {
+  if (this->is_master) {
+    for (const std::string &prop_name : this->prop_names) {
+      const auto m_it = mapped_values.find(prop_name);
+      if (m_it == mapped_values.end()) {
+        throw std::domain_error(
+            "Prop names vector does not match any key in given map.");
+      }
+
+      const auto field_row = m_it->second;
+      const auto chem_field_end = this->field.end();
+      this->field.insert(chem_field_end, field_row.begin(), field_row.end());
+    }
+    this->n_cells = mapped_values.begin()->second.size();
+  }
+}
+
+void poet::ChemistryModule::SetDHTEnabled(bool enable, uint32_t size_mb) {
+  constexpr uint32_t MB_FACTOR = 1E6;
+
+  if (this->is_master) {
+    int ftype = CHEM_DHT_ENABLE;
+    PropagateFunctionType(ftype);
+    ChemBCast(&enable, 1, MPI_CXX_BOOL);
+    ChemBCast(&size_mb, 1, MPI_UINT32_T);
+  }
+
+  this->dht_enabled = enable;
+
+  if (enable) {
+    MPI_Comm dht_comm;
+
+    if (this->is_master) {
+      MPI_Comm_split(this->group_comm, MPI_UNDEFINED, this->comm_rank,
+                     &dht_comm);
+      return;
+    }
+
+    MPI_Comm_split(this->group_comm, 1, this->comm_rank, &dht_comm);
+
+    if (this->dht) {
+      delete this->dht;
+    }
+
+    const uint32_t dht_size = size_mb * MB_FACTOR;
+
+    this->dht =
+        new DHT_Wrapper(dht_comm, dht_size, this->prop_count, this->prop_count);
+  }
+}
+
+void poet::ChemistryModule::SetDHTSnaps(int type, const std::string &out_dir) {
+  if (this->is_master) {
+    int ftype = CHEM_DHT_SNAPS;
+    PropagateFunctionType(ftype);
+
+    int str_size = out_dir.size();
+
+    ChemBCast(&type, 1, MPI_INT);
+    ChemBCast(&str_size, 1, MPI_INT);
+    ChemBCast(const_cast<char *>(out_dir.data()), str_size, MPI_CHAR);
+  }
+
+  this->dht_file_out_dir = out_dir;
+}
+
+void poet::ChemistryModule::SetDHTSignifVector(
+    std::vector<uint32_t> signif_vec) {
+  if (this->is_master) {
+    if (signif_vec.size() != this->prop_count) {
+      throw std::runtime_error(
+          "Significant vector sizes mismatches prop count.");
+    }
+
+    int ftype = CHEM_DHT_SIGNIF_VEC;
+    PropagateFunctionType(ftype);
+    ChemBCast(signif_vec.data(), signif_vec.size(), MPI_UINT32_T);
+
+    return;
+  }
+
+  this->dht->SetSignifVector(signif_vec);
+}
+
+void poet::ChemistryModule::SetDHTPropTypeVector(
+    std::vector<uint32_t> proptype_vec) {
+  if (this->is_master) {
+    if (proptype_vec.size() != this->prop_count) {
+      throw std::runtime_error("Prop type vector sizes mismatches prop count.");
+    }
+
+    int ftype = CHEM_DHT_PROP_TYPE_VEC;
+    PropagateFunctionType(ftype);
+    ChemBCast(proptype_vec.data(), proptype_vec.size(), MPI_UINT32_T);
+
+    return;
+  }
+
+  this->dht->SetPropTypeVector(proptype_vec);
+}
+
+void poet::ChemistryModule::ReadDHTFile(const std::string &input_file) {
+  if (this->is_master) {
+    int ftype = CHEM_DHT_READ_FILE;
+    PropagateFunctionType(ftype);
+    int str_size = input_file.size();
+
+    ChemBCast(&str_size, 1, MPI_INT);
+    ChemBCast(const_cast<char *>(input_file.data()), str_size, MPI_CHAR);
+  }
+
+  if (!this->dht_enabled) {
+    throw std::runtime_error("DHT file cannot be read. DHT is not enabled.");
+  }
+
+  if (!this->is_master) {
+    WorkerReadDHTDump(input_file);
+  }
+}
+
+void poet::ChemistryModule::GetWPFromInternals(std::vector<double> &vecWP,
+                                               uint32_t wp_size) {
+  std::vector<double> vecCurrOutput;
+
+  vecWP.clear();
+  vecWP.reserve(this->prop_count * wp_size);
+
+  this->GetConcentrations(vecCurrOutput);
+  vecWP.insert(vecWP.end(), vecCurrOutput.begin(), vecCurrOutput.end());
+
+  if (this->speciesPerModule[1] != 0) {
+    this->GetPPhaseMoles(vecCurrOutput);
+    vecWP.insert(vecWP.end(), vecCurrOutput.begin(), vecCurrOutput.end());
+  }
+
+  // NOTE: Block for 'Surface' and 'Exchange' is missing because of missing
+  // Getters @ PhreeqcRM
+  // ...
+  // BLOCK_END
+
+  if (this->speciesPerModule[4] != 0) {
+    this->GetKineticsMoles(vecCurrOutput);
+    vecWP.insert(vecWP.end(), vecCurrOutput.begin(), vecCurrOutput.end());
+  }
+}
+void poet::ChemistryModule::SetInternalsFromWP(const std::vector<double> &vecWP,
+                                               uint32_t wp_size) {
+  uint32_t iCurrElements;
+
+  auto itStart = vecWP.begin();
+  auto itEnd = itStart;
+
+  // this->SetMappingForWP(iCurrWPSize);
+
+  int nchem = this->GetChemistryCellCount();
+
+  iCurrElements = this->speciesPerModule[0];
+
+  itEnd += iCurrElements * wp_size;
+  this->SetConcentrations(std::vector<double>(itStart, itEnd));
+  itStart = itEnd;
+
+  // Equlibirum Phases
+  if ((iCurrElements = this->speciesPerModule[1]) != 0) {
+    itEnd += iCurrElements * wp_size;
+    this->SetPPhaseMoles(std::vector<double>(itStart, itEnd));
+    itStart = itEnd;
+  }
+
+  // // NOTE: Block for 'Surface' and 'Exchange' is missing because of missing
+  // // setters @ PhreeqcRM
+  // // ...
+  // // BLOCK_END
+
+  if ((iCurrElements = this->speciesPerModule[4]) != 0) {
+    itEnd += iCurrElements * wp_size;
+    this->SetKineticsMoles(std::vector<double>(itStart, itEnd));
+    itStart = itEnd;
+  }
+}
+
+#else //POET_USE_PRM
+
+inline void poet::ChemistryModule::PrmToPoetField(std::vector<double> &field) {
+  GetConcentrations(field);
+  int col = GetSelectedOutputColumnCount();
+  int rows = GetSelectedOutputRowCount();
+
+  field.reserve(field.size() + 3 * rows);
+
+  std::vector<double> so;
+  GetSelectedOutput(so);
+
+  for (int j = 0; j < col; j += 2) {
+    const auto start = so.begin() + (j * rows);
+    const auto end = start + rows;
+    field.insert(field.end(), start, end);
+  }
+}
+
+void poet::ChemistryModule::RunCells() {
+  PhreeqcRM::RunCells();
+  PrmToPoetField(this->field);
+}
+
+#endif
diff --git a/src/DHT.c b/src/ChemistryModule/DHT.c
similarity index 100%
rename from src/DHT.c
rename to src/ChemistryModule/DHT.c
diff --git a/src/DHT_Wrapper.cpp b/src/ChemistryModule/DHT_Wrapper.cpp
similarity index 79%
rename from src/DHT_Wrapper.cpp
rename to src/ChemistryModule/DHT_Wrapper.cpp
index 68367341b..9615b78f5 100644
--- a/src/DHT_Wrapper.cpp
+++ b/src/ChemistryModule/DHT_Wrapper.cpp
@@ -18,18 +18,19 @@
 ** Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
 */
 
+#include "poet/DHT_Wrapper.hpp"
+#include "poet/DHT_Types.hpp"
 #include "poet/HashFunctions.hpp"
+
 #include <algorithm>
 #include <cmath>
 #include <cstddef>
 #include <cstdint>
 #include <cstring>
-#include <openssl/evp.h>
-#include <poet/DHT_Wrapper.hpp>
-
-#include <math.h>
-
 #include <iostream>
+#include <math.h>
+#include <openssl/evp.h>
+#include <stdexcept>
 #include <vector>
 
 using namespace poet;
@@ -67,9 +68,8 @@ void poet::DHT_ResultObject::ResultsToWP(std::vector<double> &curr_wp) {
   }
 }
 
-DHT_Wrapper::DHT_Wrapper(const poet::SimParams &params, MPI_Comm dht_comm,
-                         uint32_t dht_size, uint32_t key_count,
-                         uint32_t data_count)
+DHT_Wrapper::DHT_Wrapper(MPI_Comm dht_comm, uint32_t dht_size,
+                         uint32_t key_count, uint32_t data_count)
     : key_count(key_count), data_count(data_count) {
   poet::initHashCtx(EVP_md5());
   // initialize DHT object
@@ -80,20 +80,26 @@ DHT_Wrapper::DHT_Wrapper(const poet::SimParams &params, MPI_Comm dht_comm,
                           &poet::hashDHT);
 
   // extract needed values from sim_param struct
-  t_simparams tmp = params.getNumParams();
+  // t_simparams tmp = params.getNumParams();
 
-  this->dt_differ = tmp.dt_differ;
-  this->dht_log = tmp.dht_log;
+  // this->dt_differ = tmp.dt_differ;
+  // this->dht_log = tmp.dht_log;
 
-  this->dht_signif_vector = params.getDHTSignifVector();
-  this->dht_prop_type_vector = params.getDHTPropTypeVector();
+  // this->dht_signif_vector = params.getDHTSignifVector();
+  // this->dht_prop_type_vector = params.getDHTPropTypeVector();
+
+  this->dht_signif_vector.resize(key_size, DHT_KEY_SIGNIF_DEFAULT);
+  this->dht_signif_vector[0] = DHT_KEY_SIGNIF_TOTALS;
+  this->dht_signif_vector[1] = DHT_KEY_SIGNIF_TOTALS;
+  this->dht_signif_vector[2] = DHT_KEY_SIGNIF_CHARGE;
+
+  this->dht_prop_type_vector.resize(key_size, DHT_TYPE_DEFAULT);
 }
 
 DHT_Wrapper::~DHT_Wrapper() {
   // free DHT
   DHT_free(dht_object, NULL, NULL);
-  // free fuzzing buffer
-  free(fuzzing_buffer);
+
   poet::freeHashCtx();
 }
 auto DHT_Wrapper::checkDHT(int length, double dt,
@@ -184,17 +190,11 @@ void DHT_Wrapper::printStatistics() {
   }
 }
 
-uint64_t DHT_Wrapper::getHits() { return this->dht_hits; }
-
-uint64_t DHT_Wrapper::getMisses() { return this->dht_miss; }
-
-uint64_t DHT_Wrapper::getEvictions() { return this->dht_evictions; }
-
 std::vector<DHT_Keyelement> DHT_Wrapper::fuzzForDHT(int var_count, void *key,
                                                     double dt) {
   constexpr double zero_val = 10E-14;
 
-  std::vector<DHT_Keyelement> vecFuzz(var_count);
+  std::vector<DHT_Keyelement> vecFuzz(var_count + 1);
   std::memset(&vecFuzz[0], 0, sizeof(DHT_Keyelement) * var_count);
 
   unsigned int i = 0;
@@ -203,10 +203,11 @@ std::vector<DHT_Keyelement> DHT_Wrapper::fuzzForDHT(int var_count, void *key,
   for (i = 0; i < (unsigned int)var_count; i++) {
     double &curr_key = ((double *)key)[i];
     if (curr_key != 0) {
-      if (curr_key < zero_val && this->dht_prop_type_vector[i] == "act") {
+      if (curr_key < zero_val &&
+          this->dht_prop_type_vector[i] == DHT_TYPE_ACT) {
         continue;
       }
-      if (this->dht_prop_type_vector[i] == "ignore") {
+      if (this->dht_prop_type_vector[i] == DHT_TYPE_IGNORE) {
         continue;
       }
       vecFuzz[i] = round_key_element(curr_key, dht_signif_vector[i]);
@@ -214,9 +215,24 @@ std::vector<DHT_Keyelement> DHT_Wrapper::fuzzForDHT(int var_count, void *key,
   }
   // if timestep differs over iterations set current current time step at the
   // end of fuzzing buffer
-  if (dt_differ) {
-    vecFuzz[var_count] = round_key_element(dt, 55);
-  }
+  vecFuzz[var_count] = round_key_element(dt, 55);
 
   return vecFuzz;
 }
+
+void poet::DHT_Wrapper::SetSignifVector(std::vector<uint32_t> signif_vec) {
+  if (signif_vec.size() != this->key_count) {
+    throw std::runtime_error(
+        "Significant vector size mismatches count of key elements.");
+  }
+
+  this->dht_signif_vector = signif_vec;
+}
+void poet::DHT_Wrapper::SetPropTypeVector(std::vector<uint32_t> prop_type_vec) {
+  if (prop_type_vec.size() != this->key_count) {
+    throw std::runtime_error(
+        "Prop type vector size mismatches count of key elements.");
+  }
+
+  this->dht_prop_type_vector = prop_type_vec;
+}
diff --git a/src/HashFunctions.cpp b/src/ChemistryModule/HashFunctions.cpp
similarity index 100%
rename from src/HashFunctions.cpp
rename to src/ChemistryModule/HashFunctions.cpp
diff --git a/src/ChemistryModule/MasterFunctions.cpp b/src/ChemistryModule/MasterFunctions.cpp
new file mode 100644
index 000000000..d5667552f
--- /dev/null
+++ b/src/ChemistryModule/MasterFunctions.cpp
@@ -0,0 +1,360 @@
+#include "PhreeqcRM.h"
+#include "poet/ChemistryModule.hpp"
+
+#include <algorithm>
+#include <cstdint>
+#include <mpi.h>
+#include <stdexcept>
+#include <vector>
+
+std::vector<uint32_t>
+poet::ChemistryModule::MasterGatherWorkerMetrics(int type) const {
+  MPI_Bcast(&type, 1, MPI_INT, 0, this->group_comm);
+
+  uint32_t dummy;
+  std::vector<uint32_t> metrics(this->comm_size);
+
+  MPI_Gather(&dummy, 1, MPI_UINT32_T, metrics.data(), 1, MPI_UINT32_T, 0,
+             this->group_comm);
+
+  metrics.erase(metrics.begin());
+  return metrics;
+}
+
+std::vector<double>
+poet::ChemistryModule::MasterGatherWorkerTimings(int type) const {
+  MPI_Bcast(&type, 1, MPI_INT, 0, this->group_comm);
+
+  double dummy;
+  std::vector<double> timings(this->comm_size);
+
+  MPI_Gather(&dummy, 1, MPI_DOUBLE, timings.data(), 1, MPI_DOUBLE, 0,
+             this->group_comm);
+
+  timings.erase(timings.begin());
+  return timings;
+}
+
+std::vector<double> poet::ChemistryModule::GetWorkerPhreeqcTimings() const {
+  int type = CHEM_PERF;
+  MPI_Bcast(&type, 1, MPI_INT, 0, this->group_comm);
+  return MasterGatherWorkerTimings(WORKER_PHREEQC);
+}
+
+std::vector<double> poet::ChemistryModule::GetWorkerDHTGetTimings() const {
+  int type = CHEM_PERF;
+  MPI_Bcast(&type, 1, MPI_INT, 0, this->group_comm);
+  return MasterGatherWorkerTimings(WORKER_DHT_GET);
+}
+
+std::vector<double> poet::ChemistryModule::GetWorkerDHTFillTimings() const {
+  int type = CHEM_PERF;
+  MPI_Bcast(&type, 1, MPI_INT, 0, this->group_comm);
+  return MasterGatherWorkerTimings(WORKER_DHT_FILL);
+}
+
+std::vector<double> poet::ChemistryModule::GetWorkerIdleTimings() const {
+  int type = CHEM_PERF;
+  MPI_Bcast(&type, 1, MPI_INT, 0, this->group_comm);
+  return MasterGatherWorkerTimings(WORKER_IDLE);
+}
+
+std::vector<uint32_t> poet::ChemistryModule::GetWorkerDHTHits() const {
+  int type = CHEM_PERF;
+  MPI_Bcast(&type, 1, MPI_INT, 0, this->group_comm);
+  return MasterGatherWorkerMetrics(WORKER_DHT_HITS);
+}
+
+std::vector<uint32_t> poet::ChemistryModule::GetWorkerDHTMiss() const {
+  int type = CHEM_PERF;
+  MPI_Bcast(&type, 1, MPI_INT, 0, this->group_comm);
+  return MasterGatherWorkerMetrics(WORKER_DHT_MISS);
+}
+
+std::vector<uint32_t> poet::ChemistryModule::GetWorkerDHTEvictions() const {
+  int type = CHEM_PERF;
+  MPI_Bcast(&type, 1, MPI_INT, 0, this->group_comm);
+  return MasterGatherWorkerMetrics(WORKER_DHT_EVICTIONS);
+}
+
+inline std::vector<double> shuffleField(const std::vector<double> &in_field,
+                                        uint32_t size_per_prop,
+                                        uint32_t prop_count,
+                                        uint32_t wp_count) {
+  std::vector<double> out_buffer(in_field.size());
+  uint32_t write_i = 0;
+  for (uint32_t i = 0; i < wp_count; i++) {
+    for (uint32_t j = i; j < size_per_prop; j += wp_count) {
+      for (uint32_t k = 0; k < prop_count; k++) {
+        out_buffer[(write_i * prop_count) + k] =
+            in_field[(k * size_per_prop) + j];
+      }
+      write_i++;
+    }
+  }
+  return out_buffer;
+}
+
+inline void unshuffleField(const std::vector<double> &in_buffer,
+                           uint32_t size_per_prop, uint32_t prop_count,
+                           uint32_t wp_count, std::vector<double> &out_field) {
+  uint32_t read_i = 0;
+
+  for (uint32_t i = 0; i < wp_count; i++) {
+    for (uint32_t j = i; j < size_per_prop; j += wp_count) {
+      for (uint32_t k = 0; k < prop_count; k++) {
+        out_field[(k * size_per_prop) + j] =
+            in_buffer[(read_i * prop_count) + k];
+      }
+      read_i++;
+    }
+  }
+}
+
+inline void printProgressbar(int count_pkgs, int n_wp, int barWidth = 70) {
+  /* visual progress */
+  double progress = (float)(count_pkgs + 1) / n_wp;
+
+  std::cout << "[";
+  int pos = barWidth * progress;
+  for (int iprog = 0; iprog < barWidth; ++iprog) {
+    if (iprog < pos)
+      std::cout << "=";
+    else if (iprog == pos)
+      std::cout << ">";
+    else
+      std::cout << " ";
+  }
+  std::cout << "] " << int(progress * 100.0) << " %\r";
+  std::cout.flush();
+  /* end visual progress */
+}
+
+inline void poet::ChemistryModule::MasterSendPkgs(
+    worker_list_t &w_list, workpointer_t &work_pointer, int &pkg_to_send,
+    int &count_pkgs, int &free_workers, double dt, uint32_t iteration,
+    const std::vector<uint32_t> &wp_sizes_vector) {
+  /* declare variables */
+  int local_work_package_size;
+
+  /* search for free workers and send work */
+  for (int p = 0; p < this->comm_size - 1; p++) {
+    if (w_list[p].has_work == 0 && pkg_to_send > 0) /* worker is free */ {
+      /* to enable different work_package_size, set local copy of
+       * work_package_size to pre-calculated work package size vector */
+
+      local_work_package_size = (int)wp_sizes_vector[count_pkgs];
+      count_pkgs++;
+
+      /* note current processed work package in workerlist */
+      w_list[p].send_addr = work_pointer.base();
+
+      /* push work pointer to next work package */
+      const uint32_t end_of_wp = local_work_package_size * this->prop_count;
+      std::vector<double> send_buffer(end_of_wp + this->BUFFER_OFFSET);
+      std::copy(work_pointer, work_pointer + end_of_wp, send_buffer.begin());
+
+      work_pointer += end_of_wp;
+
+      // fill send buffer starting with work_package ...
+      // followed by: work_package_size
+      send_buffer[end_of_wp] = (double)local_work_package_size;
+      // current iteration of simulation
+      send_buffer[end_of_wp + 1] = (double)iteration;
+      // size of timestep in seconds
+      send_buffer[end_of_wp + 2] = dt;
+      // current time of simulation (age) in seconds
+      send_buffer[end_of_wp + 3] = this->simtime;
+      // placeholder for work_package_count
+      send_buffer[end_of_wp + 4] = 0.;
+
+      /* ATTENTION Worker p has rank p+1 */
+      // MPI_Send(send_buffer, end_of_wp + BUFFER_OFFSET, MPI_DOUBLE, p + 1,
+      //          LOOP_WORK, this->group_comm);
+      MPI_Send(send_buffer.data(), send_buffer.size(), MPI_DOUBLE, p + 1,
+               LOOP_WORK, this->group_comm);
+
+      /* Mark that worker has work to do */
+      w_list[p].has_work = 1;
+      free_workers--;
+      pkg_to_send -= 1;
+    }
+  }
+}
+
+inline void poet::ChemistryModule::MasterRecvPkgs(worker_list_t &w_list,
+                                                  int &pkg_to_recv,
+                                                  bool to_send,
+                                                  int &free_workers) {
+  /* declare most of the variables here */
+  int need_to_receive = 1;
+  double idle_a, idle_b;
+  int p, size;
+
+  MPI_Status probe_status;
+  // master_recv_a = MPI_Wtime();
+  /* start to loop as long there are packages to recv and the need to receive
+   */
+  while (need_to_receive && pkg_to_recv > 0) {
+    // only of there are still packages to send and free workers are available
+    if (to_send && free_workers > 0)
+      // non blocking probing
+      MPI_Iprobe(MPI_ANY_SOURCE, LOOP_WORK, MPI_COMM_WORLD, &need_to_receive,
+                 &probe_status);
+    else {
+      idle_a = MPI_Wtime();
+      // blocking probing
+      MPI_Probe(MPI_ANY_SOURCE, LOOP_WORK, MPI_COMM_WORLD, &probe_status);
+      idle_b = MPI_Wtime();
+      this->idle_t += idle_b - idle_a;
+    }
+
+    /* if need_to_receive was set to true above, so there is a message to
+     * receive */
+    if (need_to_receive) {
+      p = probe_status.MPI_SOURCE;
+      MPI_Get_count(&probe_status, MPI_DOUBLE, &size);
+      MPI_Recv(w_list[p - 1].send_addr, size, MPI_DOUBLE, p, LOOP_WORK,
+               this->group_comm, MPI_STATUS_IGNORE);
+      w_list[p - 1].has_work = 0;
+      pkg_to_recv -= 1;
+      free_workers++;
+    }
+  }
+}
+
+void poet::ChemistryModule::RunCells() {
+  if (this->is_sequential) {
+    MasterRunSequential();
+    return;
+  }
+
+  MasterRunParallel();
+}
+
+void poet::ChemistryModule::MasterRunSequential() {
+  SetInternalsFromWP(this->field, this->nxyz);
+  PhreeqcRM::RunCells();
+  GetWPFromInternals(this->field, this->nxyz);
+}
+
+void poet::ChemistryModule::MasterRunParallel() {
+  /* declare most of the needed variables here */
+  double chem_a, chem_b;
+  double seq_a, seq_b, seq_c, seq_d;
+  double worker_chemistry_a, worker_chemistry_b;
+  double sim_e_chemistry, sim_f_chemistry;
+  int pkg_to_send, pkg_to_recv;
+  int free_workers;
+  int i_pkgs;
+
+  int ftype = CHEM_WORK_LOOP;
+  PropagateFunctionType(ftype);
+
+  MPI_Barrier(this->group_comm);
+
+  double dt = this->PhreeqcRM::GetTimeStep();
+  static uint32_t iteration = 0;
+
+  /* start time measurement of whole chemistry simulation */
+  chem_a = MPI_Wtime();
+
+  /* start time measurement of sequential part */
+  seq_a = MPI_Wtime();
+
+  const std::vector<uint32_t> wp_sizes_vector =
+      CalculateWPSizesVector(this->n_cells, this->wp_size);
+
+  /* shuffle grid */
+  // grid.shuffleAndExport(mpi_buffer);
+  std::vector<double> mpi_buffer = shuffleField(
+      this->field, this->n_cells, this->prop_count, wp_sizes_vector.size());
+
+  /* setup local variables */
+  pkg_to_send = wp_sizes_vector.size();
+  pkg_to_recv = wp_sizes_vector.size();
+
+  workpointer_t work_pointer = mpi_buffer.begin();
+  worker_list_t worker_list(this->comm_size - 1);
+
+  free_workers = this->comm_size - 1;
+  i_pkgs = 0;
+
+  /* end time measurement of sequential part */
+  seq_b = MPI_Wtime();
+  seq_t += seq_b - seq_a;
+
+  /* start time measurement of chemistry time needed for send/recv loop */
+  worker_chemistry_a = MPI_Wtime();
+
+  /* start send/recv loop */
+  // while there are still packages to recv
+  while (pkg_to_recv > 0) {
+    // print a progressbar to stdout
+    printProgressbar((int)i_pkgs, (int)wp_sizes_vector.size());
+    // while there are still packages to send
+    if (pkg_to_send > 0) {
+      // send packages to all free workers ...
+      MasterSendPkgs(worker_list, work_pointer, pkg_to_send, i_pkgs,
+                     free_workers, dt, iteration, wp_sizes_vector);
+    }
+    // ... and try to receive them from workers who has finished their work
+    MasterRecvPkgs(worker_list, pkg_to_recv, pkg_to_send > 0, free_workers);
+  }
+
+  // Just to complete the progressbar
+  std::cout << std::endl;
+
+  /* stop time measurement of chemistry time needed for send/recv loop */
+  worker_chemistry_b = MPI_Wtime();
+  this->send_recv_t += worker_chemistry_b - worker_chemistry_a;
+
+  /* start time measurement of sequential part */
+  seq_c = MPI_Wtime();
+
+  /* unshuffle grid */
+  // grid.importAndUnshuffle(mpi_buffer);
+  unshuffleField(mpi_buffer, this->n_cells, this->prop_count,
+                 wp_sizes_vector.size(), this->field);
+
+  /* do master stuff */
+
+  /* start time measurement of master chemistry */
+  sim_e_chemistry = MPI_Wtime();
+
+  /* end time measurement of sequential part */
+  seq_d = MPI_Wtime();
+  this->seq_t += seq_d - seq_c;
+
+  /* end time measurement of whole chemistry simulation */
+
+  /* advise workers to end chemistry iteration */
+  for (int i = 1; i < this->comm_size; i++) {
+    MPI_Send(NULL, 0, MPI_DOUBLE, i, LOOP_END, this->group_comm);
+  }
+  chem_b = MPI_Wtime();
+  this->chem_t += chem_b - chem_a;
+
+  this->simtime += dt;
+  iteration++;
+}
+
+void poet::ChemistryModule::MasterLoopBreak() {
+  int type = CHEM_BREAK_MAIN_LOOP;
+  MPI_Bcast(&type, 1, MPI_INT, 0, this->group_comm);
+}
+
+std::vector<uint32_t>
+poet::ChemistryModule::CalculateWPSizesVector(uint32_t n_cells,
+                                              uint32_t wp_size) const {
+  bool mod_pkgs = (n_cells % wp_size) != 0;
+  uint32_t n_packages = (uint32_t)(n_cells / wp_size) + mod_pkgs;
+
+  std::vector<uint32_t> wp_sizes_vector(n_packages, 0);
+
+  for (int i = 0; i < n_cells; i++) {
+    wp_sizes_vector[i % n_packages] += 1;
+  }
+
+  return wp_sizes_vector;
+}
diff --git a/src/ChemistryModule/WorkerFunctions.cpp b/src/ChemistryModule/WorkerFunctions.cpp
new file mode 100644
index 000000000..f535cc982
--- /dev/null
+++ b/src/ChemistryModule/WorkerFunctions.cpp
@@ -0,0 +1,422 @@
+#include "IrmResult.h"
+#include "poet/ChemistryModule.hpp"
+
+#include <cstddef>
+#include <cstdint>
+#include <iomanip>
+#include <iostream>
+#include <mpi.h>
+#include <stdexcept>
+#include <string>
+#include <vector>
+
+inline std::string get_string(int root, MPI_Comm communicator) {
+  int count;
+  MPI_Bcast(&count, 1, MPI_INT, root, communicator);
+
+  char *buffer = new char[count + 1];
+  MPI_Bcast(buffer, count, MPI_CHAR, root, communicator);
+
+  buffer[count] = '\0';
+
+  std::string ret_str(buffer);
+  delete[] buffer;
+
+  return ret_str;
+}
+
+void poet::ChemistryModule::WorkerLoop() {
+  struct worker_s timings;
+
+  // HACK: defining the worker iteration count here, which will increment after
+  // each CHEM_ITER_END message
+  uint32_t iteration = 1;
+  bool loop = true;
+
+  while (loop) {
+    int func_type;
+    PropagateFunctionType(func_type);
+
+    switch (func_type) {
+    case CHEM_INIT: {
+      RunInitFile(get_string(0, this->group_comm));
+      break;
+    }
+    case CHEM_DHT_ENABLE: {
+      bool enable;
+      ChemBCast(&enable, 1, MPI_CXX_BOOL);
+
+      uint32_t size_mb;
+      ChemBCast(&size_mb, 1, MPI_UINT32_T);
+
+      SetDHTEnabled(enable, size_mb);
+      break;
+    }
+    case CHEM_DHT_SIGNIF_VEC: {
+      std::vector<uint32_t> input_vec(this->prop_count);
+      ChemBCast(input_vec.data(), this->prop_count, MPI_UINT32_T);
+
+      SetDHTSignifVector(input_vec);
+      break;
+    }
+    case CHEM_DHT_PROP_TYPE_VEC: {
+      std::vector<uint32_t> input_vec(this->prop_count);
+      ChemBCast(input_vec.data(), this->prop_count, MPI_UINT32_T);
+
+      SetDHTPropTypeVector(input_vec);
+      break;
+    }
+    case CHEM_DHT_SNAPS: {
+      int type;
+      ChemBCast(&type, 1, MPI_INT);
+
+      SetDHTSnaps(type, get_string(0, this->group_comm));
+
+      break;
+    }
+    case CHEM_DHT_READ_FILE: {
+      ReadDHTFile(get_string(0, this->group_comm));
+      break;
+    }
+    case CHEM_WORK_LOOP: {
+      WorkerProcessPkgs(timings, iteration);
+      break;
+    }
+    case CHEM_PERF: {
+      int type;
+      ChemBCast(&type, 1, MPI_INT);
+      if (type < WORKER_DHT_HITS) {
+        WorkerPerfToMaster(type, timings);
+        break;
+      }
+      WorkerMetricsToMaster(type);
+      break;
+    }
+    case CHEM_BREAK_MAIN_LOOP: {
+      WorkerPostSim(iteration);
+      loop = false;
+      break;
+    }
+    default: {
+      throw std::runtime_error("Worker received unknown tag from master.");
+    }
+    }
+  }
+}
+
+void poet::ChemistryModule::WorkerProcessPkgs(struct worker_s &timings,
+                                              uint32_t &iteration) {
+  MPI_Status probe_status;
+  bool loop = true;
+
+  MPI_Barrier(this->group_comm);
+
+  while (loop) {
+    double idle_a = MPI_Wtime();
+    MPI_Probe(0, MPI_ANY_TAG, this->group_comm, &probe_status);
+    double idle_b = MPI_Wtime();
+
+    switch (probe_status.MPI_TAG) {
+    case LOOP_WORK: {
+      timings.idle_t += idle_b - idle_a;
+      int count;
+      MPI_Get_count(&probe_status, MPI_DOUBLE, &count);
+
+      WorkerDoWork(probe_status, count, timings);
+      break;
+    }
+    case LOOP_END: {
+      WorkerPostIter(probe_status, iteration);
+      iteration++;
+      loop = false;
+      break;
+    }
+    }
+  }
+}
+
+void poet::ChemistryModule::WorkerDoWork(MPI_Status &probe_status,
+                                         int double_count,
+                                         struct worker_s &timings) {
+  int local_work_package_size = 0;
+
+  static int counter = 1;
+
+  double dht_get_start, dht_get_end;
+  double phreeqc_time_start, phreeqc_time_end;
+  double dht_fill_start, dht_fill_end;
+
+  uint32_t iteration;
+  double dt;
+  double current_sim_time;
+
+  const uint32_t n_cells_times_props = this->prop_count * this->wp_size;
+  std::vector<double> vecCurrWP(n_cells_times_props + BUFFER_OFFSET);
+  int count = double_count;
+
+  /* receive */
+  MPI_Recv(vecCurrWP.data(), count, MPI_DOUBLE, 0, LOOP_WORK, this->group_comm,
+           MPI_STATUS_IGNORE);
+
+  /* decrement count of work_package by BUFFER_OFFSET */
+  count -= BUFFER_OFFSET;
+
+  /* check for changes on all additional variables given by the 'header' of
+   * mpi_buffer */
+
+  // work_package_size
+  local_work_package_size = vecCurrWP[count];
+
+  // current iteration of simulation
+  iteration = vecCurrWP[count + 1];
+
+  // current timestep size
+  dt = vecCurrWP[count + 2];
+
+  // current simulation time ('age' of simulation)
+  current_sim_time = vecCurrWP[count + 3];
+
+  /* 4th double value is currently a placeholder */
+  // placeholder = mpi_buffer[count+4];
+
+  // std::vector<double> vecCurrWP(
+  //     mpi_buffer,
+  //     mpi_buffer + (local_work_package_size * this->prop_names.size()));
+  vecCurrWP.resize(n_cells_times_props);
+  std::vector<int32_t> vecMappingWP(this->wp_size);
+
+  DHT_ResultObject DHT_Results;
+
+  for (uint32_t i = 0; i < local_work_package_size; i++) {
+    vecMappingWP[i] = i;
+  }
+
+  if (local_work_package_size != this->wp_size) {
+    // std::vector<double> vecFiller(
+    //     (this->wp_size - local_work_package_size) * prop_count, 0);
+    // vecCurrWP.insert(vecCurrWP.end(), vecFiller.begin(), vecFiller.end());
+
+    // set all remaining cells to inactive
+    for (int i = local_work_package_size; i < this->wp_size; i++) {
+      vecMappingWP[i] = -1;
+    }
+  }
+
+  if (dht_enabled) {
+    /* check for values in DHT */
+    dht_get_start = MPI_Wtime();
+    DHT_Results = dht->checkDHT(local_work_package_size, dt, vecCurrWP);
+    dht_get_end = MPI_Wtime();
+
+    DHT_Results.ResultsToMapping(vecMappingWP);
+  }
+
+  phreeqc_time_start = MPI_Wtime();
+
+  WorkerRunWorkPackage(vecCurrWP, vecMappingWP, current_sim_time, dt);
+
+  phreeqc_time_end = MPI_Wtime();
+
+  if (dht_enabled) {
+    DHT_Results.ResultsToWP(vecCurrWP);
+  }
+
+  /* send results to master */
+  MPI_Request send_req;
+  MPI_Isend(vecCurrWP.data(), count, MPI_DOUBLE, 0, LOOP_WORK, MPI_COMM_WORLD,
+            &send_req);
+
+  if (dht_enabled) {
+    /* write results to DHT */
+    dht_fill_start = MPI_Wtime();
+    dht->fillDHT(local_work_package_size, DHT_Results, vecCurrWP);
+    dht_fill_end = MPI_Wtime();
+
+    timings.dht_get += dht_get_end - dht_get_start;
+    timings.dht_fill += dht_fill_end - dht_fill_start;
+  }
+
+  timings.phreeqc_t += phreeqc_time_end - phreeqc_time_start;
+
+  MPI_Wait(&send_req, MPI_STATUS_IGNORE);
+}
+
+void poet::ChemistryModule::WorkerPostIter(MPI_Status &prope_status,
+                                           uint32_t iteration) {
+  MPI_Recv(NULL, 0, MPI_DOUBLE, 0, LOOP_END, this->group_comm,
+           MPI_STATUS_IGNORE);
+  if (this->dht_enabled) {
+    this->dht->printStatistics();
+
+    if (this->dht_snaps_type == DHT_FILES_ITEREND) {
+      WorkerWriteDHTDump(iteration);
+    }
+  }
+}
+void poet::ChemistryModule::WorkerPostSim(uint32_t iteration) {
+  /* before death, submit profiling/timings to master*/
+
+  // double timings_serialized[4];
+  // timings_serialized[0] = timings.phreeqc_t;
+  // timings_serialized[1] = timings.dht_get;
+  // timings_serialized[2] = timings.dht_fill;
+  // timings_serialized[3] = timings.idle_t;
+
+  // // timings
+  // MPI_Send(timings_serialized, 4, MPI_DOUBLE, 0, 0, this->group_comm);
+
+  // // MPI_Send(&phreeqc_count, 1, MPI_INT, 0, TAG_TIMING, MPI_COMM_WORLD);
+  // // MPI_Send(&idle_t, 1, MPI_DOUBLE, 0, TAG_TIMING, MPI_COMM_WORLD);
+
+  // if (this->dht_enabled) {
+  //   // dht_perf
+  //   int dht_perf[3];
+  //   dht_perf[0] = dht->getHits();
+  //   dht_perf[1] = dht->getMisses();
+  //   dht_perf[2] = dht->getEvictions();
+  //   MPI_Send(dht_perf, 3, MPI_INT, 0, 0, this->group_comm);
+  // }
+
+  if (this->dht_enabled && this->dht_snaps_type > DHT_FILES_SIMEND) {
+    WorkerWriteDHTDump(iteration);
+  }
+}
+
+void poet::ChemistryModule::WorkerWriteDHTDump(uint32_t iteration) {
+  std::stringstream out;
+  out << this->dht_file_out_dir << "/iter_" << std::setfill('0') << std::setw(4)
+      << iteration << ".dht";
+  int res = dht->tableToFile(out.str().c_str());
+  if (res != DHT_SUCCESS && this->comm_rank == 2)
+    std::cerr
+        << "CPP: Worker: Error in writing current state of DHT to file.\n";
+  else if (this->comm_rank == 2)
+    std::cout << "CPP: Worker: Successfully written DHT to file " << out.str()
+              << "\n";
+}
+void poet::ChemistryModule::WorkerReadDHTDump(
+    const std::string &dht_input_file) {
+  int res = dht->fileToTable((char *)dht_input_file.c_str());
+  if (res != DHT_SUCCESS) {
+    if (res == DHT_WRONG_FILE) {
+      if (this->comm_rank == 1)
+        std::cerr
+            << "CPP: Worker: Wrong file layout! Continue with empty DHT ...\n";
+    } else {
+      if (this->comm_rank == 1)
+        std::cerr << "CPP: Worker: Error in loading current state of DHT from "
+                     "file. Continue with empty DHT ...\n";
+    }
+  } else {
+    if (this->comm_rank == 2)
+      std::cout << "CPP: Worker: Successfully loaded state of DHT from file "
+                << dht_input_file << "\n";
+  }
+}
+
+IRM_RESULT
+poet::ChemistryModule::WorkerRunWorkPackage(std::vector<double> &vecWP,
+                                            std::vector<int32_t> &vecMapping,
+                                            double dSimTime, double dTimestep) {
+  if (this->wp_size != vecMapping.size()) {
+    return IRM_INVALIDARG;
+  }
+
+  if ((this->wp_size * this->prop_count) != vecWP.size()) {
+    return IRM_INVALIDARG;
+  }
+
+  // check if we actually need to start phreeqc
+  bool bRunPhreeqc = false;
+  for (const auto &aMappingNum : vecMapping) {
+    if (aMappingNum != -1) {
+      bRunPhreeqc = true;
+      break;
+    }
+  }
+
+  if (!bRunPhreeqc) {
+    return IRM_OK;
+  }
+
+  std::vector<double> vecCopy;
+
+  vecCopy = vecWP;
+  for (uint32_t i = 0; i < this->prop_count; i++) {
+    for (uint32_t j = 0; j < this->wp_size; j++) {
+      vecWP[(i * this->wp_size) + j] = vecCopy[(j * this->prop_count) + i];
+    }
+  }
+
+  IRM_RESULT result;
+  this->PhreeqcRM::CreateMapping(vecMapping);
+  this->SetInternalsFromWP(vecWP, this->wp_size);
+
+  this->PhreeqcRM::SetTime(dSimTime);
+  this->PhreeqcRM::SetTimeStep(dTimestep);
+
+  result = this->PhreeqcRM::RunCells();
+
+  this->GetWPFromInternals(vecWP, this->wp_size);
+
+  vecCopy = vecWP;
+  for (uint32_t i = 0; i < this->prop_count; i++) {
+    for (uint32_t j = 0; j < this->wp_size; j++) {
+      vecWP[(j * this->prop_count) + i] = vecCopy[(i * this->wp_size) + j];
+    }
+  }
+
+  return result;
+}
+
+void poet::ChemistryModule::WorkerPerfToMaster(int type,
+                                               const struct worker_s &timings) {
+  switch (type) {
+  case WORKER_PHREEQC: {
+    MPI_Gather(&timings.phreeqc_t, 1, MPI_DOUBLE, NULL, 1, MPI_DOUBLE, 0,
+               this->group_comm);
+    break;
+  }
+  case WORKER_DHT_GET: {
+    MPI_Gather(&timings.dht_get, 1, MPI_DOUBLE, NULL, 1, MPI_DOUBLE, 0,
+               this->group_comm);
+    break;
+  }
+  case WORKER_DHT_FILL: {
+    MPI_Gather(&timings.dht_fill, 1, MPI_DOUBLE, NULL, 1, MPI_DOUBLE, 0,
+               this->group_comm);
+    break;
+  }
+  case WORKER_IDLE: {
+    MPI_Gather(&timings.idle_t, 1, MPI_DOUBLE, NULL, 1, MPI_DOUBLE, 0,
+               this->group_comm);
+    break;
+  }
+  default: {
+    throw std::runtime_error("Unknown perf type in master's message.");
+  }
+  }
+}
+
+void poet::ChemistryModule::WorkerMetricsToMaster(int type) {
+  uint32_t value;
+  switch (type) {
+  case WORKER_DHT_HITS: {
+    value = dht->getHits();
+    break;
+  }
+  case WORKER_DHT_MISS: {
+    value = dht->getMisses();
+    break;
+  }
+  case WORKER_DHT_EVICTIONS: {
+    value = dht->getEvictions();
+    break;
+  }
+  default: {
+    throw std::runtime_error("Unknown perf type in master's message.");
+  }
+  }
+  MPI_Gather(&value, 1, MPI_UINT32_T, NULL, 1, MPI_UINT32_T, 0,
+             this->group_comm);
+}
diff --git a/src/DiffusionModule.cpp b/src/DiffusionModule.cpp
index f6282572e..b5a60ac25 100644
--- a/src/DiffusionModule.cpp
+++ b/src/DiffusionModule.cpp
@@ -25,7 +25,6 @@
 #include <algorithm>
 #include <bits/stdint-intn.h>
 #include <cstdint>
-#include <poet/ChemSimSeq.hpp>
 #include <poet/DiffusionModule.hpp>
 #include <poet/Grid.hpp>
 
diff --git a/src/Grid.cpp b/src/Grid.cpp
index 2fe125d32..ba70e16ee 100644
--- a/src/Grid.cpp
+++ b/src/Grid.cpp
@@ -19,7 +19,9 @@
 */
 
 #include "poet/SimParams.hpp"
+#include <RInside.h>
 #include <Rcpp.h>
+#include <Rcpp/internal/wrap.h>
 #include <algorithm>
 #include <cassert>
 #include <cstdint>
@@ -253,3 +255,20 @@ auto poet::Grid::GetSpeciesByName(std::string name,
   return std::vector<double>(module_memory->mem.begin() + begin_vec,
                              module_memory->mem.begin() + end_vec);
 }
+
+// HACK: Helper function
+void poet::Grid::WriteFieldsToR(RInside &R) {
+
+  for (auto const &elem : this->state_register) {
+    std::string field_name = elem.first;
+    StateMemory *field = elem.second;
+
+    const uint32_t n_cells_per_prop = field->mem.size() / field->props.size();
+
+    R["TMP"] = Rcpp::wrap(field->mem);
+    R["TMP_PROPS"] = Rcpp::wrap(field->props);
+    R.parseEval(std::string(
+        "mysetup$" + field_name + " <- setNames(data.frame(matrix(TMP, nrow=" +
+        std::to_string(n_cells_per_prop) + ")), TMP_PROPS)"));
+  }
+}
diff --git a/src/PhreeqcWrapper.cpp b/src/PhreeqcWrapper.cpp
deleted file mode 100644
index 3b86d42c6..000000000
--- a/src/PhreeqcWrapper.cpp
+++ /dev/null
@@ -1,336 +0,0 @@
-#include "poet/PhreeqcWrapper.hpp"
-#include "IPhreeqc.hpp"
-#include "IrmResult.h"
-#include "PhreeqcRM.h"
-
-#include <algorithm>
-#include <cstdint>
-#include <iterator>
-#include <stdexcept>
-#include <string>
-#include <vector>
-
-poet::PhreeqcWrapper::PhreeqcWrapper(uint32_t inxyz)
-    : PhreeqcRM(inxyz, 1), iWPSize(inxyz) {
-  this->vecDefMapping.resize(inxyz);
-
-  for (uint32_t i = 0; i < inxyz; i++) {
-    this->vecDefMapping[i] = i;
-  }
-}
-
-void poet::PhreeqcWrapper::SetupAndLoadDB(
-    const poet::ChemistryParams &chemPar) {
-  // TODO: hardcoded options ...
-  this->SetErrorHandlerMode(1);
-  this->SetComponentH2O(false);
-  this->SetRebalanceFraction(0.5);
-  this->SetRebalanceByCell(true);
-  this->UseSolutionDensityVolume(false);
-  this->SetPartitionUZSolids(false);
-
-  // Set concentration units
-  // 1, mg/L; 2, mol/L; 3, kg/kgs
-  this->SetUnitsSolution(2);
-  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
-  this->SetUnitsPPassemblage(1);
-  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
-  this->SetUnitsExchange(1);
-  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
-  this->SetUnitsSurface(1);
-  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
-  this->SetUnitsGasPhase(1);
-  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
-  this->SetUnitsSSassemblage(1);
-  // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
-  this->SetUnitsKinetics(1);
-
-  // Set representative volume
-  std::vector<double> rv;
-  rv.resize(this->iWPSize, 1.0);
-  this->SetRepresentativeVolume(rv);
-
-  // Set initial porosity
-  std::vector<double> por;
-  por.resize(this->iWPSize, 1);
-  this->SetPorosity(por);
-
-  // Set initial saturation
-  std::vector<double> sat;
-  sat.resize(this->iWPSize, 1.0);
-  this->SetSaturation(sat);
-
-  // Load database
-  this->LoadDatabase(chemPar.database_path);
-}
-
-void poet::PhreeqcWrapper::InitFromFile(const std::string &strInputFile) {
-  this->RunFile(true, true, false, strInputFile);
-  // MDL: this is run only by the workers
-  this->RunString(true, false, true, "DELETE; -all; PRINT; -warnings 0;");
-
-  this->FindComponents();
-
-  std::vector<int> ic1;
-  ic1.resize(this->iWPSize * 7, -1);
-  // TODO: hardcoded reaction modules
-  for (int i = 0; i < nxyz; i++) {
-    ic1[i] = 1;             // Solution 1
-    ic1[nxyz + i] = 1;      // Equilibrium 1
-    ic1[2 * nxyz + i] = -1; // Exchange none
-    ic1[3 * nxyz + i] = -1; // Surface none
-    ic1[4 * nxyz + i] = -1; // Gas phase none
-    ic1[5 * nxyz + i] = -1; // Solid solutions none
-    ic1[6 * nxyz + i] = 1;  // Kinetics 1
-  }
-
-  this->InitialPhreeqc2Module(ic1);
-
-  // Initial equilibration of cells
-  // double time = 0.0;
-  // double time_step = 0.0;
-  // this->SetTime(time);
-  // this->SetTimeStep(time_step);
-  // this->RunCells();
-
-  this->InitInternals();
-}
-
-void poet::PhreeqcWrapper::InitInternals() {
-  uint32_t sum = 0, curr_count;
-  std::vector<std::string> vecCurrSpecies;
-
-  this->vecSpeciesPerModule.reserve(this->MODULE_COUNT);
-
-  vecCurrSpecies = this->GetComponents();
-  this->vecSpeciesNames.insert(this->vecSpeciesNames.end(),
-                               vecCurrSpecies.begin(), vecCurrSpecies.end());
-  this->vecSpeciesPerModule.push_back(vecCurrSpecies.size());
-
-  vecCurrSpecies = this->GetEquilibriumPhases();
-  this->vecSpeciesNames.insert(this->vecSpeciesNames.end(),
-                               vecCurrSpecies.begin(), vecCurrSpecies.end());
-  this->vecSpeciesPerModule.push_back(vecCurrSpecies.size());
-
-  vecCurrSpecies = this->GetExchangeSpecies();
-  this->vecSpeciesNames.insert(this->vecSpeciesNames.end(),
-                               vecCurrSpecies.begin(), vecCurrSpecies.end());
-  this->vecSpeciesPerModule.push_back(vecCurrSpecies.size());
-
-  vecCurrSpecies = this->GetSurfaceSpecies();
-  this->vecSpeciesNames.insert(this->vecSpeciesNames.end(),
-                               vecCurrSpecies.begin(), vecCurrSpecies.end());
-  this->vecSpeciesPerModule.push_back(vecCurrSpecies.size());
-
-  vecCurrSpecies = this->GetKineticReactions();
-  this->vecSpeciesNames.insert(this->vecSpeciesNames.end(),
-                               vecCurrSpecies.begin(), vecCurrSpecies.end());
-  this->vecSpeciesPerModule.push_back(vecCurrSpecies.size());
-
-  this->iSpeciesCount = this->vecSpeciesNames.size();
-}
-
-auto poet::PhreeqcWrapper::GetSpeciesCount() -> uint32_t {
-  return this->iSpeciesCount;
-}
-
-auto poet::PhreeqcWrapper::GetSpeciesCountByModule()
-    -> const std::vector<uint32_t> & {
-  return this->vecSpeciesPerModule;
-}
-
-auto poet::PhreeqcWrapper::GetSpeciesNamesFull()
-    -> const std::vector<std::string> & {
-  return this->vecSpeciesNames;
-}
-
-void poet::PhreeqcWrapper::SetInternalsFromWP(const std::vector<double> &vecWP,
-                                              uint32_t iCurrWPSize) {
-  uint32_t iCurrElements;
-
-  auto itStart = vecWP.begin();
-  auto itEnd = itStart;
-
-  // this->SetMappingForWP(iCurrWPSize);
-
-  int nchem = this->GetChemistryCellCount();
-
-  iCurrElements = this->vecSpeciesPerModule[0];
-
-  itEnd += iCurrElements * this->iWPSize;
-  std::vector<double> out;
-  this->GetConcentrations(out);
-  this->SetConcentrations(std::vector<double>(itStart, itEnd));
-  itStart = itEnd;
-
-  // Equlibirum Phases
-  if ((iCurrElements = this->vecSpeciesPerModule[1]) != 0) {
-    itEnd += iCurrElements * this->iWPSize;
-    this->GetPPhaseMoles(out);
-    this->SetPPhaseMoles(std::vector<double>(itStart, itEnd));
-    itStart = itEnd;
-  }
-
-  // // NOTE: Block for 'Surface' and 'Exchange' is missing because of missing
-  // // setters @ PhreeqcRM
-  // // ...
-  // // BLOCK_END
-
-  if ((iCurrElements = this->vecSpeciesPerModule[4]) != 0) {
-    itEnd += iCurrElements * this->iWPSize;
-    this->GetKineticsMoles(out);
-    this->SetKineticsMoles(std::vector<double>(itStart, itEnd));
-    itStart = itEnd;
-  }
-}
-void poet::PhreeqcWrapper::GetWPFromInternals(std::vector<double> &vecWP,
-                                              uint32_t iCurrWPSize) {
-  std::vector<double> vecCurrOutput;
-
-  vecWP.clear();
-  vecWP.reserve(this->iSpeciesCount * this->iWPSize);
-
-  this->GetConcentrations(vecCurrOutput);
-  vecWP.insert(vecWP.end(), vecCurrOutput.begin(), vecCurrOutput.end());
-
-  if (this->vecSpeciesPerModule[1] != 0) {
-    this->GetPPhaseMoles(vecCurrOutput);
-    vecWP.insert(vecWP.end(), vecCurrOutput.begin(), vecCurrOutput.end());
-  }
-
-  // NOTE: Block for 'Surface' and 'Exchange' is missing because of missing
-  // Getters @ PhreeqcRM
-  // ...
-  // BLOCK_END
-
-  if (this->vecSpeciesPerModule[4] != 0) {
-    this->GetKineticsMoles(vecCurrOutput);
-    vecWP.insert(vecWP.end(), vecCurrOutput.begin(), vecCurrOutput.end());
-  }
-}
-
-auto poet::PhreeqcWrapper::ReplaceTotalsByPotentials(
-    const std::vector<double> &vecWP, uint32_t iCurrWPSize)
-    -> std::vector<double> {
-
-  uint32_t iPropsPerCell = this->vecSpeciesNames.size();
-
-  int iphreeqcResult;
-  std::vector<double> vecOutput;
-  vecOutput.reserve((iPropsPerCell - 1) * iCurrWPSize);
-
-  auto itCStart = vecWP.begin();
-  auto itCEnd = itCStart + (this->vecSpeciesPerModule[0]);
-  uint32_t iDiff = iPropsPerCell - this->vecSpeciesPerModule[0];
-
-  for (uint32_t i = 0; i < iCurrWPSize; i++) {
-    std::vector<double> vecCIn(itCStart, itCEnd);
-    double pH, pe;
-
-    // FIXME: Hardcoded temperatures and pressures here!
-    IPhreeqc *util_ptr = this->Concentrations2Utility(
-        vecCIn, std::vector<double>(1, 25.0), std::vector<double>(1, 1.0));
-
-    std::string sInput = "SELECTED_OUTPUT " + std::to_string(this->DHT_SELOUT) +
-                         "; -pH; -pe;RUN_CELLS; -cells 1; -time_step 0";
-    iphreeqcResult = util_ptr->RunString(sInput.c_str());
-    if (iphreeqcResult != 0) {
-      throw std::runtime_error("IPhreeqc Utility returned non-zero value: " +
-                               std::to_string(iphreeqcResult));
-    }
-
-    util_ptr->SetCurrentSelectedOutputUserNumber(this->DHT_SELOUT);
-
-    int vtype;
-    static std::string svalue(100, '\0');
-
-    iphreeqcResult = util_ptr->GetSelectedOutputValue2(
-        1, 0, &vtype, &pH, svalue.data(), svalue.capacity());
-    if (iphreeqcResult != 0) {
-      throw std::runtime_error("IPhreeqc Utility returned non-zero value: " +
-                               std::to_string(iphreeqcResult));
-    }
-
-    iphreeqcResult = util_ptr->GetSelectedOutputValue2(
-        1, 1, &vtype, &pe, svalue.data(), svalue.capacity());
-    if (iphreeqcResult != 0) {
-      throw std::runtime_error("IPhreeqc Utility returned non-zero value: " +
-                               std::to_string(iphreeqcResult));
-    }
-
-    vecOutput.insert(vecOutput.end(), vecCIn.begin() + 3, vecCIn.end());
-    vecOutput.push_back(pH);
-    vecOutput.push_back(pe);
-    vecOutput.insert(vecOutput.end(), itCEnd, itCEnd + iDiff);
-
-    itCStart = itCEnd + iDiff;
-    itCEnd = itCStart + (this->vecSpeciesPerModule[0]);
-  }
-
-  return vecOutput;
-}
-
-IRM_RESULT
-poet::PhreeqcWrapper::RunWorkPackage(std::vector<double> &vecWP,
-                                     std::vector<int32_t> &vecMapping,
-                                     double dSimTime, double dTimestep) {
-  if (this->iWPSize != vecMapping.size()) {
-    return IRM_INVALIDARG;
-  }
-
-  if ((this->iWPSize * this->iSpeciesCount) != vecWP.size()) {
-    return IRM_INVALIDARG;
-  }
-
-  // check if we actually need to start phreeqc
-  bool bRunPhreeqc = false;
-  for (const auto &aMappingNum : vecMapping) {
-    if (aMappingNum != -1) {
-      bRunPhreeqc = true;
-      break;
-    }
-  }
-
-  if (!bRunPhreeqc) {
-    return IRM_OK;
-  }
-
-  std::vector<double> vecCopy;
-
-  vecCopy = vecWP;
-  for (uint32_t i = 0; i < this->iSpeciesCount; i++) {
-    for (uint32_t j = 0; j < this->iWPSize; j++) {
-      vecWP[(i * this->iWPSize) + j] = vecCopy[(j * this->iSpeciesCount) + i];
-    }
-  }
-
-  IRM_RESULT result;
-  this->CreateMapping(vecMapping);
-  this->SetInternalsFromWP(vecWP, this->iWPSize);
-  this->SetTime(dSimTime);
-  this->SetTimeStep(dTimestep);
-  result = this->PhreeqcRM::RunCells();
-  this->GetWPFromInternals(vecWP, this->iWPSize);
-
-  vecCopy = vecWP;
-  for (uint32_t i = 0; i < this->iSpeciesCount; i++) {
-    for (uint32_t j = 0; j < this->iWPSize; j++) {
-      vecWP[(j * this->iSpeciesCount) + i] = vecCopy[(i * this->iWPSize) + j];
-    }
-  }
-
-  return result;
-}
-
-inline void poet::PhreeqcWrapper::SetMappingForWP(uint32_t iCurrWPSize) {
-  if (iCurrWPSize == this->iWPSize) {
-    this->CreateMapping(this->vecDefMapping);
-    return;
-  }
-
-  std::vector<int> vecCurrMapping(this->vecDefMapping);
-  for (uint32_t i = iCurrWPSize; i < vecCurrMapping.size(); i++) {
-    vecCurrMapping[i] = -1;
-  }
-  this->CreateMapping(vecCurrMapping);
-}
diff --git a/src/SimParams.cpp b/src/SimParams.cpp
index b8b63c823..c7bb3b30a 100644
--- a/src/SimParams.cpp
+++ b/src/SimParams.cpp
@@ -18,6 +18,7 @@
 ** Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
 */
 
+#include "poet/DHT_Types.hpp"
 #include <bits/stdint-uintn.h>
 #include <poet/SimParams.hpp>
 
@@ -130,7 +131,7 @@ int SimParams::parseFromCmdl(char *argv[], RInside &R) {
     // cout << "CPP: DHT logarithm before rounding: " << ( dht_logarithm ? "ON"
     // : "OFF" ) << endl;
 
-    cmdl("dht-size", DHT_SIZE_PER_PROCESS) >> simparams.dht_size_per_process;
+    cmdl("dht-size", DHT_SIZE_PER_PROCESS_MB) >> simparams.dht_size_per_process;
     // cout << "CPP: DHT size per process (Byte) = " << dht_size_per_process <<
     // endl;
 
@@ -196,17 +197,30 @@ void SimParams::initVectorParams(RInside &R, int col_count) {
     /*Load significance vector from R setup file (or set default)*/
     bool signif_vector_exists = R.parseEval("exists('signif_vector')");
     if (signif_vector_exists) {
-      dht_signif_vector = as<std::vector<int>>(R["signif_vector"]);
-    } else {
-      dht_signif_vector.assign(col_count, simparams.dht_significant_digits);
+      dht_signif_vector = as<std::vector<uint32_t>>(R["signif_vector"]);
     }
 
     /*Load property type vector from R setup file (or set default)*/
     bool prop_type_vector_exists = R.parseEval("exists('prop_type')");
     if (prop_type_vector_exists) {
-      dht_prop_type_vector = as<std::vector<string>>(R["prop_type"]);
-    } else {
-      dht_prop_type_vector.assign(col_count, "act");
+      std::vector<std::string> prop_type_R =
+          as<std::vector<string>>(R["prop_type"]);
+      this->dht_prop_type_vector.clear();
+      this->dht_prop_type_vector.reserve(prop_type_R.size());
+
+      for (const auto &type : prop_type_R) {
+        if (type == "act") {
+          this->dht_prop_type_vector.push_back(DHT_TYPE_ACT);
+          continue;
+        }
+
+        if (type == "ignore") {
+          this->dht_prop_type_vector.push_back(DHT_TYPE_IGNORE);
+          continue;
+        }
+
+        this->dht_prop_type_vector.push_back(DHT_TYPE_DEFAULT);
+      }
     }
 
     if (simparams.world_rank == 0) {
@@ -228,21 +242,6 @@ void SimParams::initVectorParams(RInside &R, int col_count) {
   }
 }
 
-void SimParams::setDtDiffer(bool dt_differ) { simparams.dt_differ = dt_differ; }
-
-t_simparams SimParams::getNumParams() const { return this->simparams; }
-
-std::vector<int> SimParams::getDHTSignifVector() const {
-  return this->dht_signif_vector;
-}
-std::vector<std::string> SimParams::getDHTPropTypeVector() const {
-  return this->dht_prop_type_vector;
-}
-std::string_view SimParams::getDHTFile() const { return this->dht_file; }
-
-std::string_view SimParams::getFilesim() const { return this->filesim; }
-std::string_view SimParams::getOutDir() const { return this->out_dir; }
-
 std::list<std::string> SimParams::validateOptions(argh::parser cmdl) {
   /* store all unknown parameters here */
   std::list<std::string> retList;