diff --git a/bin/.gitkeep b/bin/.gitkeep
deleted file mode 100644
index e69de29bb..000000000
diff --git a/bin/barite_fgcs_2.R b/bin/barite_fgcs_2.R
deleted file mode 100644
index 7d5df92d2..000000000
--- a/bin/barite_fgcs_2.R
+++ /dev/null
@@ -1,123 +0,0 @@
-## Time-stamp: "Last modified 2024-12-11 16:08:11 delucia"
-
-cols <- 1000
-rows <- 1000
-
-dim_cols <- 50
-dim_rows <- 50
-
-ncirc <- 20 ## number of crystals
-rmax <- cols / 10 ## max radius (in nodes)
-
-set.seed(22933)
-
-centers <- cbind(sample(seq_len(cols), ncirc), sample(seq_len(rows), ncirc))
-radii <- sample(seq_len(rmax), ncirc, replace = TRUE)
-mi <- matrix(rep(seq_len(cols), rows), byrow = TRUE, nrow = rows)
-mj <- matrix(rep(seq_len(cols), each = rows), byrow = TRUE, nrow = rows)
-
-tmpl <- lapply(seq_len(ncirc), function(x) which((mi - centers[x, 1])^2 + (mj - centers[x, 2])^2 < radii[x]^2, arr.ind = TRUE))
-
-inds <- do.call(rbind, tmpl)
-grid <- matrix(1, nrow = rows, ncol = cols)
-grid[inds] <- 2
-
-alpha <- matrix(1e-5, ncol = cols, nrow = rows)
-alpha[inds] <- 1e-7
-
-## image(grid, asp=1)
-
-## Define grid configuration for POET model
-grid_setup <- list(
-  pqc_in_file    = "./barite_fgcs_2.pqi",
-  pqc_db_file    = "../barite/db_barite.dat", ## database file
-  grid_def       = grid, ## grid definition, IDs according to the Phreeqc input
-  grid_size      = c(dim_cols, dim_rows), ## grid size in meters
-  constant_cells = c() ## IDs of cells with constant concentration
-)
-
-bound_length <- cols / 10
-
-bound_N <- list(
-  "type"   = rep("constant", bound_length),
-  "sol_id" = rep(3, bound_length),
-  "cell"   = seq(1, bound_length)
-)
-
-bound_W <- list(
-  "type"   = rep("constant", bound_length),
-  "sol_id" = rep(3, bound_length),
-  "cell"   = seq(1, bound_length)
-)
-bound_E <- list(
-  "type"   = rep("constant", bound_length),
-  "sol_id" = rep(4, bound_length),
-  "cell"   = seq(rows - bound_length + 1, rows)
-)
-
-bound_S <- list(
-  "type"   = rep("constant", bound_length),
-  "sol_id" = rep(4, bound_length),
-  "cell"   = seq(cols - bound_length + 1, cols)
-)
-
-diffusion_setup <- list(
-  boundaries = list(
-    "W" = bound_W,
-    "N" = bound_N,
-    "E" = bound_E,
-    "S" = bound_S
-  ),
-  alpha_x = alpha,
-  alpha_y = alpha
-)
-
-dht_species <- c(
-  "H"         = 7,
-  "O"         = 7,
-  "Ba"        = 7,
-  "Cl"        = 7,
-  "S"         = 7,
-  "Sr"        = 7,
-  "Barite"    = 4,
-  "Celestite" = 4
-)
-
-pht_species <- c(
-  "Ba"        = 4,
-  "Cl"        = 3,
-  "S"         = 3,
-  "Sr"        = 3,
-  "Barite"    = 0,
-  "Celestite" = 0
-)
-
-chemistry_setup <- list(
-  dht_species = dht_species,
-  pht_species = pht_species
-)
-
-## Define a setup list for simulation configuration
-setup <- list(
-  Grid = grid_setup, ## Parameters related to the grid structure
-  Diffusion = diffusion_setup, ## Parameters related to the diffusion process
-  Chemistry = chemistry_setup
-)
-
-
-iterations <- 100
-dt <- 200
-checkpoint_interval <- 20
-control_interval <- 20
-mape_threshold <- rep(3.5e-3, 13)
-#out_save <- seq(50, iterations, by = 50)
-
-
-list(
-    timesteps = rep(dt, iterations),
-    store_result = FALSE,
-    #out_save = out_save,
-    checkpoint_interval = checkpoint_interval,
-    control_interval = control_interval,
-    mape_threshold = mape_threshold
-)
diff --git a/bin/barite_fgcs_2.pqi b/bin/barite_fgcs_2.pqi
deleted file mode 100644
index f806d5aac..000000000
--- a/bin/barite_fgcs_2.pqi
+++ /dev/null
@@ -1,49 +0,0 @@
-SOLUTION 1
-  units	mol/kgw
-  water	1
-  temperature	25
-  pH     7.008 
-  pe    10.798
-  S      6.205e-04
-  Sr     6.205e-04
-END
-
-SOLUTION 2
-  units	mol/kgw
-  water	1
-  temperature	25
-  pH     7.008 
-  pe    10.798
-  S      6.205e-04
-  Sr     6.205e-04
-KINETICS 2
-  Barite
-    -m 0.00
-    -parms 50.  # reactive surface area
-    -tol 1e-9
-  Celestite
-    -m 1
-    -parms 10.0  # reactive surface area
-    -tol 1e-9
-END
-
-SOLUTION 3
-  units mol/kgw
-  water 1
-  temperature 25
-  Ba 0.1
-  Cl 0.2
-END
-
-SOLUTION 4
-  units mol/kgw
-  water 1
-  temperature 25
-  Ba 0.2
-  Cl 0.4
-END
-
-
-RUN_CELLS
-  -cells 1 2 3 4
-END
diff --git a/bin/barite_fgcs_2.qs2 b/bin/barite_fgcs_2.qs2
deleted file mode 100644
index ba3f3c28e..000000000
Binary files a/bin/barite_fgcs_2.qs2 and /dev/null differ
diff --git a/bin/dol.pqi b/bin/dol.pqi
deleted file mode 100644
index 30a6674d7..000000000
--- a/bin/dol.pqi
+++ /dev/null
@@ -1,43 +0,0 @@
-SOLUTION 1
-    units	mol/kgw
-    water	1
-    temperature	25
-    pH	7
-    pe	4
-PURE 1
-    Calcite 0.0 1
-END
-
-RUN_CELLS 
-    -cells 1
-
-COPY solution 1 2
-
-PURE 2
-    O2g -0.1675 10
-KINETICS 2
-    Calcite
-    -m      0.000207
-    -parms  0.05
-    -tol    1e-10
-    Dolomite
-    -m      0.0
-    -parms  0.005
-    -tol    1e-10
-END
-
-SOLUTION 3
-    units	mol/kgw
-    water 1
-    temp 25 
-    Mg 0.001
-    Cl 0.002
-END
-
-SOLUTION 4
-    units mol/kgw 
-    water 1
-    temp 25
-    Mg 0.002
-    Cl 0.004
-END
diff --git a/bin/dolo_fgcs_3.R b/bin/dolo_fgcs_3.R
deleted file mode 100644
index aba2577e0..000000000
--- a/bin/dolo_fgcs_3.R
+++ /dev/null
@@ -1,135 +0,0 @@
-rows <- 400
-cols <- 400
-
-grid_def <- matrix(2, nrow = rows, ncol = cols)
-
-# Define grid configuration for POET model
-grid_setup <- list(
-    pqc_in_file = "./dolo_fgcs.pqi",
-    pqc_db_file = "./phreeqc_kin.dat", # Path to the database file for Phreeqc
-    grid_def = grid_def, # Definition of the grid, containing IDs according to the Phreeqc input script
-    grid_size = c(5, 5), # Size of the grid in meters
-    constant_cells = c() # IDs of cells with constant concentration
-)
-
-bound_def_we <- list(
-    "type" = rep("constant", rows),
-    "sol_id" = rep(1, rows),
-    "cell" = seq(1, rows)
-)
-
-bound_def_ns <- list(
-    "type" = rep("constant", cols),
-    "sol_id" = rep(1, cols),
-    "cell" = seq(1, cols)
-)
-
-diffusion_setup <- list(
-    boundaries = list(
-        "W" = bound_def_we,
-        "E" = bound_def_we,
-        "N" = bound_def_ns,
-        "S" = bound_def_ns
-    ),
-    inner_boundaries = list(
-        "row" = floor(rows / 2),
-        "col" = floor(cols / 2),
-        "sol_id" = c(3)
-    ),
-    alpha_x = 1e-6,
-    alpha_y = 1e-6
-)
-
-check_sign_cal_dol_dht <- function(old, new) {
-    if ((old["Calcite"] == 0) != (new["Calcite"] == 0)) {
-        return(TRUE)
-    }
-    if ((old["Dolomite"] == 0) != (new["Dolomite"] == 0)) {
-        return(TRUE)
-    }
-    return(FALSE)
-}
-
-check_sign_cal_dol_interp <- function(to_interp, data_set) {
-    dht_species <- c(
-        "H" = 3,
-        "O" = 3,
-        "C" = 6,
-        "Ca" = 6,
-        "Cl" = 3,
-        "Mg" = 5,
-        "Calcite" = 4,
-        "Dolomite" = 4
-    )
-    data_set <- as.data.frame(do.call(rbind, data_set), check.names = FALSE, optional = TRUE)
-    names(data_set) <- names(dht_species)
-    cal <- (data_set$Calcite == 0) == (to_interp["Calcite"] == 0)
-    dol <- (data_set$Dolomite == 0) == (to_interp["Dolomite"] == 0)
-
-    cal_dol_same_sig <- cal == dol
-    return(rev(which(!cal_dol_same_sig)))
-}
-
-check_neg_cal_dol <- function(result) {
-    neg_sign <- (result["Calcite"] < 0) || (result["Dolomite"] < 0)
-    return(neg_sign)
-}
-
-# Optional when using Interpolation (example with less key species and custom
-# significant digits)
-
-pht_species <- c(
-    "C"  = 3,
-    "Ca" = 3,
-    "Mg" = 3,
-    "Cl" = 3,
-    "Calcite" = 3,
-    "Dolomite" = 3
-)
-
-
-dht_species <- c(
-        "H" = 3,
-        "O" = 3,
-        "C" = 6,
-        "Ca" = 6,
-        "Cl" = 3,
-        "Mg" = 5,
-        "Calcite" = 4,
-        "Dolomite" = 4)
-
-chemistry_setup <- list(
-    dht_species = dht_species,
-    pht_species = pht_species,
-    hooks = list(
-        dht_fill = check_sign_cal_dol_dht,
-        interp_pre = check_sign_cal_dol_interp,
-        interp_post = check_neg_cal_dol
-    )
-)
-
-# Define a setup list for simulation configuration
-setup <- list(
-    Grid = grid_setup, # Parameters related to the grid structure
-    Diffusion = diffusion_setup, # Parameters related to the diffusion process
-    Chemistry = chemistry_setup # Parameters related to the chemistry process
-)
-
-iterations <- 5000
-dt <- 200
-checkpoint_interval <- 100
-control_interval <- 100
-mape_threshold <- rep(3.5e-3, 13)
-mape_threshold[5] <- 1 #Charge
-out_save <- seq(1000, iterations, by = 1000)
-out_save = c(seq(1, 10), seq(10, 100, by= 10), seq(200, iterations, by=100))
-
-
-list(
-    timesteps = rep(dt, iterations),
-    store_result = FALSE,
-    out_save = out_save,
-    checkpoint_interval = checkpoint_interval,
-    control_interval = control_interval,
-    mape_threshold = mape_threshold
-)
\ No newline at end of file
diff --git a/bin/dolo_fgcs_3.qs2 b/bin/dolo_fgcs_3.qs2
deleted file mode 100644
index 03ab6ea88..000000000
Binary files a/bin/dolo_fgcs_3.qs2 and /dev/null differ
diff --git a/bin/phreeqc_kin.dat b/bin/phreeqc_kin.dat
deleted file mode 100644
index 01d5bf516..000000000
--- a/bin/phreeqc_kin.dat
+++ /dev/null
@@ -1,1307 +0,0 @@
-### This is the standard "phreeqc.dat" stripped of EXCHANGE and
-### SURFACE and with the RATES for Calcite and Dolomite to use with
-### RedModRphree
-
-### Time-stamp: "Last modified 2023-05-23 10:35:56 mluebke"
-
-# PHREEQC.DAT for calculating pressure dependence of reactions, with
-#   molal volumina of aqueous species and of minerals, and
-#   critical temperatures and pressures of gases used in Peng-Robinson's EOS.
-# Details are given at the end of this file.
-
-SOLUTION_MASTER_SPECIES
-#
-#element	species	alk	gfw_formula	element_gfw
-#
-H		H+	-1.0	H		1.008
-H(0)		H2	0	H
-H(1)		H+	-1.0	0
-E		e-	0	0.0		0
-O		H2O	0	O		16.0
-O(0)		O2	0	O
-O(-2)		H2O	0	0
-Ca		Ca+2	0	Ca		40.08
-Mg		Mg+2	0	Mg		24.312
-Na		Na+	0	Na		22.9898
-K		K+	0	K		39.102
-Fe		Fe+2	0	Fe		55.847
-Fe(+2)		Fe+2	0	Fe
-Fe(+3)		Fe+3	-2.0	Fe
-Mn		Mn+2	0	Mn		54.938
-Mn(+2)		Mn+2	0	Mn
-Mn(+3)		Mn+3	0	Mn
-Al		Al+3	0	Al		26.9815
-Ba		Ba+2	0	Ba		137.34
-Sr		Sr+2	0	Sr		87.62
-Si		H4SiO4	0	SiO2		28.0843
-Cl		Cl-	0	Cl		35.453
-C		CO3-2	2.0	HCO3		12.0111
-C(+4)		CO3-2	2.0	HCO3
-C(-4)		CH4	0	CH4
-Alkalinity	CO3-2	1.0	Ca0.5(CO3)0.5	50.05
-S		SO4-2	0	SO4		32.064
-S(6)		SO4-2	0	SO4
-S(-2)		HS-	1.0	S
-N		NO3-	0	N		14.0067
-N(+5)		NO3-	0	N
-N(+3)		NO2-	0	N
-N(0)		N2	0	N
-N(-3)	        NH4+	0	N		14.0067
-#Amm		AmmH+	0	AmmH		17.0
-B		H3BO3	0	B		10.81
-P		PO4-3	2.0	P		30.9738
-F		F-	0	F		18.9984
-Li		Li+	0	Li		6.939
-Br		Br-	0	Br		79.904
-Zn		Zn+2	0	Zn		65.37
-Cd		Cd+2	0	Cd		112.4
-Pb		Pb+2	0	Pb		207.19
-Cu		Cu+2	0	Cu		63.546
-Cu(+2)		Cu+2	0	Cu
-Cu(+1)		Cu+1	0	Cu
-# redox-uncoupled gases
-Hdg		Hdg	0	Hdg		2.016 # H2 gas
-Oxg		Oxg	0	Oxg		32 # O2 gas
-Mtg		Mtg	0	Mtg		16.032 # CH4 gas
-Sg		H2Sg	1.0	H2Sg		34.08
-Ntg		Ntg	0	Ntg		28.0134 # N2 gas
-
-SOLUTION_SPECIES
-H+ = H+
-	-gamma	9.0	0
-	-dw	 9.31e-9
-e- = e-
-H2O = H2O
-Ca+2 = Ca+2
-	-gamma	5.0	0.1650
-	-dw	 0.793e-9
-	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # ref. 1
-Mg+2 = Mg+2
-	-gamma	5.5	0.20
-	-dw	 0.705e-9
-	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1 # ref. 1
-Na+ = Na+
-	-gamma	4.0	 0.075
-	-gamma	4.08 0.082 # halite solubility
-	-dw	 1.33e-9
-	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566 # ref. 1
-# for calculating densities (rho) when I > 3...
-	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
-K+ = K+
-	-gamma	3.5	0.015
-	-dw	 1.96e-9
-	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1 # ref. 1
-Fe+2 = Fe+2
-	-gamma	6.0	0
-	-dw	 0.719e-9
-	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1 # ref. 1
-Mn+2 = Mn+2
-	-gamma	6.0	0
-	-dw	 0.688e-9
-	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
-Al+3 = Al+3
-	-gamma	9.0	0
-	-dw	 0.559e-9
-	-Vm   -2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
-Ba+2 = Ba+2
-	-gamma  5.0  0
-	-gamma	4.0  0.153 # Barite solubility
-	-dw 0.848e-9
-	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1 # ref. 1
-Sr+2 = Sr+2
-	-gamma	5.260	0.121
-	-dw	 0.794e-9
-	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97 # ref. 1
-H4SiO4 = H4SiO4
-	-dw	 1.10e-9
-	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
-Cl- = Cl-
-	-gamma	3.5	  0.015
-	-gamma	3.63  0.017 # cf. pitzer.dat
-	-dw	 2.03e-9
-	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1 # ref. 1
-CO3-2 = CO3-2
-	-gamma	5.4	0
-	-dw	 0.955e-9
-	-Vm  5.95  0  0  -5.67  6.85  0  1.37  106  -0.0343  1 # ref. 1
-SO4-2 = SO4-2
-	-gamma	5.0	-0.04
-	-dw	 1.07e-9
-	-Vm  8.0  2.3  -46.04  6.245  3.82  0  0  0  0  1 # ref. 1
-NO3- = NO3-
-	-gamma	3.0	0
-	-dw	 1.9e-9
-	-Vm  6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1 # ref. 1
-#AmmH+ = AmmH+
-#	-gamma	2.5	0
-#	-dw	 1.98e-9
-#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1
-H3BO3 = H3BO3
-	-dw	1.1e-9
-	-Vm 7.0643  8.8547  3.5844  -3.1451 -.2000  # supcrt
-PO4-3 = PO4-3
-	-gamma	4.0	0
-	-dw	 0.612e-9
-	-Vm   1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1 # ref. 2
-F- = F-
-	-gamma	3.5	0
-	-dw	 1.46e-9
-	-Vm   0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1 # ref. 2
-Li+ = Li+
-	-gamma	6.0	0
-	-dw	 1.03e-9
-	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
-Br- = Br-
-	-gamma	3.0	0
-	-dw	 2.01e-9
-	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2
-Zn+2 = Zn+2
-	-gamma	5.0	0
-	-dw	 0.715e-9
-	-Vm  -1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11 # ref. 2
-Cd+2 = Cd+2
-	-dw	 0.717e-9
-	-Vm   1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1 # ref. 2
-Pb+2 = Pb+2
-	-dw	 0.945e-9
-	-Vm  -.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
-Cu+2 = Cu+2
-	-gamma	6.0	0
-	-dw	 0.733e-9
-	-Vm   -1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1 # ref. 2
-# redox-uncoupled gases
-Hdg = Hdg # H2
-	-dw	 5.13e-9
-	-Vm 6.52  0.78  0.12 # supcrt
-Oxg = Oxg # O2
-	-dw	 2.35e-9
-	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
-Mtg = Mtg # CH4
-	-dw	 1.85e-9
-	-Vm 7.7 # CH4 solubility, 25-100C, 1-700atm
-Ntg = Ntg # N2
-	-dw	 1.96e-9
-	-Vm 7 # Pray et al., 1952, IEC 44. 1146
-H2Sg = H2Sg # H2S
-	-dw	 2.1e-9
-	-Vm  7.81  2.96  -0.46 # supcrt
-# aqueous species
-H2O = OH- + H+
-	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
-	-gamma	3.5	0
-	-dw	 5.27e-9
-	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
-2 H2O = O2 + 4 H+ + 4 e-
-	-log_k	-86.08
-	-delta_h 134.79 kcal
-	-dw	 2.35e-9
-	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
-2 H+ + 2 e- = H2
-	-log_k	-3.15
-	-delta_h -1.759 kcal
-	-dw	 5.13e-9
-	-Vm 6.52  0.78  0.12 # supcrt
-CO3-2 + H+ = HCO3-
-	-log_k	10.329
-	-delta_h -3.561	kcal
-	-analytic	107.8871	0.03252849	-5151.79	-38.92561	563713.9
-	-gamma	5.4	0
-	-dw	 1.18e-9
-	-Vm  8.472  0  -11.5  0  1.56  0  0  146  3.16e-3  1 # ref. 1
-CO3-2 + 2 H+ = CO2 + H2O
-	-log_k	16.681
-	-delta_h -5.738	kcal
-	-analytic	464.1965	0.09344813	-26986.16	-165.75951	2248628.9
-	-dw	 1.92e-9
-	-Vm  20.85  -46.93  -79.0  27.9  -0.193 # ref. 1
-CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-	-log_k	41.071
-	-delta_h -61.039 kcal
-	-dw	 1.85e-9
-	-Vm 7.7
-SO4-2 + H+ = HSO4-
-	-log_k	1.988
-	-delta_h 3.85	kcal
-	-analytic	-56.889	0.006473	2307.9	19.8858
-	-dw	 1.33e-9
-	-Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # ref. 1
-HS- = S-2 + H+
-	-log_k	-12.918
-	-delta_h 12.1	kcal
-	-gamma	5.0	0
-	-dw	 0.731e-9
-SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
-	-log_k	33.65
-	-delta_h -60.140 kcal
-	-gamma	3.5	0
-	-dw	 1.73e-9
-	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
-HS- + H+ = H2S
-	-log_k	6.994
-	-delta_h -5.30	kcal
-	-analytical  -11.17  0.02386  3279.0
-	-dw	 2.1e-9
-	-Vm  7.81  2.96  -0.46 # supcrt
-H2Sg = HSg- + H+
-	-log_k	-6.994
-	-delta_h 5.30	kcal
-	-analytical  11.17  -0.02386  -3279.0
-	-dw	 2.1e-9
-	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
-NO3- + 2 H+ + 2 e- = NO2- + H2O
-	-log_k	28.570
-	-delta_h -43.760 kcal
-	-gamma	3.0	0
-	-dw	 1.91e-9
-	-Vm  5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt
-2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
-	-log_k	207.08
-	-delta_h -312.130	kcal
-	-dw	 1.96e-9
-	-Vm 7 # Pray et al., 1952, IEC 44. 1146
-NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-	-log_k	119.077
-	-delta_h -187.055	kcal	
-	-gamma	2.5	0
-	-dw	 1.98e-9
-	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1
-#AmmH+ = AmmH+
-#	-gamma	2.5	0.0
-#	-dw	 1.98e-9
-#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # supcrt modified		
-NH4+ = NH3 + H+
-	-log_k	-9.252
-	-delta_h 12.48	kcal
-	-analytic  0.6322  -0.001225  -2835.76
-	-dw	 2.28e-9
-	-Vm   6.69  2.8  3.58  -2.88  1.43 # ref. 2
-#AmmH+ = Amm + H+
-#	-log_k	-9.252
-#	-delta_h 12.48	kcal
-#	-analytic  0.6322  -0.001225  -2835.76
-#	-dw	 2.28e-9
-#	-Vm   6.69  2.8  3.58  -2.88  1.43 # ref. 2
-NH4+ + SO4-2 = NH4SO4-
-	log_k	1.11	
-	-Vm   14.0  0  -35.2  0  0  0  12.3  0  -0.141  1 # ref. 2
-#AmmH+ + SO4-2 = AmmHSO4-
-#	-log_k	1.11
-#	-Vm   14.0  0  -35.2  0  0  0  12.3  0  -0.141  1 # ref. 2
-H3BO3 = H2BO3- + H+
-	-log_k	-9.24
-	-delta_h 3.224	kcal
-H3BO3 + F- = BF(OH)3-
-	-log_k	-0.4
-	-delta_h 1.850	kcal
-H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
-	-log_k	7.63
-	-delta_h 1.618	kcal
-H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
-	-log_k	13.67
-	-delta_h -1.614	kcal
-H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
-	-log_k	20.28
-	-delta_h -1.846	kcal
-PO4-3 + H+ = HPO4-2
-	-log_k	12.346
-	-delta_h -3.530	kcal
-	-gamma	5.0	0
-	-dw	0.69e-9
-	-Vm   3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1 # ref. 2
-PO4-3 + 2 H+ = H2PO4-
-	-log_k	19.553
-	-delta_h -4.520	kcal
-	-gamma	5.4	0
-	-dw	 0.846e-9
-	-Vm   5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1 # ref. 2
-PO4-3 + 3H+ = H3PO4
-	log_k	21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
-	delta_h	-10.1	kJ
-	-Vm   7.47  12.4  6.29  -3.29  0 # ref. 2
-H+ + F- = HF
-	-log_k	3.18
-	-delta_h 3.18	kcal
-	-analytic	-2.033	0.012645	429.01
-	-Vm  3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt
-H+ + 2 F- = HF2-
-	-log_k	3.76
-	-delta_h 4.550	kcal
-	-Vm  5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt
-Ca+2 + H2O = CaOH+ + H+
-	-log_k	-12.78
-Ca+2 + CO3-2 = CaCO3
-	-log_k	3.224
-	-delta_h 3.545	kcal
-	-analytic	-1228.732	-0.299440	35512.75	485.818
-	-dw 4.46e-10	# complexes: calc'd with the Pikal formula
-	-Vm  -.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
-Ca+2 + CO3-2 + H+ = CaHCO3+
-	-log_k	11.435
-	-delta_h -0.871	kcal
-	-analytic	1317.0071	0.34546894	-39916.84	-517.70761	563713.9
-	-gamma	6.0	0
-	-dw 5.06e-10
-	-Vm  3.1911  .0104  5.7459  -2.7794  .3084 5.4 # supcrt
-Ca+2 + SO4-2 = CaSO4
-	-log_k	2.25
-	-delta_h 1.325	kcal
-	-dw 4.71e-10
-	-Vm  2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
-Ca+2 + HSO4- = CaHSO4+
-	-log_k	  1.08
-Ca+2 + PO4-3 = CaPO4-
-	-log_k	6.459
-	-delta_h 3.10	kcal
-	-gamma  5.4  0.0 
-Ca+2 + HPO4-2 = CaHPO4
-	-log_k	2.739
-	-delta_h 3.3 kcal
-Ca+2 + H2PO4- = CaH2PO4+
-	-log_k	1.408
-	-delta_h 3.4 kcal
-	-gamma  5.4  0.0 
-# Ca+2 + F- = CaF+
-	# -log_k	0.94
-	# -delta_h 4.120	kcal
-	# -gamma  5.5  0.0 
-	# -Vm  .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
-Mg+2 + H2O = MgOH+ + H+
-	-log_k	-11.44
-	-delta_h 15.952 kcal
-	-gamma	6.5	0
-Mg+2 + CO3-2 = MgCO3
-	-log_k	2.98
-	-delta_h 2.713	kcal
-	-analytic	0.9910	0.00667
-	-dw 4.21e-10
-	-Vm  -.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
-Mg+2 + H+ + CO3-2 = MgHCO3+
-	-log_k	11.399
-	-delta_h -2.771	kcal
-	-analytic	48.6721	0.03252849	-2614.335	-18.00263	563713.9
-	-gamma	4.0	0
-	-dw 4.78e-10
-	-Vm  2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
-Mg+2 + SO4-2 = MgSO4
-	-log_k	2.37
-	-delta_h 4.550	kcal
-	-dw 4.45e-10
-	-Vm  2.4  -0.97  6.1  -2.74  # est'd
-Mg+2 + PO4-3 = MgPO4-
-	-log_k	6.589
-	-delta_h 3.10	kcal
-	-gamma	5.4	0
-Mg+2 + HPO4-2 = MgHPO4
-	-log_k	2.87
-	-delta_h 3.3 kcal
-Mg+2 + H2PO4- = MgH2PO4+
-	-log_k	1.513
-	-delta_h 3.4 kcal
-	-gamma	5.4	0
-Mg+2 + F- = MgF+
-	-log_k	1.82
-	-delta_h 3.20	kcal
-	-gamma	4.5	0
-	-Vm  .6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
-Na+ + OH- = NaOH
-	-log_k	-10 # remove this complex
-Na+ + CO3-2 = NaCO3-
-	-log_k	1.27
-	-delta_h 8.91 kcal
-	-dw 5.85e-10
-	-Vm  3.89  -8.23e-4  20  -9.44  3.02  9.05e-3  3.07  0  0.0233  1 # ref. 1
-Na+ + HCO3- = NaHCO3
-	-log_k  -0.25
-	-delta_h  -1 kcal
-	-dw 6.73e-10
-	-Vm  0.431 # ref. 1
-Na+ + SO4-2 = NaSO4-
-	-log_k	0.7
-	-delta_h 1.120	kcal
-	-gamma	5.4	0
-	-dw 6.18e-10
-	-Vm  1e-5  16.4  -0.0678  -1.05  4.14  0  6.86  0  0.0242  0.53 # ref. 1
-Na+ + HPO4-2 = NaHPO4-
-	-log_k	0.29
-	-gamma	5.4	0
-	-Vm    5.2  8.1  13  -3  0.9  0  0  1.62e-2  1 # ref. 2
-Na+ + F- = NaF
-	-log_k	-0.24
-	-Vm  2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
-K+ + SO4-2 = KSO4-
-	-log_k	0.85
-	-delta_h 2.250	kcal
-	-analytical  3.106  0.0  -673.6
-	-gamma	5.4	0
-	-dw 7.46e-10
-	-Vm  6.8  7.06 3.0   -2.07  1.1  0  0  0  0  1 # ref. 1
-K+ + HPO4-2 = KHPO4-
-	-log_k	0.29
-	-gamma	5.4	0
-	-Vm   5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1 # ref. 2
-Fe+2 + H2O = FeOH+ + H+
-	-log_k	-9.5
-	-delta_h 13.20	kcal
-	-gamma	5.0	0
-Fe+2 + 3H2O = Fe(OH)3- + 3H+ 
-	-log_k -31.0
-	-delta_h 30.3 kcal
-	-gamma  5.0 0
-Fe+2 + Cl- = FeCl+
-	-log_k	0.14
-Fe+2 + CO3-2 = FeCO3
-	-log_k	4.38
-Fe+2 + HCO3- = FeHCO3+
-	-log_k	2.0
-Fe+2 + SO4-2 = FeSO4
-	-log_k	2.25
-	-delta_h 3.230	kcal
-	-Vm   -13  0  123 # ref. 2
-Fe+2 + HSO4- = FeHSO4+
-	-log_k	1.08
-Fe+2 + 2HS- = Fe(HS)2
-	-log_k	8.95
-Fe+2 + 3HS- = Fe(HS)3-
-	-log_k	10.987
-Fe+2 + HPO4-2 = FeHPO4
-	-log_k	3.6
-Fe+2 + H2PO4- = FeH2PO4+
-	-log_k	2.7
-	-gamma	5.4	0
-Fe+2 + F- = FeF+
-	-log_k	1.0
-Fe+2 = Fe+3 + e-
-	-log_k	-13.02
-	-delta_h 9.680	kcal
-	-gamma	9.0	0
-Fe+3 + H2O = FeOH+2 + H+
-	-log_k	-2.19
-	-delta_h 10.4	kcal
-	-gamma	5.0	0
-Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
-	-log_k	-5.67
-	-delta_h 17.1	kcal
-	-gamma	5.4	0
-Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
-	-log_k	-12.56
-	-delta_h 24.8	kcal
-Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
-	-log_k	-21.6
-	-delta_h 31.9	kcal
-	-gamma	5.4	0
-Fe+2 + 2H2O = Fe(OH)2 + 2H+ 
-	-log_k  -20.57
-	-delta_h 28.565 kcal  
-2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
-	-log_k	-2.95
-	-delta_h 13.5	kcal
-3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
-	-log_k	-6.3
-	-delta_h 14.3	kcal
-Fe+3 + Cl- = FeCl+2
-	-log_k	1.48
-	-delta_h 5.6	kcal
-	-gamma	5.0	0
-Fe+3 + 2 Cl- = FeCl2+
-	-log_k	2.13
-	-gamma	5.0	0
-Fe+3 + 3 Cl- = FeCl3
-	-log_k	1.13
-Fe+3 + SO4-2 = FeSO4+
-	-log_k	4.04
-	-delta_h 3.91	kcal
-	-gamma	5.0	0
-Fe+3 + HSO4- = FeHSO4+2
-	-log_k	2.48
-Fe+3 + 2 SO4-2 = Fe(SO4)2-
-	-log_k	5.38
-	-delta_h 4.60	kcal
-Fe+3 + HPO4-2 = FeHPO4+
-	-log_k	5.43
-	-delta_h 5.76	kcal
-	-gamma	5.0	0
-Fe+3 + H2PO4- = FeH2PO4+2
-	-log_k	5.43
-	-gamma	5.4	0
-Fe+3 + F- = FeF+2
-	-log_k	6.2
-	-delta_h 2.7	kcal
-	-gamma	5.0	0
-Fe+3 + 2 F- = FeF2+
-	-log_k	10.8
-	-delta_h 4.8	kcal
-	-gamma	5.0	0
-Fe+3 + 3 F- = FeF3
-	-log_k	14.0
-	-delta_h 5.4	kcal
-Mn+2 + H2O = MnOH+ + H+
-	-log_k	-10.59
-	-delta_h 14.40	kcal
-	-gamma	5.0	0
-Mn+2 + 3H2O = Mn(OH)3- + 3H+ 
-	-log_k  -34.8
-	-gamma	5.0	0
-Mn+2 + Cl- = MnCl+
-	-log_k	0.61
-	-gamma	5.0	0
-	-Vm   7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1 # ref. 2
-Mn+2 + 2 Cl- = MnCl2
-	-log_k	0.25
-	-Vm   1e-5  0  144 # ref. 2
-Mn+2 + 3 Cl- = MnCl3-
-	-log_k	-0.31
-	-gamma	5.0	0
-	-Vm   11.8  0  0  0  2.4  0  0  0  3.6e-2  1 # ref. 2
-Mn+2 + CO3-2 = MnCO3
-	-log_k	4.9
-Mn+2 + HCO3- = MnHCO3+
-	-log_k	1.95
-	-gamma	5.0	0
-Mn+2 + SO4-2 = MnSO4
-	-log_k	2.25
-	-delta_h 3.370	kcal
-	-Vm  -1.31  -1.83  62.3  -2.7 # ref. 2
-Mn+2 + 2 NO3- = Mn(NO3)2
-	-log_k	0.6
-	-delta_h -0.396	kcal
-	-Vm  6.16  0  29.4  0  0.9 # ref. 2
-Mn+2 + F- = MnF+
-	-log_k	0.84
-	-gamma	5.0	0
-Mn+2 = Mn+3 + e-
-	-log_k	-25.51
-	-delta_h 25.80	kcal
-	-gamma	9.0	0
-Al+3 + H2O = AlOH+2 + H+
-	-log_k	-5.0
-	-delta_h 11.49	kcal
-	-analytic	-38.253	0.0	-656.27	14.327
-	-gamma	5.4	0
-	-Vm   -1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353.
-Al+3 + 2 H2O = Al(OH)2+ + 2 H+
-	-log_k	-10.1
-	-delta_h 26.90	kcal
-	-gamma	5.4	0
-	-analytic	88.50	0.0	-9391.6	-27.121
-Al+3 + 3 H2O = Al(OH)3 + 3 H+
-	-log_k	-16.9
-	-delta_h 39.89	kcal
-	-analytic	226.374	0.0	-18247.8	-73.597
-Al+3 + 4 H2O = Al(OH)4- + 4 H+
-	-log_k	-22.7
-	-delta_h 42.30	kcal
-	-analytic	51.578	0.0	-11168.9	-14.865
-	-gamma	4.5	0
-Al+3 + SO4-2 = AlSO4+
-	-log_k	3.5
-	-delta_h 2.29 kcal
-	-gamma	4.5	0
-Al+3 + 2SO4-2 = Al(SO4)2-
-	-log_k	5.0
-	-delta_h 3.11 kcal
-	-gamma	4.5	0
-Al+3 + HSO4- = AlHSO4+2
-	-log_k	0.46
-Al+3 + F- = AlF+2
-	-log_k	7.0
-	-delta_h 1.060	kcal
-	-gamma	5.4	0
-Al+3 + 2 F- = AlF2+
-	-log_k	12.7
-	-delta_h 1.980	kcal
-	-gamma	5.4	0
-Al+3 + 3 F- = AlF3
-	-log_k	16.8
-	-delta_h 2.160	kcal
-Al+3 + 4 F- = AlF4-
-	-log_k	19.4
-	-delta_h 2.20	kcal
-	-gamma	4.5	0
-# Al+3 + 5 F- = AlF5-2
-	# log_k	20.6
-	# delta_h 1.840	kcal
-# Al+3 + 6 F- = AlF6-3
-	# log_k	20.6
-	# delta_h -1.670	kcal
-H4SiO4 = H3SiO4- + H+
-	-log_k	-9.83
-	-delta_h 6.12	kcal
-	-analytic	-302.3724	-0.050698	15669.69	108.18466	-1119669.0
-	-gamma	4	0
-	-Vm  7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
-H4SiO4 = H2SiO4-2 + 2 H+
-	-log_k	-23.0
-	-delta_h 17.6	kcal
-	-analytic	-294.0184	-0.072650	11204.49	108.18466	-1119669.0
-	-gamma	5.4	0
-H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
-	-log_k	30.18
-	-delta_h -16.260	kcal
-	-gamma	5.0	0
-	-Vm  8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
-Ba+2 + H2O = BaOH+ + H+
-	-log_k	-13.47
-	-gamma	5.0	0
-Ba+2 + CO3-2 = BaCO3
-	-log_k	2.71
-	-delta_h 3.55	kcal
-	-analytic	0.113	0.008721
-	-Vm  .2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt
-Ba+2 + HCO3- = BaHCO3+
-	-log_k	0.982
-	-delta_h 5.56 kcal
-	-analytic	-3.0938	0.013669
-Ba+2 + SO4-2 = BaSO4
-	-log_k	2.7
-Sr+2 + H2O = SrOH+ + H+
-	-log_k	-13.29
-	-gamma	5.0	0
-Sr+2 + CO3-2 + H+ = SrHCO3+
-	-log_k	11.509
-	-delta_h 2.489	kcal
-	-analytic	104.6391	0.04739549	-5151.79	-38.92561	563713.9
-	-gamma	5.4	0
-Sr+2 + CO3-2 = SrCO3
-	-log_k	2.81
-	-delta_h 5.22	kcal
-	-analytic	-1.019	0.012826
-	-Vm  -.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt
-Sr+2 + SO4-2 = SrSO4
-	-log_k	2.29
-	-delta_h 2.08	kcal
-	-Vm  6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility
-Li+ + SO4-2 = LiSO4-
-	-log_k	0.64
-	-gamma	5.0	0
-Cu+2 + e- = Cu+
-	-log_k	2.72
-	-delta_h 1.65	kcal
-	-gamma	2.5	0
-Cu+ + 2Cl- = CuCl2-
-	-log_k	  5.50
-	-delta_h -0.42 kcal
-	-gamma  4.0  0
-Cu+ + 3Cl- = CuCl3-2
-	-log_k	  5.70
-	-delta_h 0.26 kcal
-	-gamma  5.0  0.0  
-Cu+2 + CO3-2 = CuCO3 
-	-log_k	  6.73
-Cu+2 + 2CO3-2 = Cu(CO3)2-2 
-	-log_k	  9.83
-Cu+2 + HCO3- = CuHCO3+
-	-log_k	  2.7	
-Cu+2 + Cl- = CuCl+ 
-	-log_k	  0.43
-	-delta_h 8.65 kcal
-	-gamma  4.0  0
-	-Vm   -4.19  0  30.4  0  0  4  0  0  1.94e-2  1 # ref. 2
-Cu+2 + 2Cl- = CuCl2 
-	-log_k	  0.16
-	-delta_h 10.56 kcal
-	-Vm   26.8  0  -136 # ref. 2
-Cu+2 + 3Cl- = CuCl3-
-	-log_k	  -2.29
-	-delta_h 13.69 kcal
-	-gamma  4.0  0
-Cu+2 + 4Cl- = CuCl4-2
-	-log_k	  -4.59
-	-delta_h 17.78 kcal
-	-gamma  5.0  0
-Cu+2 + F- = CuF+ 
-	-log_k	  1.26
-	-delta_h 1.62 kcal
-Cu+2 + H2O = CuOH+ + H+
-	-log_k	-8.0
-	-gamma	4.0	0
-Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
-	-log_k	-13.68
-Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
-	-log_k	-26.9
-Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
-	-log_k	-39.6
-2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ 
-	-log_k  -10.359
-	-delta_h 17.539 kcal
-	-analytical  2.497  0.0  -3833.0
-Cu+2 + SO4-2 = CuSO4
-	-log_k	2.31
-	-delta_h 1.220	kcal
-	-Vm   5.21  0  -14.6 # ref. 2
-Cu+2 + 3HS- = Cu(HS)3-
-	-log_k  25.9
-Zn+2 + H2O = ZnOH+ + H+
-	-log_k	-8.96
-	-delta_h 13.4 kcal
-Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
-	-log_k	-16.9
-Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
-	-log_k	-28.4
-Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
-	-log_k	-41.2
-Zn+2 + Cl- = ZnCl+
-	-log_k	0.43
-	-delta_h 7.79 kcal
-	-gamma  4.0  0
-	-Vm   14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1 # ref. 2
-Zn+2 + 2 Cl- = ZnCl2
-	-log_k	0.45
-	-delta_h 8.5 kcal
-	-Vm   -10.1  4.57  241  -2.97  -1e-3 # ref. 2
-Zn+2 + 3Cl- = ZnCl3-
-	-log_k	0.5
-	-delta_h 9.56 kcal
-	-gamma  4.0  0
-	-Vm   0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1 # ref. 2 
-Zn+2 + 4Cl- = ZnCl4-2
-	-log_k	0.2
-	-delta_h 10.96 kcal
-	-gamma  5.0  0
-	-Vm   28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1 # ref. 2
-Zn+2 + H2O + Cl- = ZnOHCl + H+ 
-	-log_k  -7.48  
-Zn+2 + 2HS- = Zn(HS)2
-	-log_k  14.94
-Zn+2 + 3HS- = Zn(HS)3-
-	-log_k  16.1  
-Zn+2 + CO3-2 = ZnCO3
-	-log_k	5.3
-Zn+2 + 2CO3-2 = Zn(CO3)2-2
-	-log_k	9.63
-Zn+2 + HCO3- = ZnHCO3+
-	-log_k	2.1
-Zn+2 + SO4-2 = ZnSO4
-	-log_k	2.37
-	-delta_h 1.36 kcal
-	-Vm   2.51  0  18.8 # ref. 2
-Zn+2 + 2SO4-2 = Zn(SO4)2-2
-	-log_k	3.28
-	-Vm    10.9  0  -98.7  0  0  0  24  0 -0.236  1 # ref. 2
-Zn+2 + Br- = ZnBr+ 
-	-log_k  -0.58
-Zn+2 + 2Br- = ZnBr2
-	-log_k  -0.98	
-Zn+2 + F- = ZnF+ 
-	-log_k  1.15
-	-delta_h 2.22 kcal
-Cd+2 + H2O = CdOH+ + H+
-	-log_k	-10.08
-	-delta_h 13.1 kcal
-Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
-	-log_k	-20.35
-Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
-	-log_k	-33.3
-Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
-	-log_k	-47.35
-2Cd+2 + H2O = Cd2OH+3 + H+ 
-	-log_k  -9.39
-	-delta_h 10.9 kcal
-Cd+2 + H2O + Cl- = CdOHCl + H+ 
-	-log_k  -7.404
-	-delta_h 4.355 kcal
-Cd+2 + NO3- = CdNO3+
-	-log_k  0.4
-	-delta_h -5.2 kcal
-	-Vm   5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1 # ref. 2
-Cd+2 + Cl- = CdCl+
-	-log_k	1.98
-	-delta_h 0.59 kcal
-	-Vm   5.69  0  -30.2  0  0  6  0  0  0.112  1 # ref. 2
-Cd+2 + 2 Cl- = CdCl2
-	-log_k	2.6
-	-delta_h 1.24 kcal
-	-Vm   5.53 # ref. 2
-Cd+2 + 3 Cl- = CdCl3-
-	-log_k	2.4
-	-delta_h 3.9 kcal
-	-Vm   4.6  0  83.9  0  0  0  0  0  0  1 # ref. 2
-Cd+2 + CO3-2 = CdCO3
-	-log_k	2.9
-Cd+2 + 2CO3-2 = Cd(CO3)2-2
-	-log_k	6.4
-Cd+2 + HCO3- = CdHCO3+
-	-log_k	1.5
-Cd+2 + SO4-2 = CdSO4
-	-log_k	2.46
-	-delta_h 1.08 kcal
-	-Vm   10.4  0  57.9 # ref. 2
-Cd+2 + 2SO4-2 = Cd(SO4)2-2
-	-log_k	3.5
-	-Vm   -6.29  0  -93  0  9.5  7  0  0  0  1 # ref. 2
-Cd+2 + Br- = CdBr+ 
-	-log_k  2.17
-	-delta_h -0.81 kcal
-Cd+2 + 2Br- = CdBr2
-	-log_k  2.9
-Cd+2 + F- = CdF+ 
-	-log_k  1.1
-Cd+2 + 2F- = CdF2
-	-log_k  1.5  
-Cd+2 + HS- = CdHS+ 
-	-log_k  10.17
-Cd+2 + 2HS- = Cd(HS)2 
-	-log_k  16.53
-Cd+2 + 3HS- = Cd(HS)3-
-	-log_k  18.71
-Cd+2 + 4HS- = Cd(HS)4-2
-	-log_k  20.9  
-Pb+2 + H2O = PbOH+ + H+
-	-log_k	-7.71
-Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
-	-log_k	-17.12
-Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
-	-log_k	-28.06
-Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
-	-log_k	-39.7
-2 Pb+2 + H2O = Pb2OH+3 + H+
-	-log_k	-6.36
-Pb+2 + Cl- = PbCl+
-	-log_k	1.6
-	-delta_h 4.38 kcal
-	-Vm  2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt
-Pb+2 + 2 Cl- = PbCl2
-	-log_k	1.8
-	-delta_h 1.08 kcal
-	-Vm  6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt
-Pb+2 + 3 Cl- = PbCl3-
-	-log_k	1.7
-	-delta_h 2.17 kcal
-	-Vm  11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt
-Pb+2 + 4 Cl- = PbCl4-2
-	-log_k	1.38
-	-delta_h 3.53 kcal
-	-Vm  16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt
-Pb+2 + CO3-2 = PbCO3
-	-log_k	7.24
-Pb+2 + 2 CO3-2 = Pb(CO3)2-2
-	-log_k	10.64
-Pb+2 + HCO3- = PbHCO3+
-	-log_k	2.9
-Pb+2 + SO4-2 = PbSO4
-	-log_k	2.75
-Pb+2 + 2 SO4-2 = Pb(SO4)2-2
-	-log_k	3.47
-Pb+2 + 2HS- = Pb(HS)2 
-	-log_k  15.27
-Pb+2 + 3HS- = Pb(HS)3-
-	-log_k  16.57
-3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ 
-	-log_k  -23.88
-	-delta_h 26.5 kcal  
-Pb+2 + NO3- = PbNO3+
-	-log_k	1.17
-Pb+2 + Br- = PbBr+ 
-	-log_k  1.77
-	-delta_h 2.88 kcal
-Pb+2 + 2Br- = PbBr2 
-	-log_k  1.44	
-Pb+2 + F- = PbF+ 
-	-log_k  1.25
-Pb+2 + 2F- = PbF2
-	-log_k  2.56
-Pb+2 + 3F- = PbF3-
-	-log_k  3.42
-Pb+2 + 4F- = PbF4-2
-	-log_k  3.1  
-
-PHASES
-Calcite
-	CaCO3 = CO3-2 + Ca+2
-	-log_k	-8.48
-	-delta_h -2.297 kcal
-	-analytic	-171.9065	-0.077993	2839.319	71.595
-	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
-Aragonite
-	CaCO3 = CO3-2 + Ca+2
-	-log_k	-8.336
-	-delta_h -2.589 kcal
-	-analytic	-171.9773	-0.077993	2903.293	71.595
-	-Vm 34.04
-Dolomite
-	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	-log_k	-17.09
-	-delta_h  -9.436 kcal
-	-Vm 64.5
-Siderite
-	FeCO3 = Fe+2 + CO3-2
-	-log_k	-10.89
-	-delta_h  -2.480 kcal
-	-Vm 29.2
-Rhodochrosite
-	MnCO3 = Mn+2 + CO3-2
-	-log_k	-11.13
-	-delta_h  -1.430 kcal
-	-Vm 31.1
-Strontianite
-	SrCO3 = Sr+2 + CO3-2
-	-log_k	-9.271
-	-delta_h -0.400 kcal
-	-analytic	155.0305	0.0	-7239.594	-56.58638
-	-Vm 39.69
-Witherite
-	BaCO3 = Ba+2 + CO3-2
-	-log_k	-8.562
-	-delta_h  0.703 kcal
-	-analytic	607.642	0.121098	-20011.25	-236.4948
-	-Vm 46
-Gypsum
-	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-	-log_k	-4.58
-	-delta_h -0.109 kcal
-	-analytic	68.2401	0.0	-3221.51	-25.0627
-	-Vm 73.9 # 172.18 / 2.33  (Vm H2O = 13.9 cm3/mol)
-Anhydrite
-	CaSO4 = Ca+2 + SO4-2
-	-log_k	-4.36
-	-delta_h -1.710 kcal
-	-analytic  84.90  0  -3135.12  -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
-	-Vm 46.1 # 136.14 / 2.95
-Celestite
-	SrSO4 = Sr+2 + SO4-2
-	-log_k	-6.63
-	-delta_h -4.037 kcal
-#	-analytic	-14805.9622	-2.4660924	756968.533	5436.3588	-40553604.0
-	-analytic  -7.14 6.11e-3  75 0 0 -1.79e-5  # Howell et al., 1992, JCED 37, 464.
-	-Vm 46.4
-Barite
-	BaSO4 = Ba+2 + SO4-2
-	-log_k	-9.97
-	-delta_h  6.35 kcal
-	-analytic	136.035	0.0	-7680.41	-48.595
-	-Vm 51.9
-Hydroxyapatite
-	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
-	-log_k	 -3.421
-	-delta_h -36.155 kcal
-	-Vm 128.9
-Fluorite
-	CaF2 = Ca+2 + 2 F-
-	-log_k	-10.6
-	-delta_h   4.69 kcal
-	-analytic	66.348	0.0	-4298.2	-25.271
-	-Vm 15.7
-SiO2(a)
-	SiO2 + 2 H2O = H4SiO4
-	-log_k	-2.71
-	-delta_h  3.340 kcal
-	-analytic	-0.26	0.0	-731.0
-Chalcedony
-	SiO2 + 2 H2O = H4SiO4
-	-log_k	-3.55
-	-delta_h  4.720 kcal
-	-analytic	-0.09	0.0	-1032.0
-	-Vm 23.1
-Quartz
-	SiO2 + 2 H2O = H4SiO4
-	-log_k	-3.98
-	-delta_h  5.990 kcal
-	-analytic	0.41	0.0	-1309.0
-	-Vm 22.67
-Gibbsite
-	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k	  8.11
-	-delta_h -22.800 kcal
-Al(OH)3(a)
-	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-	-log_k	 10.8
-	-delta_h -26.500 kcal
-Kaolinite
-	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
-	-log_k	  7.435
-	-delta_h -35.300 kcal
-Albite
-	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
-	-log_k	-18.002
-	-delta_h 25.896 kcal
-Anorthite
-	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
-	-log_k	-19.714
-	-delta_h 11.580 kcal
-K-feldspar
-	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
-	-log_k	-20.573
-	-delta_h 30.820	kcal
-K-mica
-	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
-	-log_k	12.703
-	-delta_h -59.376 kcal
-Chlorite(14A)
-	Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
-	-log_k	68.38
-	-delta_h -151.494 kcal
-Ca-Montmorillonite
-	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
-	-log_k	-45.027
-	-delta_h 58.373	kcal
-Talc
-	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
-	-log_k	21.399
-	-delta_h -46.352 kcal
-Illite
-	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
-	-log_k	-40.267
-	-delta_h 54.684 kcal
-Chrysotile
-	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
-	-log_k	32.2
-	-delta_h -46.800 kcal
-	-analytic	13.248	0.0	10217.1	-6.1894
-Sepiolite
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k	15.760
-	-delta_h -10.700 kcal
-Sepiolite(d)
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-	-log_k	18.66
-Hematite
-	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-	-log_k	-4.008
-	-delta_h -30.845 kcal
-Goethite
-	FeOOH + 3 H+ = Fe+3 + 2 H2O
-	-log_k	-1.0
-	-delta_h	 -14.48 kcal
-Fe(OH)3(a)
-	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
-	-log_k	4.891
-Pyrite
-	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
-	-log_k	-18.479
-	-delta_h 11.300 kcal
-FeS(ppt)
-	FeS + H+ = Fe+2 + HS-
-	-log_k	-3.915
-Mackinawite
-	FeS + H+ = Fe+2 + HS-
-	-log_k	-4.648
-Sulfur
-	S + 2H+ + 2e- = H2S
-	-log_k	4.882
-	-delta_h -9.5 kcal
-Vivianite
-	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
-	-log_k	-36.0
-Pyrolusite	# H2O added for surface calc's
-	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
-	-log_k	41.38
-	-delta_h -65.110 kcal
-Hausmannite
-	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
-	-log_k	61.03
-	-delta_h -100.640 kcal
-Manganite
-	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
-	-log_k	25.34
-Pyrochroite
-	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
-	-log_k	15.2
-Halite
-	NaCl  =  Cl- + Na+
-	log_k	  1.570
-	-delta_h  1.37
-	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
-	-Vm 27.1
-Sylvite
-	KCl  = K+ + Cl-
-	log_k	   0.900
-	-delta_h  8.5
-	# -analytic     3.984     0.0	 -919.55
-	Vm 37.5
-CO2(g)
-	CO2 = CO2
-	-log_k	-1.468
-	-delta_h -4.776 kcal
-	-analytic  109.534  1.9913e-2  -6986.04  -40.83  669370
-	-T_c  304.2 # critical T, K
-	-P_c   72.86 # critical P, atm
-	-Omega 0.225 # acentric factor
-H2O(g)
-	H2O = H2O
-	-log_k  1.506; delta_h -44.03 kJ
-	-T_c  647.3
-	-P_c  217.60
-	-Omega 0.344
-	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6
-
-# Gases from LLNL...
-O2(g)
-	O2 = O2
-	-log_k   -2.8983
-	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
-	-T_c  154.6
-	-P_c   49.80
-	-Omega 0.021
-### MDL species added just for syntax - without parenthesis
-O2g
-        O2 = O2
-        log_k           -2.8983
-        -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e+5
-	-T_c  154.6
-	-P_c   49.80
-	-Omega 0.021
-H2(g)
-	H2 = H2
-	-log_k	   -3.1050
-	-delta_h -4.184  kJ
-	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
-	-T_c  33.2
-	-P_c   12.80
-	-Omega -0.225
-N2(g)
-	N2 = N2
-	-log_k		 -3.1864
-	-analytic -58.453 1.818e-3  3199  17.909 -27460
-	-T_c  126.2
-	-P_c   33.50
-	-Omega 0.039
-H2S(g)
-	H2S  =  H+ + HS-
-	-log_k	   -7.9759
-	-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
-	-T_c  373.2
-	-P_c  88.20
-	-Omega 0.1
-CH4(g)
-	CH4 = CH4
-	-log_k	   -2.8502
-	-analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5
-	-T_c  190.6
-	-P_c   45.40
-	-Omega 0.008
-NH3(g)
-	NH3 = NH3
-	-log_k	   1.7966
-	-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
-	-T_c  405.6
-	-P_c   111.3
-	-Omega 0.25
-#Amm(g)
-#	Amm = Amm
-#	-log_k	   1.7966
-#	-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
-#	-T_c  405.6
-#	-P_c   111.3
-#	-Omega 0.25
-# redox-uncoupled gases
-Oxg(g)
-	Oxg = Oxg
-	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
-	-T_c  154.6 ; -P_c   49.80 ; -Omega 0.021
-Hdg(g)
-	Hdg = Hdg
-	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
-	-T_c  33.2 ; -P_c   12.80 ; -Omega -0.225
-Ntg(g)
-	Ntg = Ntg
-	-analytic -58.453 1.81800e-3  3199  17.909 -27460
-	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
-Mtg(g)
-	Mtg = Mtg
-	-analytic -24.027 4.7146e-3 3.7227e2 6.4264 2.3362e5
-	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
-H2Sg(g)
-	H2Sg  =  H+ + HSg-
-	-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
-	-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
-Melanterite
-	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
-	-log_k	-2.209
-	-delta_h 4.910	kcal
-	-analytic	1.447	-0.004153	0.0	0.0	-214949.0
-Alunite
-	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
-	-log_k	-1.4
-	-delta_h -50.250 kcal
-Jarosite-K
-	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
-	-log_k	-9.21
-	-delta_h -31.280 kcal
-Zn(OH)2(e)
-	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-	-log_k	11.5
-Smithsonite
-	ZnCO3 = Zn+2 + CO3-2
-	-log_k	-10.0
-	-delta_h -4.36	kcal
-Sphalerite
-	ZnS + H+ = Zn+2 + HS-
-	-log_k	-11.618
-	-delta_h 8.250	kcal
-Willemite	289
-	Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
-	-log_k	15.33
-	-delta_h -33.37	kcal
-Cd(OH)2
-	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
-	-log_k	13.65
-Otavite	315
-	CdCO3 = Cd+2 + CO3-2
-	-log_k	-12.1
-	-delta_h -0.019	kcal
-CdSiO3	328
-	CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
-	-log_k	9.06
-	-delta_h -16.63	kcal
-CdSO4	329
-	CdSO4 = Cd+2 + SO4-2
-	-log_k	-0.1
-	-delta_h -14.74	kcal
-Cerrusite	365
-	PbCO3 = Pb+2 + CO3-2
-	-log_k	-13.13
-	-delta_h 4.86	kcal
-Anglesite	384
-	PbSO4 = Pb+2 + SO4-2
-	-log_k	-7.79
-	-delta_h 2.15	kcal
-Pb(OH)2	389
-	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
-	-log_k	8.15
-	-delta_h -13.99	kcal
-
-RATES
-Calcite
--start
-	10 moles=0
-	20 IF ((M<=0) and (SI("Calcite")<0)) then goto 200
-	30 R=8.314462 # in J*K-1*mol-1
-	40 deltaT=1/TK-1/298.15 # wird für 40°C berechnet; TK is temp in Kelvin
-	50 e=2.718282 # Eulersche Zahl
-	## mechanism 1 (acid)
-	60 Ea=14400     # Aktivierungsenergie in J/mol => 65.0 in KJ/mol
-	70 logK25=-0.3  # Reaktionskonstante 25C mol/m2/s
-	90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+") ## removed exponent
-	## base term (neutral mechanism)
-	100 Ea=23500
-	110 logK25=-5.81
-	120 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-	130 rate=mech_a+mech_c
-	140 IF (SI("Calcite")<0 AND M>0) then moles=parm(1)*rate*(1-SR("Calcite")) # dissolution
-        ## 145 IF SI("Calcite")>0 then moles=parm(1)*M*rate*(-1+SR("Calcite")) # precipitation
-	## 150 moles=parm(1)*rate*(1-SR("Calcite")) # precipitation
-	200 save moles*time
--end
-
-Dolomite
--start
-	10 moles=0
-	20 IF ((M<=0) and (SI("Dolomite")<0)) then goto 200
-	30 R=8.314462 # in J*K-1*mol-1
-	40 deltaT=1/TK-1/298.15 # wird für 40°C berechnet; TK is temp in Kelvin
-	50 e=2.718282 # Eulersche Zahl
-	## mechanism 1 (acid)
-	60 Ea=36100     # Aktivierungsenergie in J/mol => 65.0 in KJ/mol
-	70 logK25=-3.19  # Reaktionskonstante 25C mol/m2/s
-	90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^0.5 ## removed exponent
-	## base term (neutral mechanism)
-	100 Ea=52200
-	110 logK25=-7.53
-	120 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
-	130 rate=mech_a+mech_c
-        ## 140 IF SI("Dolomite")<0 then moles=parm(1)*rate*(1-SR("Dolomite")) # dissolution
-        ## 140 IF SI("Dolomite")<0 then moles=parm(1)*rate*(1-SR("Dolomite")) # dissolution
-	150 moles=parm(1)*rate*(1-SR("Dolomite")) # precipitation
-	200 save moles*time
--end
-
-END
diff --git a/bin/run_poet.sh b/bin/run_poet.sh
deleted file mode 100644
index 909cfba49..000000000
--- a/bin/run_poet.sh
+++ /dev/null
@@ -1,18 +0,0 @@
-#!/bin/bash
-#SBATCH --job-name=dolo_5000_no_charge
-#SBATCH --output=dolo_5000_no_charge_%j.out
-#SBATCH --error=dolo_5000_no_charge_%j.err
-#SBATCH --partition=long
-#SBATCH --nodes=6                                                    
-#SBATCH --ntasks-per-node=24 
-#SBATCH --ntasks=144                                  
-#SBATCH --exclusive
-#SBATCH --time=12:00:00                             
-
-
-source /etc/profile.d/modules.sh
-module purge
-module load cmake gcc openmpi
-
-mpirun -n 144 ./poet --interp dolo_fgcs_3.R dolo_fgcs_3.qs2 dolo_5000_no_charge
-##mpirun -n 96 ./poet --interp  barite_fgcs_2.R barite_fgcs_2.qs2 bar_warmup
\ No newline at end of file