phreeqcall.out
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======================================================== Run 1 =========================================================
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Reading input data for simulation 1.
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TITLE Example 1.--Add uranium and speciate seawater.
SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979)
units ppm
pH 8.22
pe 8.451
density 1.023
temp 25.0
redox O(0)/O(-2)
Ca 412.3
Mg 1291.8
Na 10768.0
K 399.1
Fe 0.002
Mn 0.0002 pe
Si 4.28
Cl 19353.0
Alkalinity 141.682 as HCO3
S(6) 2712.0
N(5) 0.29 gfw 62.0
N(-3) 0.03 as NH4
U 3.3 ppb N(5)/N(-3)
O(0) 1.0 O2(g) -0.7
SOLUTION_MASTER_SPECIES
U U+4 0.0 238.0290 238.0290
U(4) U+4 0.0 238.0290
U(5) UO2+ 0.0 238.0290
U(6) UO2+2 0.0 238.0290
SOLUTION_SPECIES
U+4 = U+4
log_k 0.0
U+4 + 4 H2O = U(OH)4 + 4 H+
log_k -8.538
delta_h 24.760 kcal
U+4 + 5 H2O = U(OH)5- + 5 H+
log_k -13.147
delta_h 27.580 kcal
U+4 + 2 H2O = UO2+ + 4 H+ + e-
log_k -6.432
delta_h 31.130 kcal
U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
log_k -9.217
delta_h 34.430 kcal
UO2+2 + H2O = UO2OH+ + H+
log_k -5.782
delta_h 11.015 kcal
2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
log_k -5.626
delta_h -36.04 kcal
3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
log_k -15.641
delta_h -44.27 kcal
UO2+2 + CO3-2 = UO2CO3
log_k 10.064
delta_h 0.84 kcal
UO2+2 + 2CO3-2 = UO2(CO3)2-2
log_k 16.977
delta_h 3.48 kcal
UO2+2 + 3CO3-2 = UO2(CO3)3-4
log_k 21.397
delta_h -8.78 kcal
PHASES
Uraninite
UO2 + 4 H+ = U+4 + 2 H2O
log_k -3.490
delta_h -18.630 kcal
END
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TITLE
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Example 1.--Add uranium and speciate seawater.
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Beginning of initial solution calculations.
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Initial solution 1. SEAWATER FROM NORDSTROM ET AL. (1979)
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 2.406e-003 2.406e-003
Ca 1.066e-002 1.066e-002
Cl 5.657e-001 5.657e-001
Fe 3.711e-008 3.711e-008
K 1.058e-002 1.058e-002
Mg 5.507e-002 5.507e-002
Mn 3.773e-009 3.773e-009
N(-3) 1.724e-006 1.724e-006
N(5) 4.847e-006 4.847e-006
Na 4.854e-001 4.854e-001
O(0) 4.377e-004 4.377e-004 Equilibrium with O2(g)
S(6) 2.926e-002 2.926e-002
Si 7.382e-005 7.382e-005
U 1.437e-008 1.437e-008
----------------------------Description of solution----------------------------
pH = 8.220
pe = 8.451
Activity of water = 0.981
Ionic strength = 6.749e-001
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 2.180e-003
Total CO2 (mol/kg) = 2.180e-003
Temperature (deg C) = 25.000
Electrical balance (eq) = 7.921e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 12
Total H = 1.110147e+002
Total O = 5.563054e+001
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 4.6739 0.2765
O(-2)/O(0) 12.4062 0.7339
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 2.180e-006 1.629e-006 -5.661 -5.788 -0.127
H+ 7.981e-009 6.026e-009 -8.098 -8.220 -0.122
H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000
C(4) 2.180e-003
HCO3- 1.517e-003 1.025e-003 -2.819 -2.989 -0.170
MgHCO3+ 2.200e-004 1.644e-004 -3.658 -3.784 -0.127
NaHCO3 1.671e-004 1.952e-004 -3.777 -3.710 0.067
MgCO3 8.933e-005 1.043e-004 -4.049 -3.982 0.067
NaCO3- 6.733e-005 5.031e-005 -4.172 -4.298 -0.127
CaHCO3+ 4.167e-005 3.113e-005 -4.380 -4.507 -0.127
CO3-2 3.830e-005 7.977e-006 -4.417 -5.098 -0.681
CaCO3 2.724e-005 3.182e-005 -4.565 -4.497 0.067
CO2 1.212e-005 1.416e-005 -4.916 -4.849 0.067
UO2(CO3)3-4 1.252e-008 1.181e-010 -7.902 -9.928 -2.025
UO2(CO3)2-2 1.806e-009 5.629e-010 -8.743 -9.250 -0.506
MnCO3 3.185e-010 3.720e-010 -9.497 -9.429 0.067
MnHCO3+ 7.178e-011 5.363e-011 -10.144 -10.271 -0.127
UO2CO3 7.381e-012 8.622e-012 -11.132 -11.064 0.067
FeCO3 1.882e-020 2.199e-020 -19.725 -19.658 0.067
FeHCO3+ 1.576e-020 1.178e-020 -19.802 -19.929 -0.127
(UO2)3(CO3)6-6 7.539e-021 2.091e-025 -20.123 -24.680 -4.557
UO2(CO3)3-5 2.404e-023 1.646e-026 -22.619 -25.784 -3.165
U(CO3)4-4 3.227e-035 3.044e-037 -34.491 -36.517 -2.025
U(CO3)5-6 1.102e-036 0.000e+000 -35.958 -40.515 -4.557
Ca 1.066e-002
Ca+2 9.508e-003 2.381e-003 -2.022 -2.623 -0.601
CaSO4 1.084e-003 1.266e-003 -2.965 -2.898 0.067
CaHCO3+ 4.167e-005 3.113e-005 -4.380 -4.507 -0.127
CaCO3 2.724e-005 3.182e-005 -4.565 -4.497 0.067
CaOH+ 8.608e-008 6.432e-008 -7.065 -7.192 -0.127
CaHSO4+ 5.981e-011 4.469e-011 -10.223 -10.350 -0.127
Cl 5.657e-001
Cl- 5.657e-001 3.528e-001 -0.247 -0.452 -0.205
MnCl+ 1.129e-009 8.437e-010 -8.947 -9.074 -0.127
MnCl2 1.112e-010 1.299e-010 -9.954 -9.886 0.067
MnCl3- 1.690e-011 1.262e-011 -10.772 -10.899 -0.127
UO2Cl+ 6.514e-017 4.867e-017 -16.186 -16.313 -0.127
FeCl+2 9.557e-019 2.978e-019 -18.020 -18.526 -0.506
UO2Cl2 7.894e-019 9.221e-019 -18.103 -18.035 0.067
FeCl2+ 6.281e-019 4.693e-019 -18.202 -18.329 -0.127
FeCl+ 7.488e-020 5.595e-020 -19.126 -19.252 -0.127
FeCl3 1.417e-020 1.656e-020 -19.849 -19.781 0.067
UCl+3 0.000e+000 0.000e+000 -46.617 -47.756 -1.139
Fe(2) 5.326e-019
Fe+2 3.687e-019 1.149e-019 -18.433 -18.940 -0.506
FeCl+ 7.488e-020 5.595e-020 -19.126 -19.252 -0.127
FeSO4 4.660e-020 5.444e-020 -19.332 -19.264 0.067
FeCO3 1.882e-020 2.199e-020 -19.725 -19.658 0.067
FeHCO3+ 1.576e-020 1.178e-020 -19.802 -19.929 -0.127
FeOH+ 7.913e-021 5.912e-021 -20.102 -20.228 -0.127
Fe(OH)2 7.011e-024 8.189e-024 -23.154 -23.087 0.067
Fe(OH)3- 6.627e-026 4.951e-026 -25.179 -25.305 -0.127
FeHSO4+ 2.886e-027 2.156e-027 -26.540 -26.666 -0.127
Fe(3) 3.711e-008
Fe(OH)3 2.841e-008 3.318e-008 -7.547 -7.479 0.067
Fe(OH)4- 6.591e-009 4.924e-009 -8.181 -8.308 -0.127
Fe(OH)2+ 2.118e-009 1.583e-009 -8.674 -8.801 -0.127
FeOH+2 9.425e-014 2.937e-014 -13.026 -13.532 -0.506
FeSO4+ 1.093e-018 8.167e-019 -17.961 -18.088 -0.127
FeCl+2 9.557e-019 2.978e-019 -18.020 -18.526 -0.506
FeCl2+ 6.281e-019 4.693e-019 -18.202 -18.329 -0.127
Fe+3 3.852e-019 2.796e-020 -18.414 -19.554 -1.139
Fe(SO4)2- 6.372e-020 4.761e-020 -19.196 -19.322 -0.127
FeCl3 1.417e-020 1.656e-020 -19.849 -19.781 0.067
Fe2(OH)2+4 2.462e-024 2.322e-026 -23.609 -25.634 -2.025
FeHSO4+2 4.228e-026 1.318e-026 -25.374 -25.880 -0.506
Fe3(OH)4+5 1.122e-029 7.679e-033 -28.950 -32.115 -3.165
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.470 -44.402 0.067
K 1.058e-002
K+ 1.042e-002 6.495e-003 -1.982 -2.187 -0.205
KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127
Mg 5.507e-002
Mg+2 4.742e-002 1.371e-002 -1.324 -1.863 -0.539
MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067
MgHCO3+ 2.200e-004 1.644e-004 -3.658 -3.784 -0.127
MgCO3 8.933e-005 1.043e-004 -4.049 -3.982 0.067
MgOH+ 1.084e-005 8.099e-006 -4.965 -5.092 -0.127
Mn(2) 3.773e-009
Mn+2 1.884e-009 5.871e-010 -8.725 -9.231 -0.506
MnCl+ 1.129e-009 8.437e-010 -8.947 -9.074 -0.127
MnCO3 3.185e-010 3.720e-010 -9.497 -9.429 0.067
MnSO4 2.381e-010 2.782e-010 -9.623 -9.556 0.067
MnCl2 1.112e-010 1.299e-010 -9.954 -9.886 0.067
MnHCO3+ 7.178e-011 5.363e-011 -10.144 -10.271 -0.127
MnCl3- 1.690e-011 1.262e-011 -10.772 -10.899 -0.127
MnOH+ 3.287e-012 2.456e-012 -11.483 -11.610 -0.127
Mn(OH)3- 5.367e-020 4.010e-020 -19.270 -19.397 -0.127
Mn(NO3)2 2.625e-020 3.066e-020 -19.581 -19.513 0.067
Mn(3) 7.062e-026
Mn+3 7.062e-026 5.125e-027 -25.151 -26.290 -1.139
Mn(6) 2.317e-028
MnO4-2 2.317e-028 7.221e-029 -27.635 -28.141 -0.506
Mn(7) 1.128e-029
MnO4- 1.128e-029 8.425e-030 -28.948 -29.074 -0.127
N(-3) 1.724e-006
NH4+ 1.574e-006 1.176e-006 -5.803 -5.929 -0.127
NH3 9.523e-008 1.112e-007 -7.021 -6.954 0.067
NH4SO4- 5.404e-008 4.037e-008 -7.267 -7.394 -0.127
N(5) 4.847e-006
NO3- 4.847e-006 3.622e-006 -5.314 -5.441 -0.127
Mn(NO3)2 2.625e-020 3.066e-020 -19.581 -19.513 0.067
UO2NO3+ 9.022e-022 6.741e-022 -21.045 -21.171 -0.127
UNO3+3 0.000e+000 0.000e+000 -51.856 -52.995 -1.139
U(NO3)2+2 0.000e+000 0.000e+000 -57.100 -57.606 -0.506
Na 4.854e-001
Na+ 4.791e-001 3.387e-001 -0.320 -0.470 -0.151
NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127
NaHCO3 1.671e-004 1.952e-004 -3.777 -3.710 0.067
NaCO3- 6.733e-005 5.031e-005 -4.172 -4.298 -0.127
O(0) 4.377e-004
O2 2.189e-004 2.556e-004 -3.660 -3.592 0.067
S(6) 2.926e-002
SO4-2 1.463e-002 2.664e-003 -1.835 -2.574 -0.740
MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067
NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127
CaSO4 1.084e-003 1.266e-003 -2.965 -2.898 0.067
KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127
NH4SO4- 5.404e-008 4.037e-008 -7.267 -7.394 -0.127
HSO4- 2.089e-009 1.561e-009 -8.680 -8.807 -0.127
MnSO4 2.381e-010 2.782e-010 -9.623 -9.556 0.067
CaHSO4+ 5.981e-011 4.469e-011 -10.223 -10.350 -0.127
UO2SO4 3.005e-016 3.510e-016 -15.522 -15.455 0.067
UO2(SO4)2-2 2.933e-017 9.140e-018 -16.533 -17.039 -0.506
FeSO4+ 1.093e-018 8.167e-019 -17.961 -18.088 -0.127
Fe(SO4)2- 6.372e-020 4.761e-020 -19.196 -19.322 -0.127
FeSO4 4.660e-020 5.444e-020 -19.332 -19.264 0.067
FeHSO4+2 4.228e-026 1.318e-026 -25.374 -25.880 -0.506
FeHSO4+ 2.886e-027 2.156e-027 -26.540 -26.666 -0.127
U(SO4)2 0.000e+000 0.000e+000 -43.740 -43.673 0.067
USO4+2 0.000e+000 0.000e+000 -44.512 -45.018 -0.506
Si 7.382e-005
H4SiO4 7.110e-005 8.306e-005 -4.148 -4.081 0.067
H3SiO4- 2.720e-006 2.032e-006 -5.565 -5.692 -0.127
H2SiO4-2 7.362e-011 2.294e-011 -10.133 -10.639 -0.506
U(3) 0.000e+000
U+3 0.000e+000 0.000e+000 -61.355 -62.494 -1.139
U(4) 1.031e-021
U(OH)5- 1.030e-021 7.699e-022 -20.987 -21.114 -0.127
U(OH)4 1.646e-025 1.923e-025 -24.784 -24.716 0.067
U(OH)3+ 6.340e-030 4.737e-030 -29.198 -29.325 -0.127
U(OH)2+2 4.319e-035 1.346e-035 -34.365 -34.871 -0.506
U(CO3)4-4 3.227e-035 3.044e-037 -34.491 -36.517 -2.025
U(CO3)5-6 1.102e-036 0.000e+000 -35.958 -40.515 -4.557
UOH+3 0.000e+000 0.000e+000 -40.213 -41.352 -1.139
U(SO4)2 0.000e+000 0.000e+000 -43.740 -43.673 0.067
USO4+2 0.000e+000 0.000e+000 -44.512 -45.018 -0.506
UCl+3 0.000e+000 0.000e+000 -46.617 -47.756 -1.139
U+4 0.000e+000 0.000e+000 -46.999 -49.024 -2.025
UNO3+3 0.000e+000 0.000e+000 -51.856 -52.995 -1.139
U(NO3)2+2 0.000e+000 0.000e+000 -57.100 -57.606 -0.506
U6(OH)15+9 0.000e+000 0.000e+000 -177.918 -188.172 -10.253
U(5) 1.612e-018
UO2+ 1.612e-018 1.205e-018 -17.793 -17.919 -0.127
UO2(CO3)3-5 2.404e-023 1.646e-026 -22.619 -25.784 -3.165
U(6) 1.437e-008
UO2(CO3)3-4 1.252e-008 1.181e-010 -7.902 -9.928 -2.025
UO2(CO3)2-2 1.806e-009 5.629e-010 -8.743 -9.250 -0.506
UO2(OH)3- 3.394e-011 2.536e-011 -10.469 -10.596 -0.127
UO2CO3 7.381e-012 8.622e-012 -11.132 -11.064 0.067
UO2OH+ 3.356e-014 2.507e-014 -13.474 -13.601 -0.127
UO2SO4 3.005e-016 3.510e-016 -15.522 -15.455 0.067
UO2+2 2.993e-016 9.327e-017 -15.524 -16.030 -0.506
UO2(OH)4-2 2.099e-016 6.541e-017 -15.678 -16.184 -0.506
UO2Cl+ 6.514e-017 4.867e-017 -16.186 -16.313 -0.127
UO2(SO4)2-2 2.933e-017 9.140e-018 -16.533 -17.039 -0.506
UO2Cl2 7.894e-019 9.221e-019 -18.103 -18.035 0.067
(UO2)3(CO3)6-6 7.539e-021 2.091e-025 -20.123 -24.680 -4.557
(UO2)2(OH)2+2 1.749e-021 5.451e-022 -20.757 -21.264 -0.506
UO2NO3+ 9.022e-022 6.741e-022 -21.045 -21.171 -0.127
(UO2)3(OH)7- 3.282e-022 2.452e-022 -21.484 -21.610 -0.127
(UO2)3(OH)5+ 2.833e-023 2.117e-023 -22.548 -22.674 -0.127
(UO2)2OH+3 3.893e-026 2.825e-027 -25.410 -26.549 -1.139
(UO2)3(OH)4+2 2.299e-027 7.164e-028 -26.638 -27.145 -0.506
(UO2)4(OH)7+ 3.854e-029 2.880e-029 -28.414 -28.541 -0.127
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -0.84 -5.20 -4.36 CaSO4
Aragonite 0.61 -7.72 -8.34 CaCO3
Artinite -2.03 7.57 9.60 MgCO3:Mg(OH)2:3H2O
B-UO2(OH)2 -5.15 0.39 5.54 UO2(OH)2
Birnessite 4.84 48.44 43.60 MnO2
Bixbyite -2.68 -3.29 -0.61 Mn2O3
Brucite -2.28 14.56 16.84 Mg(OH)2
Calcite 0.76 -7.72 -8.48 CaCO3
Chalcedony -0.51 -4.06 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
Clinoenstatite -0.84 10.50 11.34 MgSiO3
CO2(g) -3.38 -4.85 -1.47 CO2
Coffinite -12.55 -20.22 -7.67 USiO4
Cristobalite -0.48 -4.06 -3.59 SiO2
Diopside 0.36 20.25 19.89 CaMgSi2O6
Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2
Dolomite(d) 1.86 -14.68 -16.54 CaMg(CO3)2
Epsomite -2.36 -4.50 -2.14 MgSO4:7H2O
Fe(OH)2.7Cl.3 5.52 2.48 -3.04 Fe(OH)2.7Cl0.3
Fe(OH)3(a) 0.19 5.08 4.89 Fe(OH)3
Fe3(OH)8 -12.58 7.64 20.22 Fe3(OH)8
Forsterite -3.23 25.07 28.31 Mg2SiO4
Goethite 6.09 5.09 -1.00 FeOOH
Greenalite -36.48 -15.67 20.81 Fe3Si2O5(OH)4
Gummite -10.00 0.40 10.40 UO3
Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.52 -0.01 1.51 H2O
Halite -2.50 -0.92 1.58 NaCl
Hausmannite 1.81 62.84 61.03 Mn3O4
Hematite 14.20 10.19 -4.01 Fe2O3
Huntite 1.36 -28.60 -29.97 CaMg3(CO3)4
Hydromagnesite -4.56 -13.32 -8.76 Mg5(CO3)4(OH)2:4H2O
Jarosite(ss) -8.05 -17.88 -9.83 (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6
Jarosite-K -7.52 -16.73 -9.21 KFe3(SO4)2(OH)6
Jarosite-Na -9.73 -15.01 -5.28 NaFe3(SO4)2(OH)6
JarositeH -17.38 -22.77 -5.39 (H3O)Fe3(SO4)2(OH)6
Magadiite -6.44 -20.74 -14.30 NaSi7O13(OH)3:3H2O
Maghemite 3.80 10.19 6.39 Fe2O3
Magnesite 1.07 -6.96 -8.03 MgCO3
Magnetite 3.94 7.68 3.74 Fe3O4
Manganite 2.48 27.82 25.34 MnOOH
Melanterite -19.36 -21.57 -2.21 FeSO4:7H2O
Mirabilite -2.49 -3.60 -1.11 Na2SO4:10H2O
Mn2(SO4)3 -54.59 -60.30 -5.71 Mn2(SO4)3
MnCl2:4H2O -12.88 -10.17 2.71 MnCl2:4H2O
MnSO4 -14.47 -11.81 2.67 MnSO4
Na4UO2(CO3)3 -16.92 -33.21 -16.29 Na4UO2(CO3)3
Nahcolite -2.91 -3.46 -0.55 NaHCO3
Natron -4.81 -6.12 -1.31 Na2CO3:10H2O
Nesquehonite -1.37 -6.99 -5.62 MgCO3:3H2O
NH3(g) -8.72 -6.95 1.77 NH3
Nsutite 5.88 48.44 42.56 MnO2
O2(g) -0.70 -3.59 -2.89 O2
Portlandite -9.00 13.80 22.80 Ca(OH)2
Pyrochroite -8.01 7.19 15.20 Mn(OH)2
Pyrolusite 7.06 48.44 41.38 MnO2
Quartz -0.08 -4.06 -3.98 SiO2
Rhodochrosite -3.20 -14.33 -11.13 MnCO3
Rhodochrosite(d) -3.94 -14.33 -10.39 MnCO3
Rutherfordine -6.68 -21.13 -14.45 UO2CO3
Schoepite -5.02 0.38 5.40 UO2(OH)2:H2O
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.15 -24.04 -10.89 FeCO3
Siderite(d)(3) -13.59 -24.04 -10.45 FeCO3
Silicagel -1.05 -4.06 -3.02 SiO2
SiO2(a) -1.35 -4.06 -2.71 SiO2
Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2
Thenardite -3.34 -3.51 -0.18 Na2SO4
Thermonatrite -6.17 -6.05 0.13 Na2CO3:H2O
Tremolite 11.37 67.94 56.57 Ca2Mg5Si8O22(OH)2
Trona -8.72 -9.52 -0.80 NaHCO3:Na2CO3:2H2O
U(OH)2SO4 -31.98 -35.18 -3.20 U(OH)2SO4
U3O8(c) 13.47 34.00 20.53 U3O8
U4O9(c) -20.02 -23.40 -3.38 U4O9
UO2(a) -16.26 -16.16 0.10 UO2
UO3(gamma) -7.32 0.40 7.72 UO3
Uraninite -12.67 -16.16 -3.49 UO2
Uraninite(c) -11.36 -16.16 -4.80 UO2
Uranophane -11.01 6.48 17.49 Ca(UO2)2(SiO3OH)2
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End of simulation.
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Reading input data for simulation 2.
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End of run.
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