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Calculating S6+/ST using CS6+

• Instead of calculating S6/ST using things like Nash or Jugo, it is also possible to calculate S6/S2 using lnC6, lnKSO2S2, LnCS2, and logfo2, as in the supporting information of ONeill and Mavrogenes (2022)

• It is also possible to do this using the CS6 expression from Boulling and Wood (2022), and Gorojovsky and Wood (2026)

• Grab excel file here: https://github.com/PennyWieser/PySulfSat/blob/main/docs/Examples/S6_S2_Corrections/PetrologCalculations.xlsx

import matplotlib.pyplot as plt
import numpy as np
import pandas as pd
import PySulfSat as ss
import Thermobar as pt
pd.options.display.max_columns = None

Lets load our Petrolog Fractional crystallization path

df_out=ss.import_data('PetrologCalculations.xlsx', Petrolog=True)
df_out.head()

We have replaced all missing liquid oxides and strings with zeros.

	SiO2_Liq	TiO2_Liq	Al2O3_Liq	FeOt_Liq	MnO_Liq	MgO_Liq	CaO_Liq	Na2O_Liq	K2O_Liq	P2O5_Liq	H2O_Liq	Fe3Fet_Liq	Ni_Liq_ppm	Cu_Liq_ppm	SiO2_magma	TiO2_magma	Al2O3_magma	Fe2O3_magma	FeO_magma	MnO_magma	MgO_magma	CaO_magma	Na2O_magma	K2O_magma	P2O5_magma	Cr2O3_magma	Ni_magma	Cu_magma	Cr2O3_Liq	Ni_Liq	Cu_Liq	SiO2_cumulate	TiO2_cumulate	Al2O3_cumulate	Fe2O3_cumulate	FeO_cumulate	MnO_cumulate	MgO_cumulate	CaO_cumulate	Na2O_cumulate	K2O_cumulate	P2O5_cumulate	Cr2O3_cumulate	Ni_cumulate	Cu_cumulate	Temperature	Temperature_Olv	Olv_Fo_magma	Olv_Kd	Olv_Fo_cumulate	Pressure(kbar)	Lg(fO2)	dNNO	density	Ln(viscosity)	Melt_%_magma	Olv_%_magma	Olv_Peritectic	Fluid_%_magma	Olv_%_cumulate	Sample	Unnamed:58	T_K	P_kbar	Fraction_melt	Sample_ID_Liq
0	49.9010	0.9981	14.9715	8.981890	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0	0.098586	697.8	99.8	49.9010	0.9981	14.9715	0.9839	8.0964	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0998	697.8	99.8	0.0998	697.8	99.8	40.2986	0	0	0	11.7372	0	46.9121	0	0	0	0	0	8257.6	10.0	1253.281	1253.281	87.69	0.308	87.69	1	-7.72	-0.7	2.683	6.25	99.9900	0	N	0	0.0100	PetrologDefault	08:21:15	1526.431	1	0.999900	0
1	49.9978	1.0081	15.1220	8.952251	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.0	0.097947	624.6	100.7	49.9978	1.0081	15.1220	0.9743	8.0754	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.1008	624.6	100.7	0.1008	624.6	100.7	40.2698	0	0	0	11.9273	0	46.7855	0	0	0	0	0	7984.5	10.0	1243.430	1243.430	87.28	0.309	87.49	1	-7.83	-0.7	2.682	6.38	98.9950	0	N	0	1.0050	PetrologDefault	08:21:15	1516.580	1	0.989950	1
2	50.0982	1.0185	15.2770	8.917591	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.0	0.097380	554.8	101.6	50.0982	1.0185	15.2770	0.9649	8.0492	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.1018	554.8	101.6	0.1018	554.8	101.6	40.2390	0	0	0	12.1280	0	46.6507	0	0	0	0	0	7708.8	10.1	1233.064	1233.064	86.83	0.310	87.27	1	-7.94	-0.7	2.681	6.52	97.9904	0	N	0	2.0096	PetrologDefault	08:21:15	1506.214	1	0.979904	2
3	50.2003	1.0289	15.4337	8.878271	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.0	0.096919	489.9	102.6	50.2003	1.0289	15.4337	0.9561	8.0178	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.1029	489.9	102.6	0.1029	489.9	102.6	40.2069	0	0	0	12.3359	0	46.5096	0	0	0	0	0	7436.5	10.1	1222.361	1222.361	86.36	0.311	87.05	1	-8.05	-0.7	2.680	6.67	96.9959	0	N	0	3.0041	PetrologDefault	08:21:15	1495.511	1	0.969959	3
4	50.3062	1.0397	15.5950	8.832931	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.0	0.096540	428.7	103.5	50.3062	1.0397	15.5950	0.9475	7.9802	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.1040	428.7	103.5	0.1040	428.7	103.5	40.1725	0	0	0	12.5558	0	46.3589	0	0	0	0	0	7162.8	10.2	1211.080	1211.080	85.84	0.312	86.81	1	-8.18	-0.7	2.679	6.83	95.9923	0	N	0	4.0077	PetrologDefault	08:21:15	1484.230	1	0.959923	4

Option 1 - Calculations from Fe3FeT_Liq ratio

• ONeill and Mavrogenes have the option to enter a Fe3/FeT ratio

calc_GivenFe3=ss.calculate_OM2022_S6St(df=df_out, T_K=df_out['T_K'],
                    Fe3Fet_Liq=df_out['Fe3Fet_Liq'])

calc_GivenFe3.head()

	S6St_Liq	LnCS2_calc	LnCS6_calc	LnKSO2S2	LnS6S2	deltaQFM_calc	SiO2_Liq	TiO2_Liq	Al2O3_Liq	FeOt_Liq	MnO_Liq	MgO_Liq	CaO_Liq	Na2O_Liq	K2O_Liq	P2O5_Liq	H2O_Liq	Fe3Fet_Liq	Ni_Liq_ppm	Cu_Liq_ppm	SiO2_magma	TiO2_magma	Al2O3_magma	Fe2O3_magma	FeO_magma	MnO_magma	MgO_magma	CaO_magma	Na2O_magma	K2O_magma	P2O5_magma	Cr2O3_magma	Ni_magma	Cu_magma	Cr2O3_Liq	Ni_Liq	Cu_Liq	SiO2_cumulate	TiO2_cumulate	Al2O3_cumulate	Fe2O3_cumulate	FeO_cumulate	MnO_cumulate	MgO_cumulate	CaO_cumulate	Na2O_cumulate	K2O_cumulate	P2O5_cumulate	Cr2O3_cumulate	Ni_cumulate	Cu_cumulate	Temperature	Temperature_Olv	Olv_Fo_magma	Olv_Kd	Olv_Fo_cumulate	Pressure(kbar)	Lg(fO2)	dNNO	density	Ln(viscosity)	Melt_%_magma	Olv_%_magma	Olv_Peritectic	Fluid_%_magma	Olv_%_cumulate	Sample	Unnamed:58	T_K	P_kbar	Fraction_melt	Sample_ID_Liq	SiO2_Liq_mol_frac	MgO_Liq_mol_frac	MnO_Liq_mol_frac	FeOt_Liq_mol_frac	CaO_Liq_mol_frac	Al2O3_Liq_mol_frac	Na2O_Liq_mol_frac	K2O_Liq_mol_frac	TiO2_Liq_mol_frac	P2O5_Liq_mol_frac	Si_Liq_cat_frac	Mg_Liq_cat_frac	Mn_Liq_cat_frac	Fet_Liq_cat_frac	Ca_Liq_cat_frac	Al_Liq_cat_frac	Na_Liq_cat_frac	K_Liq_cat_frac	Ti_Liq_cat_frac	P_Liq_cat_frac	Mg_Number_Liq_NoFe3	Mg_Number_Liq_Fe3	logfo2_calc	Fe2_Liq_cat_frac
0	0.010907	-2.202696	12.717740	-16.307958	-4.507372	0.072520	49.9010	0.9981	14.9715	8.981890	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0	0.098586	697.8	99.8	49.9010	0.9981	14.9715	0.9839	8.0964	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0998	697.8	99.8	0.0998	697.8	99.8	40.2986	0	0	0	11.7372	0	46.9121	0	0	0	0	0	8257.6	10.0	1253.281	1253.281	87.69	0.308	87.69	1	-7.72	-0.7	2.683	6.25	99.9900	0	N	0	0.0100	PetrologDefault	08:21:15	1526.431	1	0.999900	0	0.512519	0.152749	0.000868	0.077148	0.131804	0.090614	0.024845	0.001308	0.007711	0.000434	0.458753	0.136725	0.000777	0.069055	0.117977	0.162215	0.044477	0.002341	0.006902	0.000777	0.664416	0.687150	-7.759923	0.062247
1	0.009125	-2.291371	12.841533	-16.541783	-4.687537	0.043105	49.9978	1.0081	15.1220	8.952251	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.0	0.097947	624.6	100.7	49.9978	1.0081	15.1220	0.9743	8.0754	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.1008	624.6	100.7	0.1008	624.6	100.7	40.2698	0	0	0	11.9273	0	46.7855	0	0	0	0	0	7984.5	10.0	1243.430	1243.430	87.28	0.309	87.49	1	-7.83	-0.7	2.682	6.38	98.9950	0	N	0	1.0050	PetrologDefault	08:21:15	1516.580	1	0.989950	1	0.514716	0.147430	0.000879	0.077073	0.133441	0.091739	0.025153	0.001324	0.007806	0.000439	0.460120	0.131792	0.000786	0.068898	0.119287	0.164016	0.044970	0.002367	0.006978	0.000785	0.656686	0.679537	-7.895957	0.062150
2	0.007642	-2.386390	12.973811	-16.791165	-4.866361	0.014462	50.0982	1.0185	15.2770	8.917591	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.0	0.097380	554.8	101.6	50.0982	1.0185	15.2770	0.9649	8.0492	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.1018	554.8	101.6	0.1018	554.8	101.6	40.2390	0	0	0	12.1280	0	46.6507	0	0	0	0	0	7708.8	10.1	1233.064	1233.064	86.83	0.310	87.27	1	-7.94	-0.7	2.681	6.52	97.9904	0	N	0	2.0096	PetrologDefault	08:21:15	1506.214	1	0.979904	2	0.516990	0.141962	0.000890	0.076960	0.135133	0.092902	0.025472	0.001341	0.007906	0.000445	0.461532	0.126733	0.000794	0.068704	0.120637	0.165873	0.045480	0.002394	0.007058	0.000794	0.648452	0.671438	-8.038297	0.062014
3	0.006445	-2.486329	13.112513	-17.052315	-5.038010	-0.012291	50.2003	1.0289	15.4337	8.878271	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.0	0.096919	489.9	102.6	50.2003	1.0289	15.4337	0.9561	8.0178	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.1029	489.9	102.6	0.1029	489.9	102.6	40.2069	0	0	0	12.3359	0	46.5096	0	0	0	0	0	7436.5	10.1	1222.361	1222.361	86.36	0.311	87.05	1	-8.05	-0.7	2.680	6.67	96.9959	0	N	0	3.0041	PetrologDefault	08:21:15	1495.511	1	0.969959	3	0.519296	0.136456	0.000902	0.076806	0.136848	0.094082	0.025796	0.001358	0.008006	0.000451	0.462960	0.121652	0.000804	0.068473	0.122002	0.167751	0.045995	0.002421	0.007137	0.000803	0.639844	0.662987	-8.184099	0.061837
4	0.005446	-2.593732	13.261139	-17.331682	-5.207370	-0.037990	50.3062	1.0397	15.5950	8.832931	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.0	0.096540	428.7	103.5	50.3062	1.0397	15.5950	0.9475	7.9802	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.1040	428.7	103.5	0.1040	428.7	103.5	40.1725	0	0	0	12.5558	0	46.3589	0	0	0	0	0	7162.8	10.2	1211.080	1211.080	85.84	0.312	86.81	1	-8.18	-0.7	2.679	6.83	95.9923	0	N	0	4.0077	PetrologDefault	08:21:15	1484.230	1	0.959923	4	0.521683	0.130805	0.000913	0.076603	0.138622	0.095301	0.026130	0.001375	0.008110	0.000457	0.464435	0.116451	0.000813	0.068197	0.123411	0.169686	0.046525	0.002449	0.007220	0.000813	0.630658	0.653976	-8.337134	0.061613

Option 2 - Calculations using logfo2

calc_Givenfo2=ss.calculate_OM2022_S6St(df=df_out,
                    T_K=df_out['T_K'],
                    logfo2=df_out['Lg(fO2)'])
calc_Givenfo2.head()

	S6St_Liq	LnCS2_calc	LnCS6_calc	LnKSO2S2	LnS6S2	deltaQFM_calc	SiO2_Liq	TiO2_Liq	Al2O3_Liq	FeOt_Liq	MnO_Liq	MgO_Liq	CaO_Liq	Na2O_Liq	K2O_Liq	P2O5_Liq	H2O_Liq	Fe3Fet_Liq	Ni_Liq_ppm	Cu_Liq_ppm	SiO2_magma	TiO2_magma	Al2O3_magma	Fe2O3_magma	FeO_magma	MnO_magma	MgO_magma	CaO_magma	Na2O_magma	K2O_magma	P2O5_magma	Cr2O3_magma	Ni_magma	Cu_magma	Cr2O3_Liq	Ni_Liq	Cu_Liq	SiO2_cumulate	TiO2_cumulate	Al2O3_cumulate	Fe2O3_cumulate	FeO_cumulate	MnO_cumulate	MgO_cumulate	CaO_cumulate	Na2O_cumulate	K2O_cumulate	P2O5_cumulate	Cr2O3_cumulate	Ni_cumulate	Cu_cumulate	Temperature	Temperature_Olv	Olv_Fo_magma	Olv_Kd	Olv_Fo_cumulate	Pressure(kbar)	Lg(fO2)	dNNO	density	Ln(viscosity)	Melt_%_magma	Olv_%_magma	Olv_Peritectic	Fluid_%_magma	Olv_%_cumulate	Sample	Unnamed:58	T_K	P_kbar	Fraction_melt	Sample_ID_Liq	SiO2_Liq_mol_frac	MgO_Liq_mol_frac	MnO_Liq_mol_frac	FeOt_Liq_mol_frac	CaO_Liq_mol_frac	Al2O3_Liq_mol_frac	Na2O_Liq_mol_frac	K2O_Liq_mol_frac	TiO2_Liq_mol_frac	P2O5_Liq_mol_frac	Si_Liq_cat_frac	Mg_Liq_cat_frac	Mn_Liq_cat_frac	Fet_Liq_cat_frac	Ca_Liq_cat_frac	Al_Liq_cat_frac	Na_Liq_cat_frac	K_Liq_cat_frac	Ti_Liq_cat_frac	P_Liq_cat_frac	Mg_Number_Liq_NoFe3	Mg_Number_Liq_Fe3	Fe2Fet_Liq_calc	Fe2_Liq_cat_frac
0	0.013060	-2.202696	12.716201	-16.307958	-4.325059	0.112443	49.9010	0.9981	14.9715	8.981890	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0	0.098586	697.8	99.8	49.9010	0.9981	14.9715	0.9839	8.0964	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0998	697.8	99.8	0.0998	697.8	99.8	40.2986	0	0	0	11.7372	0	46.9121	0	0	0	0	0	8257.6	10.0	1253.281	1253.281	87.69	0.308	87.69	1	-7.72	-0.7	2.683	6.25	99.9900	0	N	0	0.0100	PetrologDefault	08:21:15	1526.431	1	0.999900	0	0.512519	0.152749	0.000868	0.077148	0.131804	0.090614	0.024845	0.001308	0.007711	0.000434	0.458753	0.136725	0.000777	0.069055	0.117977	0.162215	0.044477	0.002341	0.006902	0.000777	0.664416	0.687150	0.899353	0.062105
1	0.012293	-2.291371	12.838979	-16.541783	-4.386349	0.109061	49.9978	1.0081	15.1220	8.952251	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.0	0.097947	624.6	100.7	49.9978	1.0081	15.1220	0.9743	8.0754	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.1008	624.6	100.7	0.1008	624.6	100.7	40.2698	0	0	0	11.9273	0	46.7855	0	0	0	0	0	7984.5	10.0	1243.430	1243.430	87.28	0.309	87.49	1	-7.83	-0.7	2.682	6.38	98.9950	0	N	0	1.0050	PetrologDefault	08:21:15	1516.580	1	0.989950	1	0.514716	0.147430	0.000879	0.077073	0.133441	0.091739	0.025153	0.001324	0.007806	0.000439	0.460120	0.131792	0.000786	0.068898	0.119287	0.164016	0.044970	0.002367	0.006978	0.000785	0.656686	0.679537	0.898646	0.061915
2	0.011920	-2.386390	12.969981	-16.791165	-4.417515	0.112759	50.0982	1.0185	15.2770	8.917591	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.0	0.097380	554.8	101.6	50.0982	1.0185	15.2770	0.9649	8.0492	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.1018	554.8	101.6	0.1018	554.8	101.6	40.2390	0	0	0	12.1280	0	46.6507	0	0	0	0	0	7708.8	10.1	1233.064	1233.064	86.83	0.310	87.27	1	-7.94	-0.7	2.681	6.52	97.9904	0	N	0	2.0096	PetrologDefault	08:21:15	1506.214	1	0.979904	2	0.516990	0.141962	0.000890	0.076960	0.135133	0.092902	0.025472	0.001341	0.007906	0.000445	0.461532	0.126733	0.000794	0.068704	0.120637	0.165873	0.045480	0.002394	0.007058	0.000794	0.648452	0.671438	0.897532	0.061664
3	0.011824	-2.486329	13.107247	-17.052315	-4.425728	0.121808	50.2003	1.0289	15.4337	8.878271	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.0	0.096919	489.9	102.6	50.2003	1.0289	15.4337	0.9561	8.0178	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.1029	489.9	102.6	0.1029	489.9	102.6	40.2069	0	0	0	12.3359	0	46.5096	0	0	0	0	0	7436.5	10.1	1222.361	1222.361	86.36	0.311	87.05	1	-8.05	-0.7	2.680	6.67	96.9959	0	N	0	3.0041	PetrologDefault	08:21:15	1495.511	1	0.969959	3	0.519296	0.136456	0.000902	0.076806	0.136848	0.094082	0.025796	0.001358	0.008006	0.000451	0.462960	0.121652	0.000804	0.068473	0.122002	0.167751	0.045995	0.002421	0.007137	0.000803	0.639844	0.662987	0.896111	0.061360
4	0.011097	-2.593732	13.254935	-17.331682	-4.489943	0.119144	50.3062	1.0397	15.5950	8.832931	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.0	0.096540	428.7	103.5	50.3062	1.0397	15.5950	0.9475	7.9802	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.1040	428.7	103.5	0.1040	428.7	103.5	40.1725	0	0	0	12.5558	0	46.3589	0	0	0	0	0	7162.8	10.2	1211.080	1211.080	85.84	0.312	86.81	1	-8.18	-0.7	2.679	6.83	95.9923	0	N	0	4.0077	PetrologDefault	08:21:15	1484.230	1	0.959923	4	0.521683	0.130805	0.000913	0.076603	0.138622	0.095301	0.026130	0.001375	0.008110	0.000457	0.464435	0.116451	0.000813	0.068197	0.123411	0.169686	0.046525	0.002449	0.007220	0.000813	0.630658	0.653976	0.895278	0.061055

Now lets use Boulliung and Wood (2022)

• Note, that their lnCS6 is related to the logCS6 in ONeill and Mavrogenes (2022) in a rather convouted way. PySulfSat does the conversion for you

calc_Givenfo2_BW=ss.calculate_BW2022_OM2022_S6St(df=df_out,
                    T_K=df_out['T_K'],
                    logfo2=df_out['Lg(fO2)'])

calc_Givenfo2_BW.head()

	S6St_Liq	LnCS2_calc	LnCS6_calc	LnKSO2S2	LnS6S2	deltaQFM_calc	SiO2_Liq	TiO2_Liq	Al2O3_Liq	FeOt_Liq	MnO_Liq	MgO_Liq	CaO_Liq	Na2O_Liq	K2O_Liq	P2O5_Liq	H2O_Liq	Fe3Fet_Liq	Ni_Liq_ppm	Cu_Liq_ppm	SiO2_magma	TiO2_magma	Al2O3_magma	Fe2O3_magma	FeO_magma	MnO_magma	MgO_magma	CaO_magma	Na2O_magma	K2O_magma	P2O5_magma	Cr2O3_magma	Ni_magma	Cu_magma	Cr2O3_Liq	Ni_Liq	Cu_Liq	SiO2_cumulate	TiO2_cumulate	Al2O3_cumulate	Fe2O3_cumulate	FeO_cumulate	MnO_cumulate	MgO_cumulate	CaO_cumulate	Na2O_cumulate	K2O_cumulate	P2O5_cumulate	Cr2O3_cumulate	Ni_cumulate	Cu_cumulate	Temperature	Temperature_Olv	Olv_Fo_magma	Olv_Kd	Olv_Fo_cumulate	Pressure(kbar)	Lg(fO2)	dNNO	density	Ln(viscosity)	Melt_%_magma	Olv_%_magma	Olv_Peritectic	Fluid_%_magma	Olv_%_cumulate	Sample	Unnamed:58	T_K	P_kbar	Fraction_melt	Sample_ID_Liq	SiO2_Liq_mol_frac	MgO_Liq_mol_frac	MnO_Liq_mol_frac	FeOt_Liq_mol_frac	CaO_Liq_mol_frac	Al2O3_Liq_mol_frac	Na2O_Liq_mol_frac	K2O_Liq_mol_frac	TiO2_Liq_mol_frac	P2O5_Liq_mol_frac	Si_Liq_cat_frac	Mg_Liq_cat_frac	Mn_Liq_cat_frac	Fet_Liq_cat_frac	Ca_Liq_cat_frac	Al_Liq_cat_frac	Na_Liq_cat_frac	K_Liq_cat_frac	Ti_Liq_cat_frac	P_Liq_cat_frac	Mg_Number_Liq_NoFe3	Mg_Number_Liq_Fe3	Fe2Fet_Liq_calc	Fe2_Liq_cat_frac
0	0.006151	-2.202696	11.956274	-16.307958	-5.084986	-15.552443	49.9010	0.9981	14.9715	8.981890	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0	0.098586	697.8	99.8	49.9010	0.9981	14.9715	0.9839	8.0964	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0998	697.8	99.8	0.0998	697.8	99.8	40.2986	0	0	0	11.7372	0	46.9121	0	0	0	0	0	8257.6	10.0	1253.281	1253.281	87.69	0.308	87.69	1	-7.72	-0.7	2.683	6.25	99.9900	0	N	0	0.0100	PetrologDefault	08:21:15	1526.431	1	0.999900	0	0.512519	0.152749	0.000868	0.077148	0.131804	0.090614	0.024845	0.001308	0.007711	0.000434	0.458753	0.136725	0.000777	0.069055	0.117977	0.162215	0.044477	0.002341	0.006902	0.000777	0.664416	0.687150	0.999986	0.069054
1	0.005544	-2.291371	12.035855	-16.541783	-5.189473	-15.769061	49.9978	1.0081	15.1220	8.952251	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.0	0.097947	624.6	100.7	49.9978	1.0081	15.1220	0.9743	8.0754	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.1008	624.6	100.7	0.1008	624.6	100.7	40.2698	0	0	0	11.9273	0	46.7855	0	0	0	0	0	7984.5	10.0	1243.430	1243.430	87.28	0.309	87.49	1	-7.83	-0.7	2.682	6.38	98.9950	0	N	0	1.0050	PetrologDefault	08:21:15	1516.580	1	0.989950	1	0.514716	0.147430	0.000879	0.077073	0.133441	0.091739	0.025153	0.001324	0.007806	0.000439	0.460120	0.131792	0.000786	0.068898	0.119287	0.164016	0.044970	0.002367	0.006978	0.000785	0.656686	0.679537	0.999988	0.068898
2	0.005133	-2.386390	12.120641	-16.791165	-5.266855	-15.992759	50.0982	1.0185	15.2770	8.917591	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.0	0.097380	554.8	101.6	50.0982	1.0185	15.2770	0.9649	8.0492	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.1018	554.8	101.6	0.1018	554.8	101.6	40.2390	0	0	0	12.1280	0	46.6507	0	0	0	0	0	7708.8	10.1	1233.064	1233.064	86.83	0.310	87.27	1	-7.94	-0.7	2.681	6.52	97.9904	0	N	0	2.0096	PetrologDefault	08:21:15	1506.214	1	0.979904	2	0.516990	0.141962	0.000890	0.076960	0.135133	0.092902	0.025472	0.001341	0.007906	0.000445	0.461532	0.126733	0.000794	0.068704	0.120637	0.165873	0.045480	0.002394	0.007058	0.000794	0.648452	0.671438	0.999989	0.068703
3	0.004852	-2.486329	12.209394	-17.052315	-5.323581	-16.221808	50.2003	1.0289	15.4337	8.878271	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.0	0.096919	489.9	102.6	50.2003	1.0289	15.4337	0.9561	8.0178	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.1029	489.9	102.6	0.1029	489.9	102.6	40.2069	0	0	0	12.3359	0	46.5096	0	0	0	0	0	7436.5	10.1	1222.361	1222.361	86.36	0.311	87.05	1	-8.05	-0.7	2.680	6.67	96.9959	0	N	0	3.0041	PetrologDefault	08:21:15	1495.511	1	0.969959	3	0.519296	0.136456	0.000902	0.076806	0.136848	0.094082	0.025796	0.001358	0.008006	0.000451	0.462960	0.121652	0.000804	0.068473	0.122002	0.167751	0.045995	0.002421	0.007137	0.000803	0.639844	0.662987	0.999990	0.068473
4	0.004318	-2.593732	12.304240	-17.331682	-5.440638	-16.479144	50.3062	1.0397	15.5950	8.832931	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.0	0.096540	428.7	103.5	50.3062	1.0397	15.5950	0.9475	7.9802	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.1040	428.7	103.5	0.1040	428.7	103.5	40.1725	0	0	0	12.5558	0	46.3589	0	0	0	0	0	7162.8	10.2	1211.080	1211.080	85.84	0.312	86.81	1	-8.18	-0.7	2.679	6.83	95.9923	0	N	0	4.0077	PetrologDefault	08:21:15	1484.230	1	0.959923	4	0.521683	0.130805	0.000913	0.076603	0.138622	0.095301	0.026130	0.001375	0.008110	0.000457	0.464435	0.116451	0.000813	0.068197	0.123411	0.169686	0.046525	0.002449	0.007220	0.000813	0.630658	0.653976	0.999992	0.068196

Now lets use Gorojovsky and Wood (2026) - EPSL - 10.1016/j.epsl.2026.120088

• They provide a new model for both Cs2- and Cs6.

calc_Givenfo2_BW=ss.calculate_BW2022_OM2022_S6St(df=df_out,
                    T_K=df_out['T_K'],
                    logfo2=df_out['Lg(fO2)'])

calc_Givenfo2_BW.head()

	S6St_Liq	LnCS2_calc	LnCS6_calc	LnKSO2S2	LnS6S2	deltaQFM_calc	SiO2_Liq	TiO2_Liq	Al2O3_Liq	FeOt_Liq	MnO_Liq	MgO_Liq	CaO_Liq	Na2O_Liq	K2O_Liq	P2O5_Liq	H2O_Liq	Fe3Fet_Liq	Ni_Liq_ppm	Cu_Liq_ppm	SiO2_magma	TiO2_magma	Al2O3_magma	Fe2O3_magma	FeO_magma	MnO_magma	MgO_magma	CaO_magma	Na2O_magma	K2O_magma	P2O5_magma	Cr2O3_magma	Ni_magma	Cu_magma	Cr2O3_Liq	Ni_Liq	Cu_Liq	SiO2_cumulate	TiO2_cumulate	Al2O3_cumulate	Fe2O3_cumulate	FeO_cumulate	MnO_cumulate	MgO_cumulate	CaO_cumulate	Na2O_cumulate	K2O_cumulate	P2O5_cumulate	Cr2O3_cumulate	Ni_cumulate	Cu_cumulate	Temperature	Temperature_Olv	Olv_Fo_magma	Olv_Kd	Olv_Fo_cumulate	Pressure(kbar)	Lg(fO2)	dNNO	density	Ln(viscosity)	Melt_%_magma	Olv_%_magma	Olv_Peritectic	Fluid_%_magma	Olv_%_cumulate	Sample	Unnamed:58	T_K	P_kbar	Fraction_melt	Sample_ID_Liq	SiO2_Liq_mol_frac	MgO_Liq_mol_frac	MnO_Liq_mol_frac	FeOt_Liq_mol_frac	CaO_Liq_mol_frac	Al2O3_Liq_mol_frac	Na2O_Liq_mol_frac	K2O_Liq_mol_frac	TiO2_Liq_mol_frac	P2O5_Liq_mol_frac	Si_Liq_cat_frac	Mg_Liq_cat_frac	Mn_Liq_cat_frac	Fet_Liq_cat_frac	Ca_Liq_cat_frac	Al_Liq_cat_frac	Na_Liq_cat_frac	K_Liq_cat_frac	Ti_Liq_cat_frac	P_Liq_cat_frac	Mg_Number_Liq_NoFe3	Mg_Number_Liq_Fe3	Fe2Fet_Liq_calc	Fe2_Liq_cat_frac
0	0.006151	-2.202696	11.956274	-16.307958	-5.084986	-15.552443	49.9010	0.9981	14.9715	8.981890	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0	0.098586	697.8	99.8	49.9010	0.9981	14.9715	0.9839	8.0964	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0998	697.8	99.8	0.0998	697.8	99.8	40.2986	0	0	0	11.7372	0	46.9121	0	0	0	0	0	8257.6	10.0	1253.281	1253.281	87.69	0.308	87.69	1	-7.72	-0.7	2.683	6.25	99.9900	0	N	0	0.0100	PetrologDefault	08:21:15	1526.431	1	0.999900	0	0.512519	0.152749	0.000868	0.077148	0.131804	0.090614	0.024845	0.001308	0.007711	0.000434	0.458753	0.136725	0.000777	0.069055	0.117977	0.162215	0.044477	0.002341	0.006902	0.000777	0.664416	0.687150	0.999986	0.069054
1	0.005544	-2.291371	12.035855	-16.541783	-5.189473	-15.769061	49.9978	1.0081	15.1220	8.952251	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.0	0.097947	624.6	100.7	49.9978	1.0081	15.1220	0.9743	8.0754	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.1008	624.6	100.7	0.1008	624.6	100.7	40.2698	0	0	0	11.9273	0	46.7855	0	0	0	0	0	7984.5	10.0	1243.430	1243.430	87.28	0.309	87.49	1	-7.83	-0.7	2.682	6.38	98.9950	0	N	0	1.0050	PetrologDefault	08:21:15	1516.580	1	0.989950	1	0.514716	0.147430	0.000879	0.077073	0.133441	0.091739	0.025153	0.001324	0.007806	0.000439	0.460120	0.131792	0.000786	0.068898	0.119287	0.164016	0.044970	0.002367	0.006978	0.000785	0.656686	0.679537	0.999988	0.068898
2	0.005133	-2.386390	12.120641	-16.791165	-5.266855	-15.992759	50.0982	1.0185	15.2770	8.917591	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.0	0.097380	554.8	101.6	50.0982	1.0185	15.2770	0.9649	8.0492	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.1018	554.8	101.6	0.1018	554.8	101.6	40.2390	0	0	0	12.1280	0	46.6507	0	0	0	0	0	7708.8	10.1	1233.064	1233.064	86.83	0.310	87.27	1	-7.94	-0.7	2.681	6.52	97.9904	0	N	0	2.0096	PetrologDefault	08:21:15	1506.214	1	0.979904	2	0.516990	0.141962	0.000890	0.076960	0.135133	0.092902	0.025472	0.001341	0.007906	0.000445	0.461532	0.126733	0.000794	0.068704	0.120637	0.165873	0.045480	0.002394	0.007058	0.000794	0.648452	0.671438	0.999989	0.068703
3	0.004852	-2.486329	12.209394	-17.052315	-5.323581	-16.221808	50.2003	1.0289	15.4337	8.878271	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.0	0.096919	489.9	102.6	50.2003	1.0289	15.4337	0.9561	8.0178	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.1029	489.9	102.6	0.1029	489.9	102.6	40.2069	0	0	0	12.3359	0	46.5096	0	0	0	0	0	7436.5	10.1	1222.361	1222.361	86.36	0.311	87.05	1	-8.05	-0.7	2.680	6.67	96.9959	0	N	0	3.0041	PetrologDefault	08:21:15	1495.511	1	0.969959	3	0.519296	0.136456	0.000902	0.076806	0.136848	0.094082	0.025796	0.001358	0.008006	0.000451	0.462960	0.121652	0.000804	0.068473	0.122002	0.167751	0.045995	0.002421	0.007137	0.000803	0.639844	0.662987	0.999990	0.068473
4	0.004318	-2.593732	12.304240	-17.331682	-5.440638	-16.479144	50.3062	1.0397	15.5950	8.832931	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.0	0.096540	428.7	103.5	50.3062	1.0397	15.5950	0.9475	7.9802	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.1040	428.7	103.5	0.1040	428.7	103.5	40.1725	0	0	0	12.5558	0	46.3589	0	0	0	0	0	7162.8	10.2	1211.080	1211.080	85.84	0.312	86.81	1	-8.18	-0.7	2.679	6.83	95.9923	0	N	0	4.0077	PetrologDefault	08:21:15	1484.230	1	0.959923	4	0.521683	0.130805	0.000913	0.076603	0.138622	0.095301	0.026130	0.001375	0.008110	0.000457	0.464435	0.116451	0.000813	0.068197	0.123411	0.169686	0.046525	0.002449	0.007220	0.000813	0.630658	0.653976	0.999992	0.068196

You can also input Fe3FeT_Liq

calc_GivenFe3Fet_GW=ss.calculate_GW2026_S6St(df=df_out,
                    T_K=df_out['T_K'],  P_kbar=1,
                    Fe3Fet_Liq=df_out['Fe3Fet_Liq'])

calc_GivenFe3Fet_GW.head()

overwriting Fe3Fet_Liq to that specified in the function input

	LogCs2_1atm	LogCS6_1atm	logS6S2_1atm	S6St_1atm	logS6S2_TW26	S6St_TW26	logS6S2_MC25	S6St_MC25	logS6S2_BW23	S6St_BW23	logfo2_used	SiO2_Liq	TiO2_Liq	Al2O3_Liq	FeOt_Liq	MnO_Liq	MgO_Liq	CaO_Liq	Na2O_Liq	K2O_Liq	P2O5_Liq	H2O_Liq	Fe3Fet_Liq	Ni_Liq_ppm	Cu_Liq_ppm	SiO2_magma	TiO2_magma	Al2O3_magma	Fe2O3_magma	FeO_magma	MnO_magma	MgO_magma	CaO_magma	Na2O_magma	K2O_magma	P2O5_magma	Cr2O3_magma	Ni_magma	Cu_magma	Cr2O3_Liq	Ni_Liq	Cu_Liq	SiO2_cumulate	TiO2_cumulate	Al2O3_cumulate	Fe2O3_cumulate	FeO_cumulate	MnO_cumulate	MgO_cumulate	CaO_cumulate	Na2O_cumulate	K2O_cumulate	P2O5_cumulate	Cr2O3_cumulate	Ni_cumulate	Cu_cumulate	Temperature	Temperature_Olv	Olv_Fo_magma	Olv_Kd	Olv_Fo_cumulate	Pressure(kbar)	Lg(fO2)	dNNO	density	Ln(viscosity)	Melt_%_magma	Olv_%_magma	Olv_Peritectic	Fluid_%_magma	Olv_%_cumulate	Sample	Unnamed:58	T_K	P_kbar	Fraction_melt	Sample_ID_Liq
0	-5.212045	8.165223	-4.185106	0.000065	-4.256646	0.000055	-4.228607	0.000059	-4.263852	0.000054	-8.781187	49.9010	0.9981	14.9715	8.981890	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0	0.098586	697.8	99.8	49.9010	0.9981	14.9715	0.9839	8.0964	0.0998	9.9763	11.9772	2.4953	0.1996	0.0998	0.0998	697.8	99.8	0.0998	697.8	99.8	40.2986	0	0	0	11.7372	0	46.9121	0	0	0	0	0	8257.6	10.0	1253.281	1253.281	87.69	0.308	87.69	1	-7.72	-0.7	2.683	6.25	99.9900	0	N	0	0.0100	PetrologDefault	08:21:15	1526.431	1	0.999900	0
1	-5.253700	8.285988	-4.301206	0.000050	-4.373210	0.000042	-4.344989	0.000045	-4.380463	0.000042	-8.920447	49.9978	1.0081	15.1220	8.952251	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.0	0.097947	624.6	100.7	49.9978	1.0081	15.1220	0.9743	8.0754	0.1008	9.6064	12.0976	2.5203	0.2016	0.1008	0.1008	624.6	100.7	0.1008	624.6	100.7	40.2698	0	0	0	11.9273	0	46.7855	0	0	0	0	0	7984.5	10.0	1243.430	1243.430	87.28	0.309	87.49	1	-7.83	-0.7	2.682	6.38	98.9950	0	N	0	1.0050	PetrologDefault	08:21:15	1516.580	1	0.989950	1
2	-5.298355	8.413772	-4.420622	0.000038	-4.493122	0.000032	-4.464706	0.000034	-4.500425	0.000032	-9.066375	50.0982	1.0185	15.2770	8.917591	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.0	0.097380	554.8	101.6	50.0982	1.0185	15.2770	0.9649	8.0492	0.1018	9.2279	12.2216	2.5462	0.2037	0.1018	0.1018	554.8	101.6	0.1018	554.8	101.6	40.2390	0	0	0	12.1280	0	46.6507	0	0	0	0	0	7708.8	10.1	1233.064	1233.064	86.83	0.310	87.27	1	-7.94	-0.7	2.681	6.52	97.9904	0	N	0	2.0096	PetrologDefault	08:21:15	1506.214	1	0.979904	2
3	-5.345352	8.546469	-4.540193	0.000029	-4.613211	0.000024	-4.584592	0.000026	-4.620566	0.000024	-9.216007	50.2003	1.0289	15.4337	8.878271	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.0	0.096919	489.9	102.6	50.2003	1.0289	15.4337	0.9561	8.0178	0.1029	8.8486	12.3469	2.5723	0.2058	0.1029	0.1029	489.9	102.6	0.1029	489.9	102.6	40.2069	0	0	0	12.3359	0	46.5096	0	0	0	0	0	7436.5	10.1	1222.361	1222.361	86.36	0.311	87.05	1	-8.05	-0.7	2.680	6.67	96.9959	0	N	0	3.0041	PetrologDefault	08:21:15	1495.511	1	0.969959	3
4	-5.395877	8.687167	-4.663752	0.000022	-4.737326	0.000018	-4.708489	0.000020	-4.744737	0.000018	-9.373398	50.3062	1.0397	15.5950	8.832931	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.0	0.096540	428.7	103.5	50.3062	1.0397	15.5950	0.9475	7.9802	0.1040	8.4612	12.4760	2.5992	0.2079	0.1040	0.1040	428.7	103.5	0.1040	428.7	103.5	40.1725	0	0	0	12.5558	0	46.3589	0	0	0	0	0	7162.8	10.2	1211.080	1211.080	85.84	0.312	86.81	1	-8.18	-0.7	2.679	6.83	95.9923	0	N	0	4.0077	PetrologDefault	08:21:15	1484.230	1	0.959923	4