[CHNOSZ-commits] r917 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT inst/extdata/OBIGT/testing inst/extdata/misc inst/extdata/thermo vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Tue Jun 3 06:27:20 CEST 2025
Author: jedick
Date: 2025-06-03 06:27:19 +0200 (Tue, 03 Jun 2025)
New Revision: 917
Removed:
pkg/CHNOSZ/inst/extdata/OBIGT/testing/GA.csv
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/inst/NEWS.Rd
pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv
pkg/CHNOSZ/inst/extdata/thermo/refs.csv
pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
pkg/CHNOSZ/vignettes/OBIGT.Rmd
pkg/CHNOSZ/vignettes/OBIGT.bib
pkg/CHNOSZ/vignettes/anintro.Rmd
Log:
Move data from Huston and Bastrakov (2024) to default database
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2025-06-02 09:14:27 UTC (rev 916)
+++ pkg/CHNOSZ/DESCRIPTION 2025-06-03 04:27:19 UTC (rev 917)
@@ -1,6 +1,6 @@
-Date: 2025-06-02
+Date: 2025-06-03
Package: CHNOSZ
-Version: 2.1.0-88
+Version: 2.1.0-89
Title: Thermodynamic Calculations and Diagrams for Geochemistry
Authors at R: c(
person("Jeffrey", "Dick", , "j3ffdick at gmail.com", role = c("aut", "cre"),
Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd 2025-06-02 09:14:27 UTC (rev 916)
+++ pkg/CHNOSZ/inst/NEWS.Rd 2025-06-03 04:27:19 UTC (rev 917)
@@ -15,7 +15,7 @@
\newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{<I>C<sub>P</sub></I>}}{Cp}}}
\newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{Δ<I>G</I>°}}{ΔG°}}}
-\section{Changes in CHNOSZ version 2.1.0-85 (2025-06-01)}{
+\section{Changes in CHNOSZ version 2.1.0-89 (2025-06-03)}{
\subsection{OBIGT DATABASE FORMAT}{
\itemize{
@@ -37,7 +37,16 @@
\item Add tantalum species from
\href{https://doi.org/10.1016/j.gca.2024.10.019}{Hu et al. (2024)}.
- \item Add Pd(HS)\s{4}\S{-2} and Pt(HS)\s{4}\S{-2} from
+ \item Add germanium, indium, gallium, and cadmium minerals and aqueous
+ species from \href{https://doi.org/10.1080/08120099.2024.2423772}{Huston
+ and Bastrakov (2024)} and references therein. Move Cd and In chloride,
+ In fluoride, and Ga hydroxide complexes from
+ \href{https://doi.org/10.1016/S0016-7037(96)00339-0}{Shock et al. (1997)}
+ and \href{https://doi.org/10.1016/S0016-7037(97)00009-4}{Sverjensky et
+ al. (1997)} to optional data.
+
+ \item Add palladium and platinum hydrosulfide complexes
+ (Pd(HS)\s{4}\S{-2} and Pt(HS)\s{4}\S{-2}) from
\href{https://doi.org/10.1016/j.gca.2024.12.019}{Laskar et al. (2024)}.
\item Add aqueous uranyl complexes from
@@ -51,7 +60,7 @@
\item Add alkylamines, benzylamines, and aminiums from
\href{https://doi.org/10.1016/j.gca.2024.03.013}{Robinson et al. (2024)}.
- \item Add Sn chloride complexes and updated parameters for Sn\S{+2} and
+ \item Add tin chloride complexes and updated parameters for Sn\S{+2} and
Th\S{+4} from \href{https://doi.org/10.1016/j.gsf.2023.101624}{Liu et al.
(2023)}.
@@ -100,10 +109,6 @@
for testing, including \file{SiO2.csv} (renamed from \file{AS04.csv}) and
\file{GEMSFIT.csv} in addition to those listed below.
- \item Add \file{testing/GA.csv}: Germanium, indium, gallium, and cadmium
- species from \href{https://doi.org/10.1080/08120099.2024.2423772}{Huston
- and Bastrakov (2024)}.
-
\item Add \file{testing/IGEM.csv}: Au and Cu complexes and
SO\s{4}\S{-2}-bearing species from researchers at IGEM RAS.
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv 2025-06-02 09:14:27 UTC (rev 916)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv 2025-06-03 04:27:19 UTC (rev 917)
@@ -287,29 +287,35 @@
HUO4-,HUO4-,HUO4-,aq,SSB97,NA,1994-05-18,HKF,cal,-314800,-362900,-20.2,22.1,18.4,4.9364,4.2748,4.0637,-2.9556,36.9351,1.4672,1.9339,-1
UO4-2,UO4-2,UO4-2,aq,SSB97,NA,1994-05-18,HKF,cal,-296000,-346200,-27.1,-44.4,15.4,5.0964,4.6606,3.9223,-2.9716,13.513,-12.0788,3.6219,-2
HCl,HCl,HCl,aq,MS97.2,SLOP98.11,1996-07-30,HKF,cal,-30410,-42054,3.2,NA,NA,1.2547,-4.7177,7.6043,-2.584,16.7134,2.8727,-0.7,0
-ZnCl+,ZnCl+,ZnCl+,aq,SSH97.3,NA,1997-09-16,HKF,cal,-66850,-66240,23,19.9,-1.28,1.6583,-3.7293,7.2088,-2.6248,19.6947,1.0191,0.2025,1
-ZnCl2,ZnCl2,ZnCl2,aq,SSH97.3,NA,1997-09-16,HKF,cal,-98300,-109080,27.03,34.7,24.82,5.1486,4.7929,3.8592,-2.9771,26.1528,4.0338,-0.038,0
-ZnCl3-,ZnCl3-,ZnCl3-,aq,SSH97.3,NA,1997-10-02,HKF,cal,-129310,-151060,25,41.97,53.9,9.5636,15.5732,-0.3779,-3.4227,42.2912,5.5147,1.2513,-1
-Zn(Ac)+,Zn(Ac)+,ZnCH3COO+,aq,SSH97.4,NA,1997-09-18,HKF,cal,-125660,-155120,9.4,86.2,21.52,4.8484,4.06,4.1473,-2.9468,60.4626,14.5244,0.41,1
-Zn(Ac)2,Zn(Ac)2,Zn(CH3COO)2,aq,SSH97.4,NA,1997-09-18,HKF,cal,-216450,-271500,22.47,193.3,73.02,11.7443,20.8978,-2.4707,-3.6429,119.1022,36.3407,-0.038,0
-Zn(Ac)3-,Zn(Ac)3-,Zn(CH3COO)3-,aq,SSH97.4,SLOP16.2,1998-06-02,HKF,cal,-305740,-408093,25,316.5,130.4,20.0332,41.1373,-10.4257,-4.4796,203.1827,61.4365,1.2513,-1
+Ag(HS)2-,Ag(HS)2-,Ag(HS)2-,aq,SSH97.1,NA,1997-10-09,HKF,cal,0,-8200,44.68,38.1,60.5,10.3654,17.5311,-1.1475,-3.5037,37.2753,4.7273,0.9527,-1
+Au(HS)2-,Au(HS)2-,Au(HS)2-,aq,SSH97.1,NA,1997-10-09,HKF,cal,2429,-2509,56.77,6.06,75.39,12.342,22.3572,-3.0443,-3.7032,16.8038,-1.8007,0.7693,-1
AgCl,AgCl,AgCl,aq,SSH97.3,NA,1997-09-16,HKF,cal,-17450,-18270,34.1,6.7,25.24,5.2088,4.9399,3.8015,-2.9832,9.8168,-1.6698,-0.03,0
AgCl2-,AgCl2-,AgCl2-,aq,SSH97.3,NA,1997-09-16,HKF,cal,-51560,-61130,47,7.8,54.37,9.5149,15.4544,-0.3312,-3.4178,19.185,-1.4457,0.9169,-1
AgCl3-2,AgCl3-2,AgCl3-2,aq,SSH97.3,NA,1997-10-02,HKF,cal,-82710,-105613,44.5,10.69,86.82,14.504,27.6363,-5.1192,-3.9214,35.8339,-0.857,2.5402,-2
AuCl,AuCl,AuCl,aq,SSH97.3,NA,1997-10-02,HKF,cal,-3184,-2140,41.47,-9.83,38.61,7.0357,9.4008,2.0481,-3.1676,0.0551,-5.0371,-0.038,0
AuCl2-,AuCl2-,AuCl2-,aq,SSH97.3,NA,1997-10-02,HKF,cal,-36781,-44725,53.6,-24.52,69.26,11.5192,20.3482,-2.2547,-3.6201,-0.6764,-8.03,0.8173,-1
+CdCl+,CdCl+,CdCl+,aq,SSH97.3,NA,1997-10-02,HKF,cal,-52627,-59392,0.75,26.47,8.42,3.099,-0.2116,5.8262,-2.7702,26.6485,2.3572,0.5394,1
+CdCl2,CdCl2,CdCl2,aq,SSH97.3,NA,1997-10-02,HKF,cal,-84851,-101362,10.31,48.52,35.62,6.6265,8.4016,2.4408,-3.1263,34.2501,6.8482,-0.038,0
+CdCl3-,CdCl3-,CdCl3-,aq,SSH97.3,NA,1997-10-02,HKF,cal,-115971,-144916,10.86,62.74,65.93,11.2826,19.7705,-2.0276,-3.5963,56.4451,9.7459,1.4662,-1
+CdCl4-2,CdCl4-2,CdCl4-2,aq,SSH97.3,NA,1997-10-02,HKF,cal,-146081,-190793,0.23,69.14,99.7,16.4919,32.4903,-7.0271,-4.1221,76.2256,11.0502,3.206,-2
+CoCl+,CoCl+,CoCl+,aq,SSH97.3,NA,2007-10-16,HKF,cal,-45157,-53965,-11.27,17.02,-1.5,1.8028,-3.3766,7.0702,-2.6394,22.7656,0.4323,0.7191,1
CuCl,CuCl,CuCl,aq,SSH97.3,NA,1997-10-02,HKF,cal,-22608,-26338,22.06,19.64,17.22,4.1084,2.253,4.8575,-2.8721,17.3292,0.967,-0.038,0
CuCl2-,CuCl2-,CuCl2-,aq,SSH97.3,NA,1997-10-02,HKF,cal,-58038,-72903,26.96,32.99,45.43,8.3943,12.7182,0.7442,-3.3047,36.7555,3.6846,1.2219,-1
-Ag(HS)2-,Ag(HS)2-,Ag(HS)2-,aq,SSH97.1,NA,1997-10-09,HKF,cal,0,-8200,44.68,38.1,60.5,10.3654,17.5311,-1.1475,-3.5037,37.2753,4.7273,0.9527,-1
-Au(HS)2-,Au(HS)2-,Au(HS)2-,aq,SSH97.1,NA,1997-10-09,HKF,cal,2429,-2509,56.77,6.06,75.39,12.342,22.3572,-3.0443,-3.7032,16.8038,-1.8007,0.7693,-1
-CoCl+,CoCl+,CoCl+,aq,SSH97,NA,2007-10-16,HKF,cal,-45157,-53965,-11.27,17.02,-1.5,1.8028,-3.3766,7.0702,-2.6394,22.7656,0.4323,0.7191,1
+InCl+2,InCl+2,InCl+2,aq,SSH97.3,NA,1997-10-07,HKF,cal,-59226,-66209,-38.8,1.57,-21.67,-0.6441,-9.3513,9.4185,-2.3924,22.2354,-2.7149,1.6444,2
+ZnCl+,ZnCl+,ZnCl+,aq,SSH97.3,NA,1997-09-16,HKF,cal,-66850,-66240,23,19.9,-1.28,1.6583,-3.7293,7.2088,-2.6248,19.6947,1.0191,0.2025,1
+ZnCl2,ZnCl2,ZnCl2,aq,SSH97.3,NA,1997-09-16,HKF,cal,-98300,-109080,27.03,34.7,24.82,5.1486,4.7929,3.8592,-2.9771,26.1528,4.0338,-0.038,0
+ZnCl3-,ZnCl3-,ZnCl3-,aq,SSH97.3,NA,1997-10-02,HKF,cal,-129310,-151060,25,41.97,53.9,9.5636,15.5732,-0.3779,-3.4227,42.2912,5.5147,1.2513,-1
+Zn(Ac)+,Zn(Ac)+,ZnCH3COO+,aq,SSH97.4,NA,1997-09-18,HKF,cal,-125660,-155120,9.4,86.2,21.52,4.8484,4.06,4.1473,-2.9468,60.4626,14.5244,0.41,1
+Zn(Ac)2,Zn(Ac)2,Zn(CH3COO)2,aq,SSH97.4,NA,1997-09-18,HKF,cal,-216450,-271500,22.47,193.3,73.02,11.7443,20.8978,-2.4707,-3.6429,119.1022,36.3407,-0.038,0
+Zn(Ac)3-,Zn(Ac)3-,Zn(CH3COO)3-,aq,SSH97.4,SLOP16.2,1998-06-02,HKF,cal,-305740,-408093,25,316.5,130.4,20.0332,41.1373,-10.4257,-4.4796,203.1827,61.4365,1.2513,-1
+InF+2,InF+2,InF+2,aq,SSH97.6,NA,1997-10-09,HKF,cal,-97016,-98718,-23.53,5.84,-40.87,-3.3507,-15.96,12.016,-2.1192,22.5771,-1.8453,1.4099,2
Ag+,Ag+,Ag+,aq,SH88.3,NA,1997-11-07,HKF,cal,18427,25275,17.54,7.9,-0.8,1.7285,-3.5608,7.1496,-2.6318,12.7862,-1.4254,0.216,1
-HNbO3,HNbO3,HNbO3,aq,SSWS97,NA,1995-03-15,HKF,cal,-236800,-257950,31.1,31.4,30,5.711,6.1642,3.3252,-3.0337,20.2299,3.3616,-0.471,0
-NbO3-,NbO3-,NbO3-,aq,SSWS97,NA,1997-11-13,HKF,cal,-227100,-255300,3.2,-41.1,20.4,5.0915,4.6485,3.9273,-2.9711,-3.3376,-11.4066,1.5829,-1
+Al+3,Al+3,Al+3,aq,SSWS97.2,NA,1997-11-07,HKF,cal,-115609,-126834,-77.7,-32.5,-44.4,-3.3802,-17.0071,14.5185,-2.0758,10.7,-8.06,2.753,3
Au+,Au+,Au+,aq,SSWS97.2,SH88.1,1997-11-13,HKF,cal,39000,47900,25.6,-0.3,12.5,3.5312,0.8428,5.4139,-2.8137,7.5089,-3.0956,0.1648,1
Cu+,Cu+,Cu+,aq,SSWS97.2,SH88.1,1997-11-13,HKF,cal,11950,17132,9.7,13.7,-8,0.807,-5.804,8.0165,-2.539,17.9233,-0.2438,0.4046,1
-Zn+2,Zn+2,Zn+2,aq,SSWS97.5,SH88.1,1997-11-07,HKF,cal,-35200,-36660,-26.2,-5.33,-24.3,-1.0676,-8.929,6.1282,-2.4098,18.74,-5.37,1.4574,2
-AgOH,AgOH,AgOH,aq,SSWS97,NA,1997-11-14,HKF,cal,-21900,-31800,17.2,-10.6,3.9,2.2885,-2.1912,6.6063,-2.6883,-0.3221,-5.1937,-0.03,0
+Sn+2,Sn+2,Sn+2,aq,SSWS97.2,NA,1997-11-11,HKF,cal,-6570,-2100,-4,-15.5,-15.6,0.0094,-7.7516,8.781,-2.4584,7.416,-6.1919,1.1216,2
+Th+4,Th+4,Th+4,aq,SSWS97.2,NA,1997-11-07,HKF,cal,-168500,-183800,-101,-0.2,-53.4,-4.2886,-18.25,12.9154,-2.0244,40.2222,-3.0752,3.7093,4
+Zn+2,Zn+2,Zn+2,aq,SSWS97.2,SH88.1,1997-11-07,HKF,cal,-35200,-36660,-26.2,-5.33,-24.3,-1.0676,-8.929,6.1282,-2.4098,18.74,-5.37,1.4574,2
AsO4-3,AsO4-3,AsO4-3,aq,SSWS97.3,NA,1997-11-11,HKF,cal,-154970,-212270,-38.9,-116.1,-18.7,1.0308,-5.2609,7.8091,-2.5614,-12.1352,-26.6841,5.399,-3
HAsO4-2,HAsO4-2,HAsO4-2,aq,SSWS97.3,NA,1997-11-11,HKF,cal,-170790,-216620,-0.4,-47.5,11.3,4.3994,2.9611,4.5853,-2.9013,7.9908,-12.7102,3.2197,-2
H2AsO4-,H2AsO4-,H2AsO4-,aq,SSWS97.3,NA,1997-11-11,HKF,cal,-180010,-217390,28,-0.6,33.4,6.7429,8.6835,2.3351,-3.1379,16.9206,-3.1567,1.2055,-1
@@ -316,17 +322,22 @@
H3AsO4,H3AsO4,H3AsO4,aq,SSWS97.3,NA,1997-11-11,HKF,cal,-183100,-215700,44,25.8,45.9,7.9357,11.5925,1.199,-3.2581,18.2805,2.2209,-0.3263,0
AsO2-,AsO2-,AsO2-,aq,SSWS97.3,NA,1997-11-11,HKF,cal,-83650,-102540,9.7,-28,6.9,3.2101,0.0554,5.7305,-2.7812,3.4104,-8.7381,1.482,-1
HAsO2,HAsO2,HAsO2,aq,SSWS97.3,NA,1997-11-11,HKF,cal,-96240,-109110,30.1,2.9,28.3,5.5984,5.8913,3.428,-3.0224,6.799,-2.4438,-0.1158,0
+AgOH,AgOH,AgOH,aq,SSWS97.4,NA,1997-11-14,HKF,cal,-21900,-31800,17.2,-10.6,3.9,2.2885,-2.1912,6.6063,-2.6883,-0.3221,-5.1937,-0.03,0
+AgO-,AgO-,AgO-,aq,SSWS97.4,NA,1997-11-14,HKF,cal,-5500,-16300,13.9,-31.3,-5.7,1.464,-4.1994,7.3839,-2.6053,0.8786,-9.4103,1.4171,-1
AlO2-,AlO2-,AlO2-1,aq,SSWS97.4,NA,1997-11-07,HKF,cal,-198693,-222125,-7.22,-11.9,10,3.7221,3.9954,-1.5879,-2.9441,15.2391,-5.4585,1.7418,-1
-Al+3,Al+3,Al+3,aq,SSWS97.4,NA,1997-11-07,HKF,cal,-115609,-126834,-77.7,-32.5,-44.4,-3.3802,-17.0071,14.5185,-2.0758,10.7,-8.06,2.753,3
AlOH+2,AlOH+2,AlOH+2,aq,SSWS97.4,NA,1997-11-13,HKF,cal,-165475,-183300,-44.2,13.2,-2.2,2.0469,-2.7813,6.8376,-2.6639,29.7923,-0.3457,1.7247,2
AlO+,AlO+,AlO+1,aq,SSWS97.4,NA,1997-11-13,HKF,cal,-158188,-170900,-27,-30,0.6,2.1705,-2.4811,6.7241,-2.6763,-2.5983,-9.1455,0.957,1
HAlO2,HAlO2(AQ),HAlO2,aq,SSWS97.4,NA,1997-11-13,HKF,cal,-207700,-227500,5,-50,13,3.5338,0.8485,5.4132,-2.814,-23.4129,-13.2195,-0.03,0
-ZnOH+,ZnOH+,ZnOH+1,aq,SSWS97.5,NA,1997-11-14,HKF,cal,-81190,-86990,15,10,-5.3,1.1499,-4.9677,7.6896,-2.5735,15.0306,-0.9975,0.326,1
-ZnO,ZnO,ZnO,aq,SSWS97.5,NA,1997-11-14,HKF,cal,-67420,-78290,-2,-10,-21.9,-1.2418,-10.8072,9.9819,-2.3321,0.0295,-5.0715,-0.03,0
-HZnO2-,HZnO2-,HZnO2-1,aq,SSWS97.5,NA,1997-11-14,HKF,cal,-110720,-142370,-16,20,-13.4,0.5623,-6.4047,8.2588,-2.5141,35.0874,1.0394,1.8669,-1
-ZnO2-2,ZnO2-2,ZnO2-2,aq,SSWS97.5,NA,1997-11-14,HKF,cal,-93290,-132100,-40,-15,-26.4,-0.5559,-9.1347,9.3301,-2.4013,32.5837,-6.09,3.8216,-2
-Th+4,Th+4,Th+4,aq,SSWS97,NA,1997-11-07,HKF,cal,-168500,-183800,-101,-0.2,-53.4,-4.2886,-18.25,12.9154,-2.0244,40.2222,-3.0752,3.7093,4
-Sn+2,Sn+2,Sn+2,aq,SSWS97,NA,1997-11-11,HKF,cal,-6570,-2100,-4,-15.5,-15.6,0.0094,-7.7516,8.781,-2.4584,7.416,-6.1919,1.1216,2
+GaOH+2,GaOH+2,GaOH+2,aq,SSWS97.4,NA,1997-11-13,HKF,cal,-91100,-116700,-67.3,39.5,-5.9,1.6572,-3.7321,7.2107,-2.6246,48.387,5.0115,2.07,2
+GaO+,GaO+,GaO+,aq,SSWS97.4,NA,1997-11-13,HKF,cal,-86600,-100900,-29.2,-27.5,0.2,2.1299,-2.5806,6.7629,-2.6722,-0.7503,-8.6363,0.9986,1
+HGaO2,HGaO2(AQ),HGaO2,aq,SSWS97.4,NA,1997-11-13,HKF,cal,-137300,-158600,2.9,-30.6,12.4,3.447,0.6328,5.506,-2.8051,-12.1716,-9.2677,-0.0439,0
+GaO2-,GaO2-,GaO2-,aq,SSWS97.4,NA,1997-11-13,HKF,cal,-128700,-153900,-10,-13.9,9.2,3.6247,1.0721,5.3221,-2.8232,14.3978,-5.8659,1.7777,-1
+HNbO3,HNbO3,HNbO3,aq,SSWS97.4,NA,1995-03-15,HKF,cal,-236800,-257950,31.1,31.4,30,5.711,6.1642,3.3252,-3.0337,20.2299,3.3616,-0.471,0
+NbO3-,NbO3-,NbO3-,aq,SSWS97.4,NA,1997-11-13,HKF,cal,-227100,-255300,3.2,-41.1,20.4,5.0915,4.6485,3.9273,-2.9711,-3.3376,-11.4066,1.5829,-1
+ZnOH+,ZnOH+,ZnOH+1,aq,SSWS97.4,NA,1997-11-14,HKF,cal,-81190,-86990,15,10,-5.3,1.1499,-4.9677,7.6896,-2.5735,15.0306,-0.9975,0.326,1
+ZnO,ZnO,ZnO,aq,SSWS97.4,NA,1997-11-14,HKF,cal,-67420,-78290,-2,-10,-21.9,-1.2418,-10.8072,9.9819,-2.3321,0.0295,-5.0715,-0.03,0
+HZnO2-,HZnO2-,HZnO2-1,aq,SSWS97.4,NA,1997-11-14,HKF,cal,-110720,-142370,-16,20,-13.4,0.5623,-6.4047,8.2588,-2.5141,35.0874,1.0394,1.8669,-1
+ZnO2-2,ZnO2-2,ZnO2-2,aq,SSWS97.4,NA,1997-11-14,HKF,cal,-93290,-132100,-40,-15,-26.4,-0.5559,-9.1347,9.3301,-2.4013,32.5837,-6.09,3.8216,-2
Al(Ac)+2,NA,AlCH3COO+2,aq,SK93.1,NA,1993-04-05,HKF,cal,-207630,-249130,-66.1,72.2,-0.03,2.4411,-1.8235,6.4722,-2.7035,67.0012,11.6689,2.0115,2
Al(Ac)2+,NA,Al(CH3COO)2+,aq,SK93.1,NA,1993-04-05,HKF,cal,-298430,-372080,-59.8,168.7,49.4,8.9971,14.1844,0.1805,-3.3653,117.86,31.3303,1.3918,1
Al(Ac)3,NA,Al(CH3COO)3,aq,SK93.1,NA,1993-04-05,HKF,cal,-391100,-498280,-57,NA,NA,16.0545,31.4184,-6.597,-4.0777,156.5453,49.3293,-0.03,0
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv 2025-06-02 09:14:27 UTC (rev 916)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv 2025-06-03 04:27:19 UTC (rev 917)
@@ -123,10 +123,6 @@
BeCl+,BeCl+,BeCl+,aq,SSH97,NA,1997-10-02,HKF,cal,-115316,-124998,92.31,31.19,-2.06,1.1974,-4.8548,7.6512,-2.5783,16.6475,3.3197,-0.8467,1
BeCl2,BeCl2,BeCl2,aq,SSH97,NA,1997-10-02,HKF,cal,-145521,-156432,130.44,57.74,23.95,5.0297,4.5026,3.9733,-2.9651,39.653,8.7262,-0.038,0
FeCl+2,FeCl+2,FeCl+2,aq,SSH97,NA,1997-10-02,HKF,cal,-37518,-50820,-42.74,3.37,-22.34,-0.7164,-9.5277,9.4878,-2.3851,23.8149,-2.3482,1.7013,2
-CdCl+,CdCl+,CdCl+,aq,SSH97,NA,1997-10-02,HKF,cal,-52627,-59392,0.75,26.47,8.42,3.099,-0.2116,5.8262,-2.7702,26.6485,2.3572,0.5394,1
-CdCl2,CdCl2,CdCl2,aq,SSH97,NA,1997-10-02,HKF,cal,-84851,-101362,10.31,48.52,35.62,6.6265,8.4016,2.4408,-3.1263,34.2501,6.8482,-0.038,0
-CdCl3-,CdCl3-,CdCl3-,aq,SSH97,NA,1997-10-02,HKF,cal,-115971,-144916,10.86,62.74,65.93,11.2826,19.7705,-2.0276,-3.5963,56.4451,9.7459,1.4662,-1
-CdCl4-2,CdCl4-2,CdCl4-2,aq,SSH97,NA,1997-10-02,HKF,cal,-146081,-190793,0.23,69.14,99.7,16.4919,32.4903,-7.0271,-4.1221,76.2256,11.0502,3.206,-2
TlCl,TlCl,TlCl,aq,SSH97,NA,1997-10-02,HKF,cal,-39815,-37819,48.69,-20.63,46.52,8.1182,12.044,1.0092,-3.2768,-6.2744,-7.237,-0.038,0
TlCl+2,TlCl+2,TlCl+2,aq,SSH97,NA,1997-10-02,HKF,cal,9375,671,-18.52,-8.56,-18.32,-0.2904,-8.4877,9.079,-2.4281,13.4748,-4.7774,1.3375,2
AuCl3-2,AuCl3-2,AuCl3-2,aq,SSH97,NA,1997-10-02,HKF,cal,-67811,-86023,61.39,-43.48,103.42,16.6878,32.9687,-7.2151,-4.1419,1.7155,-11.891,2.2827,-2
@@ -135,7 +131,6 @@
HgCl2,HgCl2,HgCl2,aq,SSH97,NA,1997-10-07,HKF,cal,-42838,-56787,24.64,73.1,31.15,6.015,6.9084,3.0277,-3.0645,48.6478,11.856,-0.038,0
HgCl3-,HgCl3-,HgCl3-,aq,SSH97,NA,1997-10-07,HKF,cal,-74504,-99299,30.51,104.29,60.95,10.5003,17.8603,-1.2769,-3.5173,78.0458,18.2101,1.1676,-1
HgCl4-2,HgCl4-2,HgCl4-2,aq,SSH97,NA,1997-10-07,HKF,cal,-106988,-145023,28.36,132.65,94.15,15.5903,30.2888,-6.1618,-4.0311,109.561,23.986,2.7846,-2
-InCl+2,InCl+2,InCl+2,aq,SSH97,NA,1997-10-07,HKF,cal,-59226,-66209,-38.8,1.57,-21.67,-0.6441,-9.3513,9.4185,-2.3924,22.2354,-2.7149,1.6444,2
BeF+,BeF+,BeF+,aq,SSH97,NA,1997-10-07,HKF,cal,-158493,-177322,59.2,35.46,-21.26,-1.2603,-10.856,10.0098,-2.3302,23.774,4.1893,-0.3447,1
BeF2,BeF2,BeF2,aq,SSH97,NA,1997-10-07,HKF,cal,-231386,-258350,71.72,67.93,-16.64,-0.525,-9.0604,9.3042,-2.4044,45.6271,10.8026,-0.038,0
BeF3-1,BeF3-1,BeF3-,aq,SSH97,NA,1997-10-07,HKF,cal,-302532,-331512,104.78,96.1,-11.5,0.2052,-7.2776,8.6034,-2.4781,62.8555,16.5406,0.0401,-1
@@ -152,7 +147,6 @@
CdF2,CdF2,CdF2,aq,SSH97,NA,1997-10-09,HKF,cal,-155164,-180369,-23.72,58.71,-4.97,1.0718,-5.1614,7.7717,-2.5656,40.2242,8.9247,-0.038,0
TlF,TlF,TlF,aq,SSH97,NA,1997-10-09,HKF,cal,-75216,-77118,33.18,-16.36,27.32,5.4909,5.6287,3.5307,-3.0116,-3.7726,-6.3675,-0.038,0
HgF+,HgF+,HgF+,aq,SSH97,NA,1997-10-09,HKF,cal,-30204,-39512,-4.48,43.34,-14.79,-0.0492,-7.8986,8.8475,-2.4524,37.2987,5.7934,0.6223,1
-InF+2,InF+2,InF+2,aq,SSH97,NA,1997-10-09,HKF,cal,-97016,-98718,-23.53,5.84,-40.87,-3.3507,-15.96,12.016,-2.1192,22.5771,-1.8453,1.4099,2
PbF+,PbF+,PbF+,aq,SSH97,NA,1997-10-09,HKF,cal,-75860,-80591,8.26,10.04,-10.67,0.4488,-6.6827,8.3696,-2.5027,15.9794,-0.9898,0.4266,1
PbF2,PbF2,PbF2,aq,SSH97,NA,1997-10-09,HKF,cal,-145056,-162783,4.48,18.32,-4.85,1.0888,-5.1199,7.7554,-2.5673,16.5543,0.6976,-0.038,0
Pb(HS)2,Pb(HS)2,Pb(HS)2,aq,SSH97,NA,1997-10-09,HKF,cal,-20058,-22851,52.56,38.71,41.88,7.4825,10.4917,1.6193,-3.2127,28.5025,4.8505,-0.038,0
@@ -321,10 +315,6 @@
BiO+,BiO+,BiO+,aq,SSWS97,NA,1997-11-13,HKF,cal,-29300,-30300,19.1,-82.6,8,2.9487,-0.5825,5.981,-2.7548,-39.8159,-19.8601,0.2634,1
HBiO2,HBiO2,HBiO2,aq,SSWS97,NA,1997-11-13,HKF,cal,-79300,-86300,54.6,-148.5,25.4,5.2306,4.9892,3.7912,-2.9852,-81.1398,-33.284,-0.03,0
BiO2-,BiO2-,BiO2-,aq,SSWS97,NA,1997-11-13,HKF,cal,-61700,-71600,45.1,-127.4,23,5.2319,4.992,3.7909,-2.9853,-59.7858,-28.9859,0.9456,-1
-GaOH+2,GaOH+2,GaOH+2,aq,SSWS97,NA,1997-11-13,HKF,cal,-91100,-116700,-67.3,39.5,-5.9,1.6572,-3.7321,7.2107,-2.6246,48.387,5.0115,2.07,2
-GaO+,GaO+,GaO+,aq,SSWS97,NA,1997-11-13,HKF,cal,-86600,-100900,-29.2,-27.5,0.2,2.1299,-2.5806,6.7629,-2.6722,-0.7503,-8.6363,0.9986,1
-HGaO2,HGaO2(AQ),HGaO2,aq,SSWS97,NA,1997-11-13,HKF,cal,-137300,-158600,2.9,-30.6,12.4,3.447,0.6328,5.506,-2.8051,-12.1716,-9.2677,-0.0439,0
-GaO2-,GaO2-,GaO2-,aq,SSWS97,NA,1997-11-13,HKF,cal,-128700,-153900,-10,-13.9,9.2,3.6247,1.0721,5.3221,-2.8232,14.3978,-5.8659,1.7777,-1
InOH+2,InOH+2,InOH+2,aq,SSWS97,NA,1997-11-13,HKF,cal,-74600,-94700,-44.7,13.8,-2.3,2.0372,-2.8058,6.8493,-2.6629,30.2531,-0.2234,1.7366,2
InO+,InO+,InO+,aq,SSWS97,NA,1997-11-13,HKF,cal,-69400,-76900,-2.6,-57.8,4.5,2.5804,-1.4833,6.3385,-2.7176,-22.2654,-14.8084,0.5907,1
HInO2,HInO2,HInO2,aq,SSWS97,NA,1997-11-13,HKF,cal,-119800,-135100,27.2,-86,18.5,4.2864,2.6831,4.6987,-2.8898,-44.5111,-20.5527,-0.03,0
@@ -379,7 +369,6 @@
HZrO2+,HZrO2+,HZrO2+,aq,SSWS97,NA,1997-11-14,HKF,cal,-239700,-265300,-49.7,89.3,-0.7,2.1106,-2.6299,6.7878,-2.6702,70.5343,15.1558,1.306,1
ZrO2,ZrO2,ZrO2,aq,SSWS97,NA,1997-11-14,HKF,cal,-233400,-263800,-43.7,55.5,0.8,1.8643,-3.2264,7.0119,-2.6455,38.4166,8.2708,-0.03,0
HZrO3-,HZrO3-,HZrO3-,aq,SSWS97,NA,1997-11-14,HKF,cal,-281500,-333300,-32.7,50.6,7.9,3.5625,0.9168,5.3901,-2.8168,55.3517,7.2726,2.1199,-1
-AgO-,AgO-,AgO-,aq,SSWS97,NA,1997-11-14,HKF,cal,-5500,-16300,13.9,-31.3,-5.7,1.464,-4.1994,7.3839,-2.6053,0.8786,-9.4103,1.4171,-1
CdOH+,CdOH+,CdOH+,aq,SSWS97,NA,1997-11-14,HKF,cal,-61500,-73400,-2.9,12.3,-13.3,0.1473,-7.4141,8.6471,-2.4724,18.8886,-0.529,0.5985,1
CdO,CdO,CdO,aq,SSWS97,NA,1997-11-14,HKF,cal,-47500,-59750,-4.2,-10.7,-13.9,-0.1471,-8.1341,8.9312,-2.4426,-0.3806,-5.2141,-0.03,0
HCdO2-,HCdO2-,HCdO2-,aq,SSWS97,NA,1997-11-14,HKF,cal,-86500,-117400,-10.9,0.9,-10.7,0.908,-5.557,7.9176,-2.5492,23.2446,-2.8512,1.7965,-1
@@ -715,3 +704,26 @@
Pt(HS)4-2,Pt(HS)4-2,Pt(HS)4-2,aq,LBP24,NA,2025-02-15,HKF,cal,-14980,NA,45.303,48.502,126.9,19.9782,40.9985,-10.364,-4.4739,50.4082,10.5321,2.53,-2
YF+2,YF+2,YF+2,aq,LMW+13,NA,2025-06-01,HKF,cal,-237220,NA,-33.37,55.17,-31.65,-1.9638,-12.5762,10.6931,-2.2591,53.0391,8.2035,1.5936,2
YF2+,YF2+,YF2+,aq,LMW+13,NA,2025-06-01,HKF,cal,-308470,NA,-14.33,108.105,-28.19,-1.8049,-12.1883,10.5407,-2.2751,76.4665,18.9864,0.7611,1
+CdCl+,NA,CdCl+,aq,HB24,BZA10,2023-07-07,HKF,cal,-52629,NA,7.06,11.12,2.2,2.2303,-2.3357,6.6681,-2.6824,16.6723,-0.7693,0.4372,1
+CdCl2,NA,CdCl2,aq,HB24,BZA10,2023-07-07,HKF,cal,-84883,NA,25.72,116.01,42.21,7.5221,10.5852,1.5895,-3.2166,73.7023,20.5956,-0.0495,0
+CdCl3-,NA,CdCl3-,aq,HB24,BZA10,2023-07-07,HKF,cal,-115399,NA,45.15,97.78,63.47,10.8045,18.5994,-1.5605,-3.5479,72.0244,16.8832,0.9378,-1
+CdCl4-2,NA,CdCl4-2,aq,HB24,BZA10,2023-07-07,HKF,cal,-145583,NA,50.61,42.52,81.35,13.8329,25.9938,-4.4669,-3.8536,53.6766,5.6267,2.4766,-2
+GaOH+2,GaOH+2,GaOH+2,aq,HB24,Bla17.1,2023-07-07,HKF,J,-383045,-368550,126.692,170.42,-5.707,0.5188,-31.2921,36.3548,-10.3303,62.4713,11.2717,-10.3303,2
+Ga(OH)2+,Ga(OH)2+,Ga(OH)2+,aq,HB24,Bla17.1,2023-07-07,HKF,J,-594881,-672710,50.292,77.94,9.63,12.8156,-1.2636,24.5559,-11.5729,69.4628,3.2217,-0.2343,1
+Ga(OH)3,Ga(OH)3,Ga(OH)3,aq,HB24,Bla17.1,2023-07-07,HKF,J,-805462,-928286,132.633,112.46,30.964,25.1124,28.7608,12.7528,-12.8156,91.7091,10.2131,0,0
+Ga(OH)4-,Ga(OH)4-,Ga(OH)4-,aq,HB24,Bla17.1,2023-07-07,HKF,J,-1021440,-1212749,136.189,114.19,49.552,34.4996,67.3536,-2.4204,-14.4118,158.148,-4.3221,4.2731,-1
+GaSO4+,GaSO4+,GaSO4+,aq,HB24,HB24.1,2023-07-07,HKF,cal,-219750,-262279,-42.5,-47.98,-3.9,1.6345,-3.7905,7.2399,-2.6223,-12.8072,-10.9423,1.1948,1
+Ga(SO4)2-,Ga(SO4)2-,Ga(SO4)2-,aq,HB24,HB24.1,2023-07-07,HKF,cal,-400818,-473276,-6,-69.45,32.69,1.9788,-3.3569,7.0695,-2.6402,-17.1818,-27.5761,1.7204,-1
+Ge(OH)4,Ge(OH)4,Ge(OH)4,aq,HB24,PS98.1,2019-11-28,HKF,cal,-231200,-267000,47.83,50,54.9,9.29,14.9,-0.11,-3.4,57.1,-3.5,0,0
+GeO(OH)3-,GeO(OH)3-,GeO(OH)3-,aq,HB24,PS98.1,2019-11-28,HKF,cal,-218500,-260500,27.14,18,27.14,5.96,6.77,3.09,-3.06,27.66,0.63,1.2,-1
+InCl+2,InCl+2,InCl+2,aq,HB24,BS23,2023-07-07,HKF,cal,-58530.66,-65513.139,-38.803,44.059,-12.821,-2.446,6.363,-2.992,-3.042,47.137,5.94,1.644,2
+InCl2+,InCl2+,InCl2+,aq,HB24,BS23,2023-07-07,HKF,cal,-92119.729,-107898.655,-26.056,84.938,12.449,-2.094,5.446,36.329,-3.004,64.639,14.267,0.944,1
+InCl3,InCl3,InCl3,aq,HB24,BS23,2023-07-07,HKF,cal,-124358.201,-152376.136,-24.855,107.036,40.603,-1.604,4.172,79.3,-2.951,68.62,18.769,-0.03,0
+InF+2,InF+2,InF+2,aq,HB24,BS23,2023-07-07,HKF,cal,-97424.777,-99126.775,-23.527,48.161,-31.931,-2.328,6.056,-36.052,-3.029,47.381,6.776,1.41,2
+InF2+,InF2+,InF2+,aq,HB24,BS23,2023-07-07,HKF,cal,-169539.617,-181812.026,-19.166,94.733,-27.953,-2.044,5.317,-31.841,-2.999,69.469,16.262,0.845,1
+InF3,InF3,InF3,aq,HB24,BS23,2023-07-07,HKF,cal,-240426.641,-268312.027,-31.717,124.115,-23.522,-1.604,4.172,-28.216,-2.951,78.629,22.247,-0.03,0
+InF4-,InF4-,InF4-,aq,HB24,BS23,2023-07-07,HKF,cal,-308448.762,-358424.759,-65.994,136.307,-18.585,-2.948,7.667,-8.325,-3.096,110.376,24.731,2.64,-1
+InSO4+,InSO4+,InSO4+,aq,HB24,HB24.1,2023-07-07,HKF,cal,-205423,-236952,-26.5,-38.05,-1.65,1.8605,-3.2387,7.023,-2.6451,-10.7845,-7.3551,0.9525,1
+In(SO4)2-,In(SO4)2-,In(SO4)2-,aq,HB24,HB24.1,2023-07-07,HKF,cal,-386081,-447540,10,-60.49,32.19,2.2048,-2.8051,6.8526,-2.663,-15.3567,-24.9589,1.4781,-1
+InHS+2,InHS+2,InHS+2,aq,HB24,BS23,2023-07-07,HKF,cal,-34864.521,-41566.732,-41.307,57.552,-9.961,-2.464,6.408,1.951,-3.044,55.357,8.689,1.678,2
+In(HS)2+,In(HS)2+,In(HS)2+,aq,HB24,BS23,2023-07-07,HKF,cal,-41008.506,-55299.1,-27.954,117.159,18.495,-2.107,5.481,46.584,-3.006,83.771,20.831,0.971,1
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv 2025-06-02 09:14:27 UTC (rev 916)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv 2025-06-03 04:27:19 UTC (rev 917)
@@ -150,9 +150,9 @@
guite,"tricobalt tetroxide",Co3O4,cr,RH95,NA,2022-06-21,CGL,J,-802200,-918800,109.3,123.39,39.77,131.6,0.06602,-2480000,0,0,0,0,1000
"cobalt monoxide",NA,CoO,cr,RH95,NA,2022-06-21,CGL_Ttr,J,-214100,-237900,52.8,43.34,11.64,-30.47,0.02946,-4166000,1932,0,0,0,2078
zinc,NA,Zn,cr,RH95,NA,2022-07-15,CGL_Ttr,J,0,0,41.63,25.39,9.162,29.09,-0.003507,0,-63.66,1.161E-05,0,0,692.7
-Co-pentlandite,NA,Co9S8,cr,PMW87,WV22,2023-02-10,CGL,J,-816330,-850930,410.752,43.32,149.33,39.5,0.0271,-379000,0,0,0,0,1107
-linnaeite,"tricobalt tetrasulfide",Co3S4,cr,PMW87,WV22,2024-02-05,CGL,J,-346347,-358990,175.937,162.63,63.12,153,0.0825,-1340000,0,0,0,0,937
-cattierite,"cobalt disulfide",CoS2,cr,PMW87,WV22,2024-02-05,CGL,J,-147365,-153140,74.793,68.26,25.52,65.82,0.0303,-587000,0,0,0,0,1223
+Co-pentlandite,NA,Co9S8,cr,WV22,PMW87,2023-02-10,CGL,J,-816330,-850930,410.752,43.32,149.33,39.5,0.0271,-379000,0,0,0,0,1107
+linnaeite,"tricobalt tetrasulfide",Co3S4,cr,WV22,PMW87,2024-02-05,CGL,J,-346347,-358990,175.937,162.63,63.12,153,0.0825,-1340000,0,0,0,0,937
+cattierite,"cobalt disulfide",CoS2,cr,WV22,PMW87,2024-02-05,CGL,J,-147365,-153140,74.793,68.26,25.52,65.82,0.0303,-587000,0,0,0,0,1223
carrollite,Cli,Cu0.92Co2.07S4,cr,HDR+24,NA,2024-02-05,CGL,J,-331140,-344460,176.33,158.48,63.91,197.951,-0.0298,-2687000,0,0,0,0,377
carrollite,Cli,Cu0.92Co2.07S4,cr2,HDR+24,NA,2024-02-05,CGL_Ttr,J,-331157,-345026,174.49,NA,63.91,234.11,-0.18038,0,0,0,0,0,650
rutherfordine,Rfd,UO2CO3,cr,NEA20,NA,2023-08-07,CGL_Ttr,J,-1564701,-1691302,144.2,120.1,0,122.8563,0.04468312,-2706665,0,0,0,0,1273
@@ -231,5 +231,27 @@
YbPO4,YbPO4,YbPO4,cr,MWBC16,NLM+15,2025-05-28,CGL,J,-1817000,-1929400,133.9,NA,41.11,247.56,-0.02291,256022.1,-2463.215,6.87E-06,0,0,1273
LuPO4,LuPO4,LuPO4,cr,MWBC16,NLM+15,2025-05-28,CGL,J,-1840600,-1955400,117.2,NA,41.9,268.28,-0.04472,570634.2,-2803.989,1.1187E-05,0,0,1273
YPO4,YPO4,YPO4,cr,MWBC16,NLM+15,2025-05-28,CGL,J,-1872400,-1987700,108.8,NA,44.57,134.06,0.01833,-3490000,-52.4841,4.24E-07,0,0,1273
-beta-Ta2O5,Ta2O5,Ta2O5,cr,JSW09,AKK+20.1,2025-06-01,CGL_Ttr,J,-1904040,-2038033,146.389,135.279,54.021,142.29,0.05545,-1975090,0,-1.48944E-05,0,0,1593
-beta-Nb2O5,Nb2O5,Nb2O5,cr,NRK74,AKK+20.1,2025-06-01,CGL_Ttr,cal,-421600,-453500,32.8,31.57,59.47,36.9,0.00512,-610000,0,0,0,0,1785
+beta-Ta2O5,Ta2O5,Ta2O5,cr,AKK+20.1,JSW09,2025-06-01,CGL_Ttr,J,-1904040,-2038033,146.389,135.279,54.021,142.29,0.05545,-1975090,0,-1.48944E-05,0,0,1593
+beta-Nb2O5,Nb2O5,Nb2O5,cr,AKK+20.1,NRK74,2025-06-01,CGL_Ttr,cal,-421600,-453500,32.8,31.57,59.47,36.9,0.00512,-610000,0,0,0,0,1785
+cadmium,Cd,Cd,cr,HB24,RH95.9,2023-07-07,CGL,J,0,0,51.8,25.98,13.005,0,-0.038115,-134020,300.44,-1.43E-05,0,0,594.18
+monteponite,Mtp,CdO,cr,HB24,Bla17,2023-07-07,CGL,J,-228661,-258350,54.8,43.65,15.59,47.26,0.00636,-490000,0,0,0,0,1273
+Cd(OH)2,Cd(OH)2,Cd(OH)2,cr,HB24,Bla17,2023-07-07,CGL,J,-472900,-559850,96,80,29.67,104.67,0.00279,-2267000,0,0,0,0,1273
+greenockite,Gnk,CdS,cr,HB24,RH95.9,2023-07-07,CGL,J,-146100,-149600,72.2,47.3,29.93,35.38,0.01503,-533300,235.7,-2.4E-06,0,0,1100
+CdSO4,CdSO4,CdSO4,cr,HB24,Bla17,2023-07-07,CGL,J,-822631,-933280,123.04,100.4,44.44,77.32,0.0774,0,0,0,0,0,1273
+otavite,Ota,CdCO3,cr,HB24,Bla17,2023-07-07,CGL,J,-674698,-752630,103.88,89.11,34.3,57.77,0.11693,-313000,0,0,0,0,1273
+gallium,Ga,Ga,cr,HB24,Pan82,2023-07-07,CGL,cal,0,0,9.758,6.25,11.803,6.496,0.0002,0,0,0,0,0,302.9
+Ga2O3,Ga2O3,Ga2O3,cr,HB24,Pan82,2023-07-07,CGL,cal,-238620,-260300,20.31,22.02,31.87,27.135,0.003144,-538000,0,0,0,0,2000
+GaOOH,GaOOH,GaOOH,cr,HB24,Bla17,2023-07-07,CGL,J,-627893,-705329,51.61,86.24,19.7,54.39,0.06418,1130000,0,0,0,0,1273
+GaS,GaS,GaS,cr,HB24,PMW87.1,2023-07-07,CGL,cal,-48927,-50000,13.82,11.02,26.37,10.705,0.004912,-102100,0,0,0,0,1000
+Ga2S3,Ga2S3,Ga2S3,cr,HB24,BKK77.1,2023-07-07,CGL,cal,NA,-122800,33.4,24.999,62.505,21.63,0.0113,0,0,0,0,0,1363
+germanium,Ge,Ge,cr,HB24,RH95.9,2019-11-28,CGL,J,0,0,31.09,5.59,13.63,24.033,0.003049,-157140,0.84921,-2.5E-08,0,0,1211.4
+"GeO2 (hex)","GeO2 (hex)",GeO2,cr,HB24,PS98,2019-11-28,CGL,cal,-119700,-132600,13.21,12.45,24.44,14.623,0.003296,-280500,0,0,0,0,1273
+argutite,"GeO2 (tetr)",GeO2,cr,HB24,PS98,2019-11-28,CGL,cal,-124600,-138700,9.49,11.99,17.42,16.457,0.002178,-454900,0,0,0,0,1273
+GeS,GeS,GeS,cr,HB24,OC95,2019-11-28,CGL,J,-62276,-61195,66.93,47.77,25.53,45.6,0.0146,-197000,0,0,0,0,930
+GeS2,GeS2,GeS2,cr,HB24,NRK74.1,2019-11-28,CGL_Ttr,cal,-44800,-45300,20.9,15.7,22.27,15.665,0.002624,-66401,0,0,0,0,1113
+"GeS2 (alpha)","GeS2 (alpha)",GeS2,cr,HB24,MMO+11,2019-11-28,CGL,J,NA,-124683,87.935,66.191,22.27,-66.63,0.1597,-7672000,0,-5.18E-05,52240,-1,1116
+indium,In,In,cr,HB24,Pan82,2023-07-07,CGL,cal,0,0,13.82,6.389,15.76,2.62,0.009254,82700,0,0,0,0,429.78
+In2O3,In2O3,In2O3,cr,HB24,Pan82,2023-07-07,CGL,cal,-198537,-221270,24.9,24,38.67,29.323,0.001936,-524500,0,0,0,0,1327
+InS,InS,InS,cr,HB24,PMW87.1,2023-07-07,CGL,cal,-30652,-32000,16.96,11.5,28.36,11.613,0.003112,-92500,0,0,0,0,965
+In2S3,In2S3,In2S3,cr,HB24,PMW87.1,2023-07-07,CGL,cal,-81564,-85000,39.1,28.2,66.5,30.434,0.001416,-235600,0,0,0,0,660
+In2(SO4)3,In2(SO4)3,In2(SO4)3,cr,HB24,BKK77.1,2023-07-07,CGL,cal,NA,-651400,72.2,65.739,150.53,47.85,0.06,0,0,0,0,0,943
Deleted: pkg/CHNOSZ/inst/extdata/OBIGT/testing/GA.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/testing/GA.csv 2025-06-02 09:14:27 UTC (rev 916)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/testing/GA.csv 2025-06-03 04:27:19 UTC (rev 917)
@@ -1,46 +0,0 @@
-name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
-CdCl+,NA,CdCl+,aq,BZA10,NA,07.Jul.2023,HKF,cal,-52629,NA,7.06,11.12,2.2,2.2303,-2.3357,6.6681,-2.6824,16.6723,-0.7693,0.4372,1
-CdCl2,NA,CdCl2,aq,BZA10,NA,07.Jul.2023,HKF,cal,-84883,NA,25.72,116.01,42.21,7.5221,10.5852,1.5895,-3.2166,73.7023,20.5956,-0.0495,0
-CdCl3-,NA,CdCl3-,aq,BZA10,NA,07.Jul.2023,HKF,cal,-115399,NA,45.15,97.78,63.47,10.8045,18.5994,-1.5605,-3.5479,72.0244,16.8832,0.9378,-1
-CdCl4-2,NA,CdCl4-2,aq,BZA10,NA,07.Jul.2023,HKF,cal,-145583,NA,50.61,42.52,81.35,13.8329,25.9938,-4.4669,-3.8536,53.6766,5.6267,2.4766,-2
-cadmium,Cd,Cd,cr,RH95.9,NA,07.Jul.2023,CGL,J,0,0,51.8,25.98,13.005,0,-0.038115,-134020,300.44,-1.43E-05,0,0,594.18
-monteponite,Mtp,CdO,cr,Bla17,NA,07.Jul.2023,CGL,J,-228661,-258350,54.8,43.65,15.59,47.26,0.00636,-490000,0,0,0,0,1273
-"Cd(OH)2 (cr)","Cd(OH)2 (cr)",Cd(OH)2,cr,Bla17,NA,07.Jul.2023,CGL,J,-472900,-559850,96,80,29.67,104.67,0.00279,-2267000,0,0,0,0,1273
-greenockite,Gnk,CdS,cr,RH95.9,NA,07.Jul.2023,CGL,J,-146100,-149600,72.2,47.3,29.93,35.38,0.01503,-533300,235.7,-2.4E-06,0,0,1100
-"CdSO4 (cr)","CdSO4 (cr)",CdSO4,cr,Bla17,NA,07.Jul.2023,CGL,J,-822631,-933280,123.04,100.4,44.44,77.32,0.0774,0,0,0,0,0,1273
-otavite,Ota,CdCO3,cr,Bla17,NA,07.Jul.2023,CGL,J,-674698,-75263,103.88,89.11,34.3,57.77,0.11693,-313000,0,0,0,0,1273
-GaOH+2,GaOH+2,GaOH+2,aq,Bla17,NA,07.Jul.2023,HKF,J,-383045,-368550,126.692,170.42,-5.707,0.5188,-31.2921,36.3548,-10.3303,62.4713,11.2717,-10.3303,2
-Ga(OH)2+,Ga(OH)2+,Ga(OH)2+,aq,Bla17,NA,07.Jul.2023,HKF,J,-594881,-672710,50.292,77.94,9.63,12.8156,-1.2636,24.5559,-11.5729,69.4628,3.2217,-0.2343,1
-Ga(OH)3,Ga(OH)3,Ga(OH)3,aq,Bla17,NA,07.Jul.2023,HKF,J,-805462,-928286,132.633,112.46,30.964,25.1124,28.7608,12.7528,-12.8156,91.7091,10.2131,0,0
-Ga(OH)4-,Ga(OH)4-,Ga(OH)4-,aq,Bla17,NA,07.Jul.2023,HKF,J,-1021440,-1212749,136.189,114.19,49.552,34.4996,67.3536,-2.4204,-14.4118,158.148,-4.3221,4.2731,-1
-GaSO4+,GaSO4+,GaSO4+,aq,HB24,NA,07.Jul.2023,HKF,cal,-219750,-262279,-42.5,-47.98,-3.9,1.6345,-3.7905,7.2399,-2.6223,-12.8072,-10.9423,1.1948,1
-Ga(SO4)2-,Ga(SO4)2-,Ga(SO4)2-,aq,HB24,NA,07.Jul.2023,HKF,cal,-400818,-473276,-6,-69.45,32.69,1.9788,-3.3569,7.0695,-2.6402,-17.1818,-27.5761,1.7204,-1
-gallium,Ga,Ga,cr,Pan82,NA,07.Jul.2023,CGL,cal,0,0,9.758,6.25,11.803,6.496,0.0002,0,0,0,0,0,302.9
-"Ga2O3 (cr)","Ga2O3 (cr)",Ga2O3,cr,Pan82,NA,07.Jul.2023,CGL,cal,-238620,-260300,20.31,22.02,31.87,27.135,0.003144,-538000,0,0,0,0,2000
-"GaOOH (cr)","GaOOH (cr)",GaOOH,cr,Bla17,NA,07.Jul.2023,CGL,J,-627893,-705329,51.61,86.24,19.7,54.39,0.06418,1130000,0,0,0,0,1273
-"GaS (cr)","GaS (cr)",GaS,cr,PMW87.1,NA,07.Jul.2023,CGL,cal,-48927,-50000,13.82,11.02,26.37,10.705,0.004912,-102100,0,0,0,0,1000
-"Ga2S3 (cr)","Ga2S3 (cr)",Ga2S3,cr,BKK77.1,NA,07.Jul.2023,CGL,cal,NA,-122800,33.4,24.999,62.505,21.63,0.0113,0,0,0,0,0,1363
-Ge(OH)4,Ge(OH)4,Ge(OH)4,aq,PS98,NA,28.Nov.2019,HKF,cal,-231200,-267000,47.83,50,54.9,9.29,14.9,-0.11,-3.4,57.1,-3.5,0,0
-GeO(OH)3-,GeO(OH)3-,GeO(OH)3-,aq,PS98,NA,28.Nov.2019,HKF,cal,-218500,-260500,27.14,18,27.14,5.96,6.77,3.09,-3.06,27.66,0.63,1.2,-1
-germanium,Ge,Ge,cr,RH95.9,NA,28.Nov.2019,CGL,J,0,0,31.09,5.59,13.63,24.033,0.003049,-157140,0.84921,-2.5E-08,0,0,1211.4
-"GeO2 (hex)","GeO2 (hex)",GeO2,cr,PS98,NA,28.Nov.2019,CGL,cal,-119700,-132600,13.21,12.45,24.44,14.623,0.003296,-280500,0,0,0,0,1273
[TRUNCATED]
To get the complete diff run:
svnlook diff /svnroot/chnosz -r 917
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