[CHNOSZ-commits] r936 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT inst/extdata/thermo

[noreply at r-forge.r-project.org]

Author: jedick
Date: 2025-11-11 13:30:39 +0100 (Tue, 11 Nov 2025)
New Revision: 936

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/inst/NEWS.Rd
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
   pkg/CHNOSZ/inst/extdata/thermo/refs.csv
   pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
Log:
OBIGT: Add stibnite from Robie and Hemingway (1995)


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2025-10-17 00:48:15 UTC (rev 935)
+++ pkg/CHNOSZ/DESCRIPTION	2025-11-11 12:30:39 UTC (rev 936)
@@ -1,6 +1,6 @@
-Date: 2025-10-17
+Date: 2025-11-11
 Package: CHNOSZ
-Version: 2.2.0-5
+Version: 2.2.0-6
 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	2025-10-17 00:48:15 UTC (rev 935)
+++ pkg/CHNOSZ/inst/NEWS.Rd	2025-11-11 12:30:39 UTC (rev 936)
@@ -28,6 +28,9 @@
       1 bar computed from \code{WP02.auxiliary()} to prevent Born functions,
       which are calculated as finite difference derivatives, from exploding.
 
+      \item Add stibnite (Sb\s{2}S\s{3}) from
+      \href{https://doi.org/10.3133/b2131}{Robie and Hemingway (1995)}.
+
     }
 
 }

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2025-10-17 00:48:15 UTC (rev 935)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2025-11-11 12:30:39 UTC (rev 936)
@@ -271,3 +271,4 @@
 beta-UO2.3333,beta-UO2.3333,UO2.3333,cr,NEA20,NA,2024-07-02,CGL,J,-1079572,-1141000,83.51,71.84,23.877,64.338,0.04979,-655000,0,0,NA,NA,346
 UO2.6667,UO2.67,UO2.6667,cr,NEA20,NA,2024-07-02,CGL,J,-1123157,-1191600,94.18,79.31,33.44,93.089,0.00916,-1437200,0,0,NA,NA,2000
 gamma-UO3,gamma-UO3,UO3,cr,NEA20,NA,2024-07-02,CGL,J,-1145739,-1223800,96.11,81.67,35.56,88.103,0.01664,-1012800,0,0,NA,NA,850
+stibnite,Sbn,Sb2S3,cr,RH95,NA,2025-11-11,CGL_Ttr,J,-149800,-151400,182,119.75,73.41,170.5,-0.00486,753900,-997.8,0,NA,NA,829

Modified: pkg/CHNOSZ/inst/extdata/thermo/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/thermo/refs.csv	2025-10-17 00:48:15 UTC (rev 935)
+++ pkg/CHNOSZ/inst/extdata/thermo/refs.csv	2025-11-11 12:30:39 UTC (rev 936)
@@ -69,7 +69,7 @@
 HSS95,"J. R. Haas, E. L. Shock and D. C. Sassani",1995,"Geochim. Cosmochim. Acta 59, 4329-4350","complexes of rare earth elements",https://doi.org/10.1016/0016-7037(95)00314-P
 PH95,"V. A. Pokrovskii and H. C. Helgeson",1995,"Am. J. Sci. 295, 1255-1342","aluminum species",https://doi.org/10.2475/ajs.295.10.1255
 PK95,"V. B. Parker and I. L. Khodakovskii",1995,"J. Phys. Chem. Ref. Data 24, 1699-1745",melanterite,https://doi.org/10.1063/1.555964
-RH95,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","aluminum, bixbyite, cassiterite, cattierite, chromite, cobalt, cobalt monoxide, guite, gypsum, hausmannite, huebnerite, linnaeite, manganese, manganosite, pyrolusite, willemite, wustite, zinc",https://doi.org/10.3133/b2131
+RH95,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","aluminum, bixbyite, cassiterite, cattierite, chromite, cobalt, cobalt monoxide, guite, gypsum, hausmannite, huebnerite, linnaeite, manganese, manganosite, pyrolusite, stibnite, willemite, wustite, zinc",https://doi.org/10.3133/b2131
 RH95.1,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","hydrogen fluoride and hydrogen chloride",https://doi.org/10.3133/b2131
 RH95.2,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","dawsonite: Cp coefficients corrected in @TKSS14; Cp value at 25 °C from @BPAH07, citing @FSR76",https://doi.org/10.3133/b2131
 RH95.3,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","almandine, dickite, glaucophane, grunerite, halloysite, pyrope: GHS and Cp at 25 °C",https://doi.org/10.3133/b2131

Modified: pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
===================================================================
(Binary files differ)