header
% ====================================================================
% IGNEOUS SET in NCKFMASHTOCr
%
% checked and uploaded 23-01-2022 by ecrg
% (see 0_version_notes.txt)
%
% use with tc-ds633.txt
%          tc350 and upwards
%
% File history:
% - first provided as tc-KNCFMASTOCr.txt via 
%   Tim Holland's website, June 2018
% - updated Apr2019 to correct minor inconsistencies
%   between system files
% - reformatted Dec 2019 by ecrg:
%   - tc350-compatibility
%   - Cbar1 and Ibar plag now named plc, pli
% - 07-20 en-odi modification (see version notes for details)
% - 10-20: - adjustments to opx, cpx x-eos parameterisation 
%            (see version notes for details)
%          - corrections/elaboration to headers of liq, fl, cpx
% - 01-22: addition of the Holland Green & Powell (2021) ternary
%          feldspar x-eos to replace pli, plc and ksp
%
% phases: liq fl pl4tr k4tr pli plc ol ksp mu bi g ep cd opx cpx spn hb ilm 
% ====================================================================
header

liq 12 1 

verbatim
% =================================================================
% Silicate melt (hydrous): KNCFMASHTOCr
%
% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites
% through to granites: a simple thermodynamic model in the system
% KNCFMASHTOCr. 
% Journal of Petrology 59, 881-900. DOI: 10.1093/petrology/egy048. 
%
%  E-m    Formula		                 Mixing sites			         
%	              M                F                                            A     V
%	              Al Ca Mg_4 Fe_4  AlSi_2 AlSi Si Si_2 Si_4 Cr Ti Fe3 CaAl_2Si  Na K  v_2 H_2
%  q4L	  Si4O8	                          0    0    0   0    1  0  0   0    0              1   0
%  sl1L   Al2SiO5     1   0   0   0       0    1    0   0    0  0  0   0    0              1   0
%  wo1L   CaSiO3      0   1   0   0       0    0    1   0    0  0  0   0    0              1   0
%  fo2L   Mg4Si2O8    0   0   1   0       0    0    0   1    0  0  0   0    0              1   0
%  fa2L   Fe4Si2O8    0   0   0   1       0    0    0   1    0  0  0   0    0              1   0
%  jdL    NaAlSi2O6                       1    0    0   0    0  0  0   0    0        1 0   1   0
%  hmL    FeO1.5                          0    0    0   0    0  0  0   1    0              1   0       
%  ekL    CrO1.5                          0    0    0   0    0  1  0   0    0              1   0   
%  tiL    TiO2                            0    0    0   0    0  0  1   0    0              1   0
%  kjL    KAlSi2O6                        1    0    0   0    0  0  0   0    0        0 1   1   0
%  ctL    CaAl2SiO6*                      0    0    0   0    0  0  0   0    1              1   0  - modifies speciation
%  h2o1L  H2O                                                                              0   1
%
%  wo -> CaSiO3 / denom
%  sl -> Al2SiO5 / denom
%  fo -> Mg4Si2O8 / denom 
%  fa -> Fe4Si2O8 / denom
%  jd -> NaAlSi2O6 / denom
%  hm -> FeO1.5 / denom
%  ek -> CrO1.5 / denom
%  ti -> TiO2 / denom
%  kj -> KAlSi2O6 / denom
%  h2o -> H2O / denom
%  yctL -> CaAl2SiO6 / denom           - speciation variable
%
%  where denom = Si4O8 + Al2SiO5 + CaSiO3 + Mg4Si2O8 + Fe4Si2O8 +
%                    NaAlSi2O6 + FeO1.5 + CrO1.5 + TiO2 + KAlSi2O6 + H2O + CaAl2SiO6 
%
% *The CaAl2SiO6 species, ctL, is made via the reaction ctL = woL + sl1L - 1/4 q4L
%
% --------------------------------------------------
verbatim

      wo(L)  0.2
      sl(L)  0.2   
      fo(L)  0.1
      fa(L)  0.1
      jd(L)  0.05
      hm(L)  0.001
      ek(L)  0.001
      ti(L)  0.001
      kj(L)  0.001
      yct(L)  0.001    isQ   % isQ = this is an order variable
      h2o(L)  0.001


%-------------------------------------------------------------------

p(q4L)   2  1    1  10 -1  wo  -1  sl -1  jd -1  fa -1 fo -1 hm -1 ek -1 ti -1 kj -1 h2o
	    2       0  1  1/4 yct     4  10 -3 ek -3 fa -3 fo -3 hm -3 jd -3 kj -3 sl -3 ti -3 wo -3 h2o
p(sl1L)  3  1    0  1  1  sl
	    2    0  1  3/4  yct   0 1 1 sl
	    1    0  1 -1  yct
p(wo1L)  3  1    0  1  1  wo
	    2    0  1  3/4  yct   0 1 1 wo
	    1    0  1 -1  yct
p(fo2L)  2  1    0  1  1  fo
            2    0  1  3/4  yct   0 1 1 fo
p(fa2L)  2  1    0  1  1  fa
            2    0  1  3/4  yct   0 1 1 fa
p(jdL)   2  1    0  1  1  jd
            2    0  1  3/4  yct   0 1 1 jd
p(hmL)   2  1    0  1  1  hm
            2    0  1  3/4  yct   0 1 1 hm
p(ekL)   2  1    0  1  1  ek
            2    0  1  3/4  yct   0 1 1 ek
p(tiL)   2  1    0  1  1  ti
            2    0  1  3/4  yct   0 1 1 ti
p(kjL)   2  1    0  1  1  kj
            2    0  1  3/4  yct   0 1 1 kj
p(ctL)   1  1    0  1  1  yct
p(h2o1L) 2  1    0  1  1  h2o
            2    0  1  3/4  yct   0 1 1 h2o

% --------------------------------------------------
   asf

   W(q4L,sl1L)    9.5   0  -0.10 
   W(q4L,wo1L)  -10.3   0   0   
   W(q4L,fo2L)  -26.5   0  -3.12  
   W(q4L,fa2L)  -12.0   0  -0.55  
   W(q4L,jdL)   -15.1   0  -0.13  
   W(q4L,hmL)      20   0   0  
   W(q4L,ekL)       0   0   0  
   W(q4L,tiL)    24.6   0   0  
   W(q4L,kjL)   -17.8   0  -0.05  
   W(q4L,ctL)   -14.6   0   0 
   W(q4L,h2o1L)  17.8   0  -0.61   

   W(sl1L,wo1L) -26.5   0   0.85     
   W(sl1L,fo2L)   2.2   0   0  
   W(sl1L,fa2L)   2.5   0   0  
   W(sl1L,jdL)   16.8   0   0  
   W(sl1L,hmL)     -5   0   0 
   W(sl1L,ekL)      0   0   0 
   W(sl1L,tiL)   15.2   0  -0.04        
   W(sl1L,kjL)    7.0   0   0 
   W(sl1L,ctL)    4.0   0   0 
   W(sl1L,h2o1L) 23.7   0  -0.94   

   W(wo1L,fo2L)  25.5   0   0.11
   W(wo1L,fa2L)  14.0   0   0
   W(wo1L,jdL)   -1.2   0   0       
   W(wo1L,hmL)      0   0   0  
   W(wo1L,ekL)      0   0   0  
   W(wo1L,tiL)   18.0   0   0 
   W(wo1L,kjL)   -1.1   0   0         
   W(wo1L,ctL)    9.5   0   0         
   W(wo1L,h2o1L) 40.3   0  -0.86     

   W(fo2L,fa2L)  18.0   0   0
   W(fo2L,jdL)    1.5   0   0
   W(fo2L,hmL)      0   0   0  
   W(fo2L,ekL)      0   0   0  
   W(fo2L,tiL)    7.5   0   0 
   W(fo2L,kjL)    3.0   0   0  
   W(fo2L,ctL)   -5.6   0   0 
   W(fo2L,h2o1L)  9.4   0  -1.58 
 
   W(fa2L,jdL)    7.5   0  -0.05  
   W(fa2L,hmL)    -30   0   0  
   W(fa2L,ekL)      0   0   0  
   W(fa2L,tiL)    6.7   0   0  
   W(fa2L,kjL)   10.0   0   0  
   W(fa2L,ctL)   -6.5   0   0  
   W(fa2L,h2o1L)  9.2   0  -1.58  

   W(jdL,hmL)      10   0   0  
   W(jdL,ekL)       0   0   0  
   W(jdL,tiL)    16.5   0   0.14 
   W(jdL,kjL)    -5.9   0   0 
   W(jdL,ctL)     7.6   0   0 
   W(jdL,h2o1L)  -8.3   0  -0.06

   W(hmL,ekL)       0   0   0  
   W(hmL,tiL)       0   0   0 
   W(hmL,kjL)      10   0   0 
   W(hmL,ctL)       0   0   0 
   W(hmL,h2o1L)  60.0   0  -0.66 

   W(ekL,tiL)       0   0   0 
   W(ekL,kjL)       0   0   0 
   W(ekL,ctL)       0   0   0 
   W(ekL,h2o1L)  30.0   0  -0.66 

   W(tiL,kjL)     9.0   0   0  
   W(tiL,ctL)       0   0   0  
   W(tiL,h2o1L)  30.0   0  -0.60

   W(kjL,ctL)    -5.6   0   0  
   W(kjL,h2o1L)  -0.1   0   0.22

   W(ctL,h2o1L)  17.3   0   0.05

q4L   100  0  0
sl1L  120  0  0
wo1L  140  0  0
fo2L  240  0  0
fa2L  100  0  0
jdL   120  0  0
hmL   100  0  0
ekL   100  0  0
tiL   100  0  0
kjL   100  0  0
ctL   100  0  0
h2o1L 100  0  0

% --------------------------------------------------
   18  
% macroscopic terms
   pq   2  1    1  10 -1  wo  -1  sl -1  jd -1  fa -1 fo -1 hm -1 ek -1 ti -1 kj -1 h2o
	    2       0  1  1/4 yct     4  10 -3 ek -3 fa -3 fo -3 hm -3 jd -3 kj -3 sl -3 ti -3 wo -3 h2o
   psl  3  1    0  1  1  sl
	    2    0  1  3/4  yct   0 1 1 sl
	    1    0  1 -1  yct
   pwo  3  1    0  1  1  wo
	    2    0  1  3/4  yct   0 1 1 wo
	    1    0  1 -1  yct
   pjd  2  1    0  1  1  jd
        2    0  1  3/4  yct   0 1 1 jd
   phm  2  1    0  1  1  hm
        2    0  1  3/4  yct   0 1 1 hm
   pek  2  1    0  1  1  ek
        2    0  1  3/4  yct   0 1 1 ek
   pti  2  1    0  1  1  ti
        2    0  1  3/4  yct   0 1 1 ti
   pkj  2  1    0  1  1  kj
        2    0  1  3/4  yct   0 1 1 kj
   pct  1  1    0  1  1  yct
   pol  2  1    0  2  1  fo 1 fa              % prop 'ol' = fo + fa
        2    0  1  3/4  yct   0 2 1 fo 1 fa
        
   sumT 2  1    1  1 -1  h2o
        2    0  1 -3/4  yct   0  1  1  h2o

% microscopic terms
   mgM   1 1      0  1  4  fo 
   feM   1 1      0  1  4  fa 
   CaM   1 1      0  1  1  wo 
   AlM   1 1      0  1  1  sl
      
   sumM  1 1      0  4  4  fo  4  fa  1  sl  1 wo

   xh   1  1    0  1  1  h2o
   xv   1  1    1  1 -1  h2o


% --------------------------------------------------
% ideal mixing activities
   
 q4L      1  3    xv  2   sumT -1    pq  1   
   make  1  qL 4
   delG(mod)    0.22   0   -0.059
      
 sl1L     1  5    xv  2  sumT -1     psl 1  AlM  1 sumM -1  
    make  1  silL 1
    delG(mod)   6.20  0  -0.318

 wo1L     1  5    xv  2  sumT -1     pwo 1  CaM  1  sumM -1 
   make  1  woL 1
   delG(mod)  -0.45  0   -0.114

 fo2L     1  5    xv  2  sumT -1     pol 1  mgM  4  sumM -4
   make  1  foL 2
   delG(mod)  8.67  0  -0.131

 fa2L     1  5    xv  2  sumT -1     pol 1  feM  4  sumM -4
   make  1  faL 2
   delG(mod)  13.70  0  -0.055

 jdL     1  3    xv  2  sumT -1      pjd 1 
   make  2  abL  1  qL -1
   delG(make)  12.19  0  -0.089  

 hmL     1  3    xv  2  sumT -1      phm  1
   make  1 hemL 1/2
   delG(mod)  3.30  0  -0.032 

 ekL     1  3    xv  2  sumT -1      pek  1
   make  1 eskL 1/2
   delG(mod)  24.85  0  0.245   

 tiL     1  3    xv  2  sumT -1      pti  1
   make  1  ruL 1
   delG(mod)  5.58  0    -0.489

 kjL     1  3    xv  2  sumT -1      pkj 1
   make  2  kspL  1  qL -1
   delG(make)  11.98  0  -0.210  

 ctL     1  3    xv  2  sumT -1      pct 1
   make  3  woL  1  silL  1  qL -1
   delG(make)  -108.3  0.055  0.053    

 h2o1L    1  1    xh 2
   make   1  h2oL 1
   delG(mod)    3.20  -0.0039  0.00087
      

% ====================================================================

fl 11 1 

verbatim
% =================================================================
% Aqueous fluid: KNCFMASTOCr
%
% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites
% through to granites: a simple thermodynamic model in the system
% KNCFMASHTOCr. Journal of Petrology 59, 881-900. 
%
% All end-members except H2O mix together on one "site" as simple 
% molecular mixing units. H2O occupies a second mixing unit with 
% its entropic contribution doubled.
%
% End-members other than H2O are constructed by modifying the 
% properties of "melt end-members". However the model does not allow 
% for complete solution between silicate melt and aqueous fluid.
%
%  wo -> CaSiO3 / denom
%  sl -> Al2SiO5 / denom
%  fo -> Mg4Si2O8 / denom 
%  fa -> Fe4Si2O8 / denom
%  jd -> NaAlSi2O6 / denom
%  hm -> FeO1.5 / denom
%  ek -> CrO1.5 / denom
%  ti -> TiO2 / denom
%  kj -> KAlSi2O6 / denom
%  h2o -> H2O / denom
%
%  where denom = Si4O8 + Al2SiO5 + CaSiO3 + Mg4Si2O8 + Fe4Si2O8 +
%                    NaAlSi2O6 + FeO1.5 + CrO1.5 + TiO2 + KAlSi2O6 + H2O
%
% --------------------------------------------------
verbatim 

      wo(fl)  0.002
      sl(fl)  0.002   
      fo(fl)  0.002
      fa(fl)  0.002
      jd(fl)  0.002
      hm(fl)  0.001
      ek(fl)  0.001
      ti(fl)  0.001
      kj(fl)  0.002
      h2o(fl)  0.95

%-------------------------------------------------------------------

p(qfL)   1  1    1  10 -1  wo  -1  sl -1 fo -1 fa -1 jd -1 hm -1 ek -1 ti -1 kj -1 h2o  
p(slfL)  1  1    0  1  1  sl
p(wofL)  1  1    0  1  1  wo
p(fofL)  1  1    0  1  1  fo
p(fafL)  1  1    0  1  1  fa
p(jdfL)  1  1    0  1  1  jd
p(hmfL)  1  1    0  1  1  hm
p(ekfL)  1  1    0  1  1  ek
p(tifL)  1  1    0  1  1  ti
p(kjfL)  1  1    0  1  1  kj
p(H2O)   1  1    0  1  1  h2o

% --------------------------------------------------
   sf

   W(qfL,slfL)     0   0   0 
   W(qfL,wofL)     0   0   0   
   W(qfL,fofL)     0   0   0  
   W(qfL,fafL)     0   0   0  
   W(qfL,jdfL)     0   0   0  
   W(qfL,hmfL)     0   0   0  
   W(qfL,ekfL)     0   0   0  
   W(qfL,tifL)     0   0   0  
   W(qfL,kjfL)     0   0   0 
   W(qfL,H2O)   59.0   0  -0.82   

   W(slfL,wofL)      0   0   0    
   W(slfL,fofL)      0   0   0
   W(slfL,fafL)      0   0   0
   W(slfL,jdfL)      0   0   0
   W(slfL,hmfL)      0   0   0
   W(slfL,ekfL)      0   0   0
   W(slfL,tifL)      0   0   0    
   W(slfL,kjfL)      0   0   0
   W(slfL,H2O)    57.6   0  -0.80   

   W(wofL,fofL)     0   0   0
   W(wofL,fafL)     0   0   0
   W(wofL,jdfL)     0   0   0     
   W(wofL,hmfL)     0   0   0
   W(wofL,ekfL)     0   0   0
   W(wofL,tifL)     0   0   0
   W(wofL,kjfL)     0   0   0       
   W(wofL,H2O)   72.2   0  -0.67     

   W(fofL,fafL)     0   0   0
   W(fofL,jdfL)     0   0   0
   W(fofL,hmfL)     0   0   0
   W(fofL,ekfL)     0   0   0
   W(fofL,tifL)     0   0   0
   W(fofL,kjfL)     0   0   0
   W(fofL,H2O)   71.7   0  -1.10   
 
   W(fafL,jdfL)     0   0   0  
   W(fafL,hmfL)     0   0   0  
   W(fafL,ekfL)     0   0   0  
   W(fafL,tifL)     0   0   0  
   W(fafL,kjfL)     0   0   0  
   W(fafL,H2O)  71.7   0  -1.10  

   W(jdfL,hmfL)     0   0   0  
   W(jdfL,ekfL)     0   0   0  
   W(jdfL,tifL)     0   0   0 
   W(jdfL,kjfL)     0   0   0 
   W(jdfL,H2O)  57.0   0  -0.79

   W(hmfL,ekfL)      0   0   0  
   W(hmfL,tifL)      0   0   0 
   W(hmfL,kjfL)      0   0   0 
   W(hmfL,H2O)    73.0   0  -0.66 

   W(ekfL,tifL)      0   0   0 
   W(ekfL,kjfL)      0   0   0 
   W(ekfL,H2O)    73.0   0  -0.66 

   W(tifL,kjfL)      0   0   0  
   W(tifL,H2O)    75.0   0  -0.67

   W(kjfL,H2O)   44.9   0  -1.19
    
% --------------------------------------------------
   12   

   pq    1 1      1  10 -1  wo  -1  sl -1 fo -1 fa -1 jd -1 hm -1 ek -1 ti -1 kj -1 h2o
   
   psl   1 1      0  1  1  sl
   
   pwo   1 1      0  1  1  wo 
   
   pfo   1 1      0  1  1  fo 
   
   pfa   1 1      0  1  1  fa 

   pjd   1 1      0  1  1  jd

   phm   1 1      0  1  1  hm 

   pek   1 1      0  1  1  ek 
   
   pti   1 1      0  1  1  ti 

   pkj   1 1      0  1  1  kj 

   ph2o   1 1     0  1  1  h2o 

   fac   1 1      1  1 -1  h2o

% --------------------------------------------------
% ideal mixing activities
   
 qfL      1  2    fac  1   pq  1   
   make  1  qL 4
  delG(make)    2.10   0   -0.051
      
 slfL     1  2      fac  1   psl 1
   make  1  silL 1
   delG(make)   6.72  0  -0.313

 wofL     1  2      fac  1   pwo 1
   make  1  woL 1
   delG(make)   0.22  0   -0.120

 fofL     1  2      fac  1   pfo  1
   make  1  foL 2
   delG(make)  8.59  0  -0.136

 fafL     1  2      fac  1   pfa  1
   make  1  faL 2
   delG(make)  13.56  0  -0.052

 jdfL     1  2      fac  1   pjd 1
   make  2  abL  1  qL -1
   delG(make)  12.32  0  -0.099  

 hmfL     1  2      fac  1   phm  1
   make  1 hemL 1/2
   delG(make)  4.05  0  -0.077 

 ekfL     1  2      fac  1   pek  1
   make  1 eskL 1/2
   delG(make)  24.75  0  0.245   

 tifL     1  2      fac  1   pti  1
   make  1  ruL 1
   delG(make)  5.60  0    -0.489

 kjfL     1  2     fac  1    pkj 1
   make  2  kspL  1  qL -1
   delG(make)  12.88  0  -0.227  
 
  H2O    1  1      ph2o 2


% ====================================================================


pl4tr  3  1

verbatim
% =================================================================
% ternary feldspar, “4TR” model, with plagioclase-friendly 
%         parameterisation.
%
% Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model
% for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral 
% equilibrium calculations. Journal of Metamorphic Geology, 1-14.
% Published online as DOI 10.1111/jmg.12639
% 
% E-m   Formula        Mixing sites
%                      A                   TB*            
%                      Na    Ca    K       Al    Si      
% ab    NaAlSi3O8      1     0     0       1     3       
% san   KAlSi3O8       0     0     1       1     3       
% an    CaAl2Si2O8     0     1     0       2     2     
% *use 1/4 entropy of mixing from TB-sites  
%
% ca -> xCaA
% k -> xKA
% -------------------------------------------------
verbatim

    ca(pl4tr) 0.8
    k(pl4tr)  0.03
    
% --------------------------------------------------

   p(ab)   1 1    1 2 -1 k -1 ca
   p(an)   1 1    0 1  1 ca
   p(san)  1 1    0 1  1 k
   
% --------------------------------------------------
   asf
     W(ab,an)   14.6 -0.00935 -0.04
     W(ab,san)  24.1 -0.00957  0.338
     W(an,san)  48.5    0     -0.13
    
    ab   0.674    0  0
    an   0.550    0  0
    san  1.000    0  0
    
% --------------------------------------------------
5
   xNaA       1 1    1  2  -1  ca  -1  k
   xCaA       1 1    0  1  1  ca
   xKA        1 1    0  1  1  k
   xAlTB      1 1    1/4  1  1/4  ca
   xSiTB      1 1    3/4  1  -1/4  ca

% --------------------------------------------------

  ab      1.754765  3  xNaA 1  xAlTB 1/4  xSiTB 3/4 
 
  an      2         3  xCaA 1  xAlTB 1/2  xSiTB 1/2  

  san     1.754765  3  xKA  1  xAlTB 1/4  xSiTB 3/4  
% ==================================================================================


k4tr  3  1

verbatim
% =================================================================
% ternary feldspar, “4TR” model, with K-feldspar-friendly 
%         parameterisation.
%
% Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model
% for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral 
% equilibrium calculations. Journal of Metamorphic Geology, 1-14.
% Published online as DOI 10.1111/jmg.12639
% 
% E-m   Formula        Mixing sites
%                      A                   TB*            
%                      Na    Ca    K       Al    Si      
% ab    NaAlSi3O8      1     0     0       1     3       
% san   KAlSi3O8       0     0     1       1     3       
% an    CaAl2Si2O8     0     1     0       2     2     
% *use 1/4 entropy of mixing from TB-sites  
%
% na -> xNaA
% ca -> xCaA
% -------------------------------------------------
verbatim

    na(k4tr)  0.03
    ca(k4tr)  0.8
    
% --------------------------------------------------

   p(ab)   1 1    0 1  1 na
   p(an)   1 1    0 1  1 ca
   p(san)  1 1    1 2 -1 na -1 ca
   
% --------------------------------------------------
   asf
     W(ab,an)   14.6 -0.00935 -0.04
     W(ab,san)  24.1 -0.00957  0.338
     W(an,san)  48.5    0     -0.13
    
    ab   0.674    0  0
    an   0.550    0  0
    san  1.000    0  0
    
% --------------------------------------------------
5
   xNaA       1 1    0 1  1 na
   xCaA       1 1    0 1  1 ca
   xKA        1 1    1 2 -1 na -1 ca
   xAlTB      1 1    1/4  1  1/4  ca
   xSiTB      1 1    3/4  1  -1/4  ca

% --------------------------------------------------

  ab      1.754765  3  xNaA 1  xAlTB 1/4  xSiTB 3/4 
 
  an      2         3  xCaA 1  xAlTB 1/2  xSiTB 1/2  

  san     1.754765  3  xKA  1  xAlTB 1/4  xSiTB 3/4  
% =================================================================




pli 3  1

verbatim
% =================================================================
% ternary plagioclase:   Ibar1 ASF
%
%  REPLACED BY PL4TR
%
% Holland, TJB & Powell, R (2003) Activity-composition relations for phases in
% petrological calculations: an asymmetric multicomponent formulation. Contributions
% to Mineralogy and Petrology, 145, 492-501. 
%
%  E-m    Formula        Mixing site    
%                       K     Na    Ca      
%  san    KAlSi3O8      1     0     0       
%  abhI   NaAlSi3O8     0     1     0       
%  an     CaAl2Si2O8    0     0     1       
%
% ca -> xCa
% k -> xK
% --------------------------------------------------
verbatim

    ca(pli) 0.8
    k(pli) 0.03
    
% --------------------------------------------------

   p(abhI)  1 1    1 2 -1 k -1 ca
   p(an)    1 1    0 1  1 ca
   p(san)   1 1    0 1  1 k
   
% --------------------------------------------------

   asf
     W(abhI,an)   15   0     0
     W(abhI,san)  25.1 -0.0108  0.338
     W(an,san)    40   0     0
     
    abhI   0.643  0  0
    an     1.0    0  0
    san    1.0    0  0
    
% --------------------------------------------------

   3
   xK     1 1    0 1  1 k
   xNa    1 1    1 2 -1 k -1 ca
   xCa    1 1    0 1  1 ca
% --------------------------------------------------

   abhI      1 1     xNa 1
      make  1   abh   1
     delG(tran)   0.57  -0.00412   0   

   an       1 1     xCa 1
      % make  1  equilibrium an  1

   san      1 1     xK 1
      % make  1  equilibrium san  1


% ====================================================================

plc 3  1

verbatim
% =================================================================
% ternary plagioclase:   Cbar1 ASF 
%
%  REPLACED BY PL4TR 
%
% Holland, TJB & Powell, R (2003) Activity-composition relations for phases in
% petrological calculations: an asymmetric multicomponent formulation. Contributions
% to Mineralogy and Petrology, 145, 492-501. 
%
%  E-m    Formula        Mixing site    
%                       K     Na    Ca      
%  san    KAlSi3O8      1     0     0       
%  abh    NaAlSi3O8     0     1     0       
%  anC    CaAl2Si2O8    0     0     1       
%
% ca -> xCa
% k -> xK
% --------------------------------------------------
verbatim

    ca(plc) 0.2
    k(plc)  0.03
    
% --------------------------------------------------

   p(abh)    1 1    1 2 -1 k -1 ca
   p(anC)    1 1    0 1  1 ca
   p(san)    1 1    0 1  1 k
   
% --------------------------------------------------

   asf
     W(abh,anC)   3.1   0     0    
     W(abh,san)  25.1 -0.0108  0.338       
     W(anC,san)   40   0     0      
     
    abh   0.643  0  0  	      
    anC   1.0    0  0
    san   1.0    0  0
    
% --------------------------------------------------

   3
   x(K)     1 1    0 1  1 k
   x(Na)    1 1    1 2 -1 k -1 ca
   x(Ca)    1 1    0 1  1 ca
% --------------------------------------------------

   abh      1 1     x(Na) 1
 		
   anC      1 1     x(Ca) 1
      make  1  equilibrium an  1
      delG(tran)  7.03  -0.00466   0   

   san      1 1     x(K) 1



% ==================================================================================

ol  4  1

verbatim
% =================================================================
% olivine: CFMS
%
% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites
% through to granites: a simple thermodynamic model in the system
% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. 
% 
%  E-m    Formula	   Mixing sites
%                     M1            M2                  
%                     Mg    Fe      Mg    Fe    Ca      
% mont    CaMgSiO4    1     0       0     0     1       
% fa      Fe2SiO4     0     1       0     1     0       
% fo      Mg2SiO4     1     0       1     0     0       
% cfm     MgFeSiO4    1     0       0     1     0   - ordered intermediate
%            
% x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2)    
% c -> xCaM2
% Q -> x - xFeM1/(xFeM1 + xMgM1)   - order variable
%         
% --------------------------------------------------
verbatim 
 
  x(ol)            0.1
  c(ol)            0.002
  Q(ol)            0.01
% -------------------------------------------------
 
p(mont)    1 1    0  1  1  c
 
p(fa)      1 1    0  2  -1  Q   1  x
 
p(fo)      2 1    1  3  -1  c  -1  Q  -1  x
             2    0  1  1  c    0  1  1  x
 
p(cfm)     2 1    0  1  2  Q
             2    0  1  -1  c    0  1  1  x
% -------------------------------------------------
sf
W(mont,fa)    24    0    0
W(mont,fo)    38    0    0
W(mont,cfm)   24    0    0
W(fa,fo)       9    0    0
W(fa,cfm)      4.5    0    0
W(fo,cfm)      4.5    0    0
 
% -------------------------------------------------
5
 
xMgM1      1 1    1  2   1  Q  -1  x
 
xFeM1      1 1    0  2  -1  Q   1  x
 
xMgM2      2 1    1  3  -1  c  -1  Q  -1  x
             2    0  1  1  c    0  1  1  x
 
xFeM2      2 1    0  2   1  Q   1  x
             2    0  1  -1  c    0  1  1  x
 
xCaM2      1 1    0  1  1  c
% -------------------------------------------------
 
mont    1   2  xMgM1 1  xCaM2 1  
  check 0  1  0  
 
fa      1   2  xFeM1 1  xFeM2 1  
  check 1  0  0  
 
fo      1   2  xMgM1 1  xMgM2 1  
  check 0  0  0  
 
cfm     1   2  xMgM1 1  xFeM2 1  
  check 1/2  0  1/2  
  make  2       fa  1/2   fo  1/2
  delG(od)   0    0    0



% ====================================================================

ksp  3  1

verbatim
% =================================================================
% ternary ksp (Cbar1 ASF): NCKAS
%
%  REPLACED BY K4TR
% 
% Holland, TJB & Powell, R (2003) Activity-composition relations for phases in
% petrological calculations: an asymmetric multicomponent formulation. Contributions
% to Mineralogy and Petrology, 145, 492-501. 
%
% coded by axe attack on 14 August 2013
% 
%  E-m    Formula        Mixing site    
%                       K     Na    Ca      
%  san    KAlSi3O8      1     0     0       
%  abh    NaAlSi3O8     0     1     0       
%  anC    CaAl2Si2O8    0     0     1       
%
% na -> xNa
% ca -> xCa
% --------------------------------------------------
verbatim
 
  na(ksp)          0.1
  ca(ksp)          0.004
% -------------------------------------------------
 
p(san)     1 1    1  2  -1  ca  -1  na
 
p(abh)     1 1    0  1  1  na
 
p(anC)     1 1    0  1  1  ca
% -------------------------------------------------
asf
W(san,abh)              25.1     -0.0108     0.338
W(san,anC)               40           0         0
W(abh,anC)              3.1           0         0
 
a(san)                1         0         0
a(abh)            0.643         0         0
a(anC)                1         0         0
% -------------------------------------------------
3
 
xK         1 1    1  2  -1  ca  -1  na
 
xNa        1 1    0  1  1  na
 
xCa        1 1    0  1  1  ca
% -------------------------------------------------
 
san     1    1  xK 1  
  check 0  0  
 
abh     1    1  xNa 1  
  check 1  0  
 
anC      1    1  xCa 1  
  check 0  1  
  make  1    equilibrium   an    1
  delG(tran)   7.03       -0.00466           0



% ====================================================================

mu  6  1

verbatim
% =================================================================
% muscovite: NCKFMASHO
% 
% White, RW, Powell, R, Holland, TJB, Johnson, TE & 
% Green, ECR (2014). New mineral activity-composition relations
% for thermodynamic calculations in metapelitic systems.
% Journal of Metamorphic Geology, 32, 261-286.
%
% coded by axe attack on 14 August 2013
% 
%
%  E-m    Formula                                    Mixing sites
%                             A                   M2A                 M2B           T1            
%                             K     Na    Ca      Mg    Fe    Al      Al    Fe3     Si    Al      
%  mu    KAl3Si3O12(OH)2      1     0     0       0     0     1       1     0       1     1       
%  cel   KMgAlSi4O10(OH)2     1     0     0       1     0     0       1     0       2     0       
%  fcel  KFeAlSi4O10(OH)2     1     0     0       0     1     0       1     0       2     0       
%  pa    NaAl3Si3O10(OH)2     0     1     0       0     0     1       1     0       1     1       
%  mam   CaAl4Si2O10(OH)2     0     0     1       0     0     1       1     0       0     2       
%  fmu   KAl2FeSi3O12(OH)2    1     0     0       0     0     1       0     1       1     1       
%       
% x -> xFeM2A/(xFeM2A + xMgM2A)
% y -> xAlM2A
% f -> xFe3M2B
% n -> xNaA
% c -> xCaA
% --------------------------------------------------
verbatim
 
  x(mu)            0.25
  y(mu)            0.6
  f(mu)            0.17
  n(mu)            0.06
  c(mu)            0.004
% -------------------------------------------------
 
p(mu)      1 1    0  4  -1  c  -1  f  -1  n   1  y
 
p(cel)     2 1    1  2  -1  x  -1  y
             2    0  1  1  x    0  1  1  y
 
p(fcel)    2 1    0  1   1  x
             2    0  1  -1  x    0  1  1  y
 
p(pa)      1 1    0  1  1  n
 
p(mam)      1 1    0  1  1  c
 
p(fmu)     1 1    0  1  1  f
% -------------------------------------------------
asf
W(mu,cel)                  0           0       0.2
W(mu,fcel)                 0           0       0.2
W(mu,pa)               10.12      0.0034     0.353
W(mu,mam)                 35           0         0
W(mu,fmu)                  0           0         0
W(cel,fcel)                0           0         0
W(cel,pa)                 45           0      0.25
W(cel,mam)                50           0         0
W(cel,fmu)                 0           0         0
W(fcel,pa)                45           0      0.25
W(fcel,mam)               50           0         0
W(fcel,fmu)                0           0         0
W(pa,mam)                 15           0         0
W(pa,fmu)                 30           0         0
W(mam,fmu)                35           0         0
 
a(mu)              0.63         0         0
a(cel)             0.63         0         0
a(fcel)            0.63         0         0
a(pa)              0.37         0         0
a(mam)             0.63         0         0
a(fmu)             0.63         0         0
% -------------------------------------------------
10
 
xKA        1 1    1  2  -1  c  -1  n
 
xNaA       1 1    0  1  1  n
 
xCaA       1 1    0  1  1  c
 
xMgM2A     2 1    1  2  -1  x  -1  y
             2    0  1  1  x    0  1  1  y
 
xFeM2A     2 1    0  1   1  x
             2    0  1  -1  x    0  1  1  y
 
xAlM2A     1 1    0  1  1  y
 
xAlM2B     1 1    1  1  -1  f
 
xFe3M2B    1 1    0  1  1  f
 
xSiT1      1 1    1  2  -1/2  c  -1/2  y
 
xAlT1      1 1    0  2  1/2  c  1/2  y
% -------------------------------------------------
 
mu      4    5  xKA 1  xAlM2A 1  xAlM2B 1  xSiT1 1  xAlT1 1  
  check 0  1  0  0  0  
 
cel     1    4  xKA 1  xMgM2A 1  xAlM2B 1  xSiT1 2  
  check 0  0  0  0  0  
 
fcel    1    4  xKA 1  xFeM2A 1  xAlM2B 1  xSiT1 2  
  check 1  0  0  0  0  
 
pa      4    5  xNaA 1  xAlM2A 1  xAlM2B 1  xSiT1 1  xAlT1 1  
  check 0  1  0  1  0  
 
mam      1    4  xCaA 1  xAlM2A 1  xAlM2B 1  xAlT1 2  
  check 0  1  0  0  1  
  make  1       ma    1
  delG(mod)        6.5              0           0
 
fmu     4    5  xKA 1  xAlM2A 1  xFe3M2B 1  xSiT1 1  xAlT1 1  
  check 0  1  1  0  0  
  make  3     andr  1/2   gr -1/2    mu  1
  delG(make)     25              0           0



% ====================================================================

bi  6  1

verbatim
% =================================================================
% biotite: KFMASHTO
% 
% Variant on the model of
% White, RW, Powell, R, Holland, TJB, Johnson, TE & 
% Green, ECR (2014). New mineral activity-composition relations
% for thermodynamic calculations in metapelitic systems.
% Journal of Metamorphic Geology, 32, 261-286
% (some changes to W and DQF values).
% 
%
% E-m    Formula                                      Mixing sites
%                            M3                              M12           T             V             
%                            Mg    Fe    Fe3   Ti    Al      Mg    Fe      Si    Al      OH    O       
% phl   KMg3AlSi3O10(OH)2    1     0     0     0     0       2     0       1     1       2     0       
% annm  KFe3AlSi3O10(OH)2    0     1     0     0     0       0     2       1     1       2     0       
% obi   KMg2Fe1AlSi3O10(OH)2 0     1     0     0     0       2     0       1     1       2     0  - ordered intermediate   
% east  KMg2Al3Si2O10(OH)2   0     0     0     0     1       2     0       0     2       2     0       
% tbi   KMg2AlSi3TiO12       0     0     0     1     0       2     0       1     1       0     2       
% fbi   KMg2Al2FeSi2O10(OH)2 0     0     1     0     0       2     0       0     2       2     0       
%
%               
% x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3)
% y -> xAlM3
% f -> xFe3M3
% t -> xTiM3
% Q -> 3 (x - xFeM12)  - order variable
% --------------------------------------------------
verbatim

  x(bi)            0.35
  y(bi)            0.25
  f(bi)            0.04
  t(bi)            0.17
  Q(bi)            0.25
% -------------------------------------------------
 
p(phl)     4 1    1  5  -1  f  -1  t  -1  x  -1  y  -2/3  Q
             2    0  1  1  f    0  1  1  x
             2    0  1  1  t    0  1  1  x
             2    0  1  1  x    0  1  1  y
 
p(annm)    1 1    0  2  -1/3  Q   1  x
 
p(obi)     4 1    0  1   1  Q
             2    0  1  -1  f    0  1  1  x
             2    0  1  -1  t    0  1  1  x
             2    0  1  -1  x    0  1  1  y
 
p(east)    1 1    0  1  1  y
 
p(tbi)     1 1    0  1  1  t
 
p(fbi)     1 1    0  1  1  f
% -------------------------------------------------
sf
W(phl,annm)               12           0         0
W(phl,obi)                 4           0         0
W(phl,east)               10           0         0
W(phl,tbi)                30           0         0
W(phl,fbi)                 8           0         0
W(annm,obi)                8           0         0
W(annm,east)               5           0         0   % was 15
W(annm,tbi)               32           0         0
W(annm,fbi)             13.6           0         0
W(obi,east)                7           0         0
W(obi,tbi)                24           0         0
W(obi,fbi)               5.6           0         0
W(east,tbi)               40           0         0
W(east,fbi)                1           0         0
W(tbi,fbi)                40           0         0
 
% -------------------------------------------------
11
 
xMgM3      4 1    1  5  -1  f  -1  t  -1  x  -1  y  -2/3  Q
             2    0  1  1  f    0  1  1  x
             2    0  1  1  t    0  1  1  x
             2    0  1  1  x    0  1  1  y
 
xFeM3      4 1    0  2   1  x  2/3  Q
             2    0  1  -1  f    0  1  1  x
             2    0  1  -1  t    0  1  1  x
             2    0  1  -1  x    0  1  1  y
 
xFe3M3     1 1    0  1  1  f
 
xTiM3      1 1    0  1  1  t
 
xAlM3      1 1    0  1  1  y
 
xMgM12     1 1    1  2  1/3  Q  -1  x
 
xFeM12     1 1    0  2  -1/3  Q   1  x
 
xSiT       1 1    1/2  2  -1/2  f  -1/2  y
 
xAlT       1 1    1/2  2  1/2  f  1/2  y
 
xOHV       1 1    1  1  -1  t
 
xOV        1 1    0  1  1  t
% -------------------------------------------------
 
phl     4    5  xMgM3 1  xMgM12 2  xSiT 1  xAlT 1  xOHV 2  
  check 0  0  0  0  0  
 
annm    4    5  xFeM3 1  xFeM12 2  xSiT 1  xAlT 1  xOHV 2  
  check 1  0  0  0  0  
  make  1      ann    1
  delG(mod)       -6              0           0    %  was -3
 
obi     4    5  xFeM3 1  xMgM12 2  xSiT 1  xAlT 1  xOHV 2  
  check 1/3  0  0  0  1  
  make  2      ann  1/3  phl  2/3
  delG(od)       -6.0              0           0  %  was -2
 
east    1    4  xAlM3 1  xMgM12 2  xAlT 2  xOHV 2  
  check 0  1  0  0  0  
 
tbi     4    5  xTiM3 1  xMgM12 2  xSiT 1  xAlT 1  xOV 2  
  check 0  0  0  1  0  
  make  3       br   -1   phl  1    ru  1
  delG(make)    55              0           0
 
fbi     1    4  xFe3M3 1  xMgM12 2  xAlT 2  xOHV 2  
  check 0  0  1  0  0  
  make  3     andr  1/2  east  1   gr -1/2
  delG(make)             -3              0           0



% ====================================================================

g  6 1

verbatim
% =================================================================
% garnet: CFMASTOCr
%
% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites
% through to granites: a simple thermodynamic model in the system
% KNCFMASHTOCr. Journal of Petrology, 59, 881-900.
% 
% E-m    Formula                     Mixing sites
%                            M1            M2                    
%                            Mg  Fe  Ca    Al  Cr  Fe3 Mg  Ti    
% py    Mg3Al2Si3O12         3   0   0     2   0   0   0   0     
% alm   Fe3Al2Si3O12         0   3   0     2   0   0   0   0     
% gr    Ca3Al2Si3O12         0   0   3     2   0   0   0   0     
% andr  Ca3Fe2Si3O12         0   0   3     0   0   2   0   0     
% knom  Mg3Cr2Si3O12         3   0   0     0   2   0   0   0     
% tig   Mg3.5AlTi0.5Si3O12   3   0   0     1   0   0   1/2 1/2   
%
% x -> xFeM1/(xFeM1 + xMgM1)
% c -> xCaM1
% f -> xFe3M2
% cr -> xCrM2
% t -> xTiM2
% --------------------------------------------------
verbatim
 
  x(g)   0.3
  c(g)   0.2
  f(g)   0.01
  cr(g)  0.01
  t(g)   0.001
% -------------------------------------------------
 
p(py)      2 1    1  4  -1  c  -1  cr  -1  x  -4  t
             2    0  1  1  c    0  1  1  x
 
p(alm)     2 1    0  1   1  x
             2    0  1  -1  c    0  1  1  x
 
p(gr)      1 1    0  2   1  c  -1  f
 
p(andr)    1 1    0  1  1  f
 
p(knom)    1 1    0  1  1  cr
 
p(tig)     1 1    0  1  4  t
% -------------------------------------------------
asf
W(py,alm)       4        0   0.1
W(py,gr)     45.4   -0.010   0.04
W(py,andr)    107   -0.010  -0.036
W(py,knom)    2.0        0   0
W(py,tig)       0        0   0

W(alm,gr)     17.0  -0.010   0.1
W(alm,andr)    65   -0.010   0.039
W(alm,knom)     6        0   0.01
W(alm,tig)      0        0   0

W(gr,andr)      2        0   0
W(gr,knom)      1   -0.010   0.180
W(gr,tig)       0        0   0

W(andr,knom)   63   -0.010   0.10
W(andr,tig)     0        0   0

W(knom,tig)     0        0   0

py   1    0  0
alm  1    0  0
gr   2.5  0  0
andr 2.5  0  0
knom 1    0  0
tig  1    0  0

% -------------------------------------------------
8
 
xMgM1      2 1    1  2  -1  c  -1  x
             2    0  1  1  c    0  1  1  x
 
xFeM1      2 1    0  1   1  x
             2    0  1  -1  c    0  1  1  x
 
xCaM1      1 1    0  1  1  c
 
xAlM2      1 1    1  3  -1  cr  -1  f  -2  t
 
xCrM2      1 1    0  1  1  cr
 
xFe3M2     1 1    0  1  1  f
 
xMgM2      1 1    0  1  1  t
 
xTiM2      1 1    0  1  1  t
% -------------------------------------------------
 
py      1    2  xMgM1 3  xAlM2 2  
  check 0  0  0  0  0  
 
alm     1    2  xFeM1 3  xAlM2 2  
  check 1  0  0  0  0  
 
gr      1    2  xCaM1 3  xAlM2 2  
  check 0  1  0  0  0  
 
andr    1    2  xCaM1 3  xFe3M2 2  
  check 0  1  1  0  0  
 
knom    1    2  xMgM1 3  xCrM2 2  
  check 0  0  0  1  0 
  make  1 knor  1
  delG(mod)   18.2  0  0 
 
tig     8   4  xMgM1 3  xAlM2 1  xMgM2 1/2  xTiM2 1/2  
  check 0  0  0  0  1/4
  make  4  py  1  per 1/2  ru 1/2  cor -1/2
  delG(make)   46.7  -0.0173  0     % config S

% ========================================================================================

ep 3  1

verbatim
% =================================================================
% epidote: CFASHO
%
% Holland, TJB & Powell, R (2011). An improved and
% extended internally consistent thermodynamic dataset
% for phases of petrological interest, involving a
% new equation of state for solids. 
% Journal of Metamorphic Geology, 29, 333-383.
%
% E-m   Formula                Mixing sites
%                             M1       M3  
%                             Al Fe3   Al Fe3 
% cz    Ca2Al3Si3O12(OH)      1   0    1   0
% ep    Ca2FeAl2Si3O12(OH)    1   0    0   1  - ordered end-member
% fep   Ca2Fe2AlSi3O12(OH)    0   1    0   1
%
% f -> (xFe3M1+xFe3M3)/2
% Q ->  f - xFe3M1   - order variable
% --------------------------------------------------
verbatim

  f(ep)        0.1
  Q(ep)        0.2   range 0 0.5

p(cz)    1  1    1  2 -1  f  -1  Q
p(ep)    1  1    0  1  2  Q
p(fep)   1  1    0  2  1  f  -1  Q

sf
  W(cz,ep)         1  0  0
  W(cz,fep)        3  0  0
  W(ep,fep)        1  0  0

  4  

  xFeM1   1  1    0  2  1  f  -1  Q
  xAlM1   1  1    1  2 -1  f   1  Q
  xFeM3   1  1    0  2  1  f   1  Q
  xAlM3   1  1    1  2 -1  f  -1  Q

 cz      1  2      xAlM1  1  xAlM3   1
 ep      1  2      xAlM1  1  xFeM3   1
 fep     1  2      xFeM1  1  xFeM3   1

% ====================================================================

cd  3  1

verbatim
% =================================================================
% Cordierite: FMASH
% 
% Reparameterised in 
% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites
% through to granites: a simple thermodynamic model in the system
% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. 
% from
% White, RW, Powell, R, Holland, TJB, Johnson, TE & 
% Green, ECR (2014). New mineral activity-composition relations
% for thermodynamic calculations in metapelitic systems.
% Journal of Metamorphic Geology, 32, 261-286.
% 
% E-m   Formula                Mixing sites
%                              X             H             
%                              Fe    Mg      H2O   v       
% crd   Mg2Al4Si5O18           0     2       0     1       
% fcrd  Fe2Al4Si5O18           2     0       0     1       
% hcrd  Mg2Al4Si5O17(OH)2      0     2       1     0       
%
% x -> xFeX/(xFeX + xMgX) 
% h -> xH2OH
% --------------------------------------------------
verbatim
 
  x(cd)            0.3
  h(cd)            0.7
% -------------------------------------------------
 
p(crd)     1 1    1  2  -1  h  -1  x
 
p(fcrd)    1 1    0  1  1  x
 
p(hcrd)    1 1    0  1  1  h
% -------------------------------------------------
sf
W(crd,fcrd)                6           0         0   % was 8
W(crd,hcrd)                0           0         0
W(fcrd,hcrd)               0           0         0   % was 9
 
% -------------------------------------------------
4
 
xFeX       1 1    0  1  1  x
 
xMgX       1 1    1  1  -1  x
 
xH2OH      1 1    0  1  1  h
 
xvH        1 1    1  1  -1  h
% -------------------------------------------------
 
crd     1    2  xMgX 2  xvH 1  
  check 0  0  
 
fcrd    1    2  xFeX 2  xvH 1  
  check 1  0  
 
hcrd    1    2  xMgX 2  xH2OH 1  
  check 0  1  



% ====================================================================

opx  9 1

verbatim
% =================================================================
% Orthopyroxene: NCFMASTOCr
%
% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites
% through to granites: a simple thermodynamic model in the system
% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. 
% 
% E-m   Formula                          Mixing sites
%                         M1                        M2                T*        
%                         Mg  Fe  Al  Fe3 Cr  Ti    Mg  Fe  Ca  Na    Si  Al    
% en    Mg2Si2O6          1   0   0   0   0   0     1   0   0   0     2   0     
% fs    Fe2Si2O6          0   1   0   0   0   0     0   1   0   0     2   0     
% fm    MgFeSi2O6         1   0   0   0   0   0     0   1   0   0     2   0   - ordered intermediate   
% odi   CaMgSi2O6         1   0   0   0   0   0     0   0   1   0     2   0     
% mgts  MgAl2SiO6         0   0   1   0   0   0     1   0   0   0     1   1     
% cren  MgCrAlSiO6        0   0   0   0   1   0     1   0   0   0     1   1     
% obuf  Mg(MgTi)0.5AlSiO6 1/2 0   0   0   0   1/2   1   0   0   0     1   1     
% mess  MgFeAlSiO6        0   0   0   1   0   0     1   0   0   0     1   1     
% ojd   NaAlSi2O6         0   0   1   0   0   0     0   0   0   1     2   0   
% *use 1/4 entropy of mixing from T-site  
%
% x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) 
% y -> 2 xAlT
% c -> xCaM2
% Q -> -x + xFeM1/(xFeM1 + xMgM1)  - order variable
% f -> xFe3M1
% t -> xTiM1
% cr -> xCrM1
% j -> xNaM2
% --------------------------------------------------
verbatim
  
  x(opx)   0.05
  y(opx)   0.006
  c(opx)   0.025
  Q(opx)   0.032  range -1  1
  f(opx)   0.001
  t(opx)   0.001
  cr(opx)  0.001
  j(opx)   0.001 
% -------------------------------------------------
 
p(en)      6 1    1  5  -1  c  -1  j   1  Q  -1  x  -1  y
             2    0  1  -1  j    0  1  1  Q
             2    0  1  1  Q    0  1  1  t
             2    0  1  1  c    0  1  1  x
             2    0  1  1  j    0  1  1  x
             2    0  1  -1  Q    0  1  1  y
 
p(fs)      7 1    0  2   1  Q   1  x
             2    0  1  -1  j    0  1  1  Q
             2    0  1  1  Q    0  1  1  t
             2    0  1  -1  j    0  1  1  x
             2    0  1  1  t    0  1  1  x
             2    0  1  -1  Q    0  1  1  y
             2    0  1  -1  x    0  1  1  y
 
p(fm)      7 1    0  1  -2  Q
             2    0  1  2  j    0  1  1  Q
             2    0  1  -2  Q    0  1  1  t
             2    0  1  -1  c    0  1  1  x
             2    0  1  -1  t    0  1  1  x
             2    0  1  2  Q    0  1  1  y
             2    0  1  1  x    0  1  1  y
 
p(odi)     1 1    0  1  1  c
 
p(mgts)    1 1    0  4  -1  cr  -1  f   1  y  -2  t
 
p(cren)    1 1    0  1  1  cr
 
p(obuf)    1 1    0  1  2  t
 
p(mess)    1 1    0  1  1  f
 
p(ojd)     1 1    0  1  1  j
% -------------------------------------------------
asf
W(en,fs)        7.0  0   0
W(en,fm)          4  0   0
W(en,odi)       29.4  0  0   
W(en,mgts)     12.5  0  -0.04
W(en,cren)        8  0   0
W(en,obuf)        6  0   0
W(en,mess)        8  0   0
W(en,ojd)        35  0   0
W(fs,fm)          4  0   0
W(fs,odi)      21.5  0   0.08
W(fs,mgts)       11  0  -0.15
W(fs,cren)       10  0   0
W(fs,obuf)        7  0   0
W(fs,mess)       10  0   0
W(fs,ojd)        35  0   0
W(fm,odi)        18  0   0.08
W(fm,mgts)       15  0  -0.15
W(fm,cren)       12  0   0
W(fm,obuf)        8  0   0
W(fm,mess)       12  0   0
W(fm,ojd)        35  0   0
W(odi,mgts)    75.5  0  -0.84
W(odi,cren)      20  0   0     
W(odi,obuf)      40  0   0
W(odi,mess)      20  0   0      
W(odi,ojd)       35  0   0
W(mgts,cren)      2  0   0
W(mgts,obuf)     10  0   0
W(mgts,mess)      2  0   0
W(mgts,ojd)       7  0   0
W(cren,obuf)      6  0   0
W(cren,mess)      2  0   0
W(cren,ojd)     -11  0   0     
W(obuf,mess)      6  0   0
W(obuf,ojd)      20  0   0
W(mess,ojd)     -11  0   0     

en   1.0  0  0
fs   1.0  0  0
fm   1.0  0  0
odi  1.2  0  0
mgts 1.0  0  0
cren 1.0  0  0
obuf 1.0  0  0
mess 1.0  0  0
ojd  1.2  0  0

% -------------------------------------------------
12
 
xMgM1      7 1    1  5  -1  j  -1  Q   1  t  -1  x  -1  y
             2    0  1  1  j    0  1  1  Q
             2    0  1  -1  Q    0  1  1  t
             2    0  1  1  j    0  1  1  x
             2    0  1  -1  t    0  1  1  x
             2    0  1  1  Q    0  1  1  y
             2    0  1  1  x    0  1  1  y
 
xFeM1      7 1    0  2   1  Q   1  x
             2    0  1  -1  j    0  1  1  Q
             2    0  1  1  Q    0  1  1  t
             2    0  1  -1  j    0  1  1  x
             2    0  1  1  t    0  1  1  x
             2    0  1  -1  Q    0  1  1  y
             2    0  1  -1  x    0  1  1  y
 
xAlM1      1 1    0  5  -1  cr  -1  f   1  j   1  y  -2  t
 
xFe3M1     1 1    0  1  1  f
 
xCrM1      1 1    0  1  1  cr
 
xTiM1      1 1    0  1  1  t
 
xMgM2      6 1    1  4  -1  c  -1  j   1  Q  -1  x
             2    0  1  -1  j    0  1  1  Q
             2    0  1  1  Q    0  1  1  t
             2    0  1  1  c    0  1  1  x
             2    0  1  1  j    0  1  1  x
             2    0  1  -1  Q    0  1  1  y
 
xFeM2      6 1    0  2  -1  Q   1  x
             2    0  1  1  j    0  1  1  Q
             2    0  1  -1  Q    0  1  1  t
             2    0  1  -1  c    0  1  1  x
             2    0  1  -1  j    0  1  1  x
             2    0  1  1  Q    0  1  1  y
 
xCaM2      1 1    0  1  1  c
 
xNaM2      1 1    0  1  1  j
 
xSiT       1 1    1  1  -1/2  y
 
xAlT       1 1    0  1  1/2  y
% -------------------------------------------------
 
en      1    3  xMgM1 1  xMgM2 1  xSiT 1/2  
  check 0  0  0  0  0  0  0  0  
 
fs      1    3  xFeM1 1  xFeM2 1  xSiT 1/2  
  check 1  0  0  0  0  0  0  0   
 
fm      1    3  xMgM1 1  xFeM2 1  xSiT 1/2  
  check 1/2  0  0  -1/2  0  0  0  0  
  make  2  en 1/2  fs 1/2
  delG(od)   -6.6  0  0
 
odi     1    3  xMgM1 1  xCaM2 1  xSiT 1/2  
  check 0  0  1  0  0  0  0  0 
  make  1  di  1
  delG(tran)     2.8  0  0.005   
 
mgts    1.4142    4  xAlM1 1  xMgM2 1  xSiT 1/4  xAlT 1/4  
  check 0  1  0  0  0  0  0  0  
 
cren    1.4142    4  xCrM1 1  xMgM2 1  xSiT 1/4  xAlT 1/4  
  check 0  1  0  0  0  0  1  0  
  make  3  mgts  1  kos  1  jd  -1
  delG(make)  -25.9  0.0155  0.05        
 
obuf     2.8284   5  xMgM1 1/2  xTiM1 1/2  xMgM2 1  xSiT 1/4  xAlT 1/4  
  check 0  1  0  0  0  1/2  0  0  
  make  4       mgts  1   per  1/2    ru  1/2  cor -1/2
  delG(make)   -5  -0.0051   -0.0061    
 
mess     1.4142    4  xFe3M1 1  xMgM2 1  xSiT 1/4  xAlT 1/4  
  check 0  1  0  0  1  0  0  0  
  make  3       mgts  1   acm  1    jd  -1
  delG(make)    4.80  0  -0.089         
 
ojd     1    3  xAlM1 1  xNaM2 1  xSiT 1/2  
  check 0  0  0  0  0  0  0  1 
  make  1    jd  1 
  delG(tran)    18.8  0  0        
 
   
   
% ====================================================================

cpx  10 1

verbatim
% =================================================================
% Clinopyroxene: KNCFMASTOCr
%
% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites
% through to granites: a simple thermodynamic model in the system
% KNCFMASHTOCr. Journal of Petrology, 59, 881-900.
% 
% E-m   Formula                              Mixing sites
%                         M1                        M2                    T*         
%                         Mg  Fe  Al  Fe3 Cr  Ti    Mg  Fe  Ca  Na  K     Si  Al    
% di    CaMgSi2O6         1   0   0   0   0   0     0   0   1   0   0     2   0     
% cfs   Fe2Si2O6          0   1   0   0   0   0     0   1   0   0   0     2   0     
% cats  CaAl2SiO6         0   0   1   0   0   0     0   0   1   0   0     1   1     
% crdi  CaCrAlSiO6        0   0   0   0   1   0     0   0   1   0   0     1   1     
% cess  CaFeAlSiO6        0   0   0   1   0   0     0   0   1   0   0     1   1     
% cbuf  Ca(MgTi)0.5SiAlO6 1/2 0   0   0   0   1/2   0   0   1   0   0     1   1     
% jd    NaAlSi2O6         0   0   1   0   0   0     0   0   0   1   0     2   0     
% cen   Mg2Si2O6          1   0   0   0   0   0     1   0   0   0   0     2   0     
% cfm   MgFeSi2O6         1   0   0   0   0   0     0   1   0   0   0     2   0     - ordered intermediate
% kjd   KAlSi2O6          0   0   1   0   0   0     0   0   0   0   1     2   0 
% *use 1/4 entropy of mixing from T-site      
%
% x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2)
% y -> 2 xAlT
% o -> xFeM2 + xMgM2
% n -> xNaM2
% Q -> -x + xFeM1/(xFeM1 + xMgM1)         - order variable
% f -> xFe3M1
% c -> xCrM1
% t -> xTiM1
% k -> xKM2
% --------------------------------------------------
verbatim
  
  x(cpx)   0.075
  y(cpx)   0.112
  o(cpx)   0.05
  n(cpx)   0.11
  Q(cpx)  -0.0005  range  -1  1
  f(cpx)   0.001
  cr(cpx)  0.001
  t(cpx)   0.001
  k(cpx)   0.001
% -------------------------------------------------
 
p(di)      1 1    1  4  -1  k  -1  n  -1  o  -1  y
 
p(cfs)     9 1    0  2   1  Q   1  x
             2    0  1  -1  k    0  1  1  Q
             2    0  1  -1  n    0  1  1  Q
             2    0  1  1  Q    0  1  1  t
             2    0  1  -1  k    0  1  1  x
             2    0  1  -1  n    0  1  1  x
             2    0  1  1  t    0  1  1  x
             2    0  1  -1  Q    0  1  1  y
             2    0  1  -1  x    0  1  1  y
 
p(cats)    1 1    0  4  -1  cr  -1  f   1  y  -2  t
 
p(crdi)    1 1    0  1  1  cr
 
p(cess)    1 1    0  1  1  f
 
p(cbuf)     1 1    0  1  2  t
 
p(jd)      1 1    0  1  1  n
 
p(cen)     6 1    0  2   1  o   1  Q
             2    0  1  -1  k    0  1  1  Q
             2    0  1  -1  n    0  1  1  Q
             2    0  1  1  Q    0  1  1  t
             2    0  1  -1  o    0  1  1  x
             2    0  1  -1  Q    0  1  1  y
 
p(cfm)    10 1    0  2  -1  x  -2  Q
             2    0  1  2  k    0  1  1  Q
             2    0  1  2  n    0  1  1  Q
             2    0  1  -2  Q    0  1  1  t
             2    0  1  1  k    0  1  1  x
             2    0  1  1  n    0  1  1  x
             2    0  1  1  o    0  1  1  x
             2    0  1  -1  t    0  1  1  x
             2    0  1  2  Q    0  1  1  y
             2    0  1  1  x    0  1  1  y
 
p(kjd)     1 1    0  1  1  k
% -------------------------------------------------
asf
W(di,cfs)    25.8  0   0
W(di,cats)   13.0  0  -0.06
W(di,crdi)      8  0   0
W(di,cess)      8  0   0
W(di,cbuf)      8  0   0
W(di,jd)       26  0   0
W(di,cen)    29.8  0   0
W(di,cfm)    20.6  0   0
W(di,kjd)      26  0   0

W(cfs,cats)     25  0  -0.1
W(cfs,crdi)   38.3  0   0   %  24 - x,  x = -14.3
W(cfs,cess)   43.3  0   0   %  24 - y,  y = -19.3
W(cfs,cbuf)     24  0   0
W(cfs,jd)       24  0   0
W(cfs,cen)     2.3  0   0
W(cfs,cfm)     3.5  0   0
W(cfs,kjd)      24  0   0

W(cats,crdi)    2  0   0
W(cats,cess)    2  0   0
W(cats,cbuf)    6  0   0
W(cats,jd)      6  0   0
W(cats,cen)  45.2  0  -0.35
W(cats,cfm)    27  0  -0.1
W(cats,kjd)     6  0   0

W(crdi,cess)    2  0   0
W(crdi,cbuf)    6  0   0
W(crdi,jd)      3  0   0
W(crdi,cen)  52.3  0   0   %  38 - x
W(crdi,cfm)  40.3  0   0   %  26 - x
W(crdi,kjd)     3  0   0

W(cess,cbuf)    6  0   0
W(cess,jd)      3  0   0
W(cess,cen)  57.3  0   0   %  38 - y
W(cess,cfm)  45.3  0   0   %  26 - y
W(cess,kjd)     3  0   0

W(cbuf,jd)     16  0   0
W(cbuf,cen)    24  0   0
W(cbuf,cfm)    22  0   0
W(cbuf,kjd)    16  0   0

W(jd,cen)      40  0   0
W(jd,cfm)      40  0   0
W(jd,kjd)      28  0   0

W(cen,cfm)      4  0   0
W(cen,kjd)     40  0   0

W(cfm,kjd)     40  0   0


di    1.2  0  0
cfs   1.0  0  0
cats  1.9  0  0
crdi  1.9  0  0
cess  1.9  0  0
cbuf  1.9  0  0
jd    1.2  0  0
cen   1.0  0  0
cfm   1.0  0  0
kjd   1.2  0  0
% -------------------------------------------------
13
 
xMgM1      9 1    1  6  -1  k  -1  n  -1  Q   1  t  -1  x  -1  y
             2    0  1  1  k    0  1  1  Q
             2    0  1  1  n    0  1  1  Q
             2    0  1  -1  Q    0  1  1  t
             2    0  1  1  k    0  1  1  x
             2    0  1  1  n    0  1  1  x
             2    0  1  -1  t    0  1  1  x
             2    0  1  1  Q    0  1  1  y
             2    0  1  1  x    0  1  1  y
 
xFeM1      9 1    0  2   1  Q   1  x
             2    0  1  -1  k    0  1  1  Q
             2    0  1  -1  n    0  1  1  Q
             2    0  1  1  Q    0  1  1  t
             2    0  1  -1  k    0  1  1  x
             2    0  1  -1  n    0  1  1  x
             2    0  1  1  t    0  1  1  x
             2    0  1  -1  Q    0  1  1  y
             2    0  1  -1  x    0  1  1  y
 
xAlM1      1 1    0  6  -1  cr  -1  f   1  k   1  n   1  y  -2  t
 
xFe3M1     1 1    0  1  1  f
 
xCrM1      1 1    0  1  1  cr
 
xTiM1      1 1    0  1  1  t
 
xMgM2      6 1    0  2   1  o   1  Q
             2    0  1  -1  k    0  1  1  Q
             2    0  1  -1  n    0  1  1  Q
             2    0  1  1  Q    0  1  1  t
             2    0  1  -1  o    0  1  1  x
             2    0  1  -1  Q    0  1  1  y
 
xFeM2      6 1    0  1  -1  Q
             2    0  1  1  k    0  1  1  Q
             2    0  1  1  n    0  1  1  Q
             2    0  1  -1  Q    0  1  1  t
             2    0  1  1  o    0  1  1  x
             2    0  1  1  Q    0  1  1  y
 
xCaM2      1 1    1  3  -1  k  -1  n  -1  o
 
xNaM2      1 1    0  1  1  n
 
xKM2       1 1    0  1  1  k
 
xSiT       1 1    1  1  -1/2  y
 
xAlT       1 1    0  1  1/2  y
% -------------------------------------------------
 
di      1    3  xMgM1 1  xCaM2 1  xSiT 1/2  
  check 0  0  0  0  0  0  0  0  0  
 
cfs      1    3  xFeM1 1  xFeM2 1  xSiT 1/2  
  check 1  0  1  0  0  0  0  0  0  
  make 1 fs 1
  delG(tran)    2.1      -0.002      0.045
 
cats    1.4142    4  xAlM1 1  xCaM2 1  xSiT 1/4  xAlT 1/4  
  check 0  1  0  0  0  0  0  0  0  
 
crdi    1.4142    4  xCrM1 1  xCaM2 1  xSiT 1/4  xAlT 1/4  
  check 0  1  0  0  0  0  1  0  0  
  make   3  disordered cats  1  kos  1  jd -1
  delG(make)   -4.90  0  0        
 
cess    1.4142    4  xFe3M1 1  xCaM2 1  xSiT 1/4  xAlT 1/4  
  check 0  1  0  0  0  1  0  0  0  
  make  3  disordered cats  1   acm  1    jd  -1
  delG(make)  -3.45  0  0        
 
cbuf     2.8284   5  xMgM1 1/2  xTiM1 1/2  xCaM2 1  xSiT 1/4  xAlT 1/4  
  check 0  1  0  0  0  0  0  1/2  0  
  make  4  disordered cats  1   per  1/2    ru  1/2  cor -1/2
  delG(make)  -16.2   -0.0012   -0.0050        
 
jd      1    3  xAlM1 1  xNaM2 1  xSiT 1/2  
  check 0  0  0  1  0  0  0  0  0  
 
cen     1    3  xMgM1 1  xMgM2 1  xSiT 1/2  
  check 0  0  1  0  0  0  0  0  0  
  make 1 en 1
  delG(tran)  3.5         -0.002       0.048  
 
cfm     1    3  xMgM1 1  xFeM2 1  xSiT 1/2  
  check 1/2  0  1  0  -1/2  0  0  0  0  
  make  2       en  1/2   fs  1/2
  delG(od)   -1.6     -0.002      0.0465    
 
kjd     1    3  xAlM1 1  xKM2 1  xSiT 1/2  
  check 0  0  0  0  0  0  0  0  1  
  make  3  jd 1  abh -1 equilibrium san 1   
  delG(make)  11.7   0  0.6



% ==================================================================================

spn  8 1

verbatim
% =================================================================
% Spinel: FMATOCr
%
% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites
% through to granites: a simple thermodynamic model in the system
% KNCFMASHTOCr. Journal of Petrology, 59, 881-900.
% 
% coded by axe attack on 04 December 2015
% 
% E-m  Formula                          Mixing sites
%                T                         M                                     
%                Mg    Fe    Al    Fe3     Mg    Fe    Al    Fe3   Cr    Ti      
% nsp  MgAl2O4   1     0     0     0       0     0     2     0     0     0    - ordered spinel  
% isp  MgAl2O4   0     0     1     0       1     0     1     0     0     0    - inverse spinel
% nhc  FeAl2O4   0     1     0     0       0     0     2     0     0     0    - ordered hercynite
% ihc  FeAl2O4   0     0     1     0       0     1     1     0     0     0    - inverse hercynite
% nmt  Fe3O4     0     1     0     0       0     0     0     2     0     0    - ordered magnetite
% imt  Fe3O4     0     0     0     1       0     1     0     1     0     0    - inverse magnetite   
% pcr  MgCr2O4   1     0     0     0       0     0     0     0     2     0    - ordered picrochromite   
% qndm Mg2TiO4   1     0     0     0       1     0     0     0     0     1    - qandilite 
%
% x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT)
% y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T)
% c -> xCrM
% t -> 2 xTiM
% Q1 -> -xMgM + xMgT    - order variable
% Q2 -> -xFeM + xFeT    - order variable
% Q3 -> -xFe3M + xFe3T  - order variable
% --------------------------------------------------
verbatim

  x(spn)            0.1
  y(spn)            0.05
  c(spn)            0.05
  t(spn)            0.05
  Q1(spn)           0.2   % - order variable
  Q2(spn)           0.2   % - order variable
  Q3(spn)           0.2   % - order variable
% -------------------------------------------------
 
p(nsp)     2 1    1/3  4  -1/3  x  -1  c  2/3  Q1  -2/3  t
             2    0  1  -1/3  t    0  1  1  x
 
p(isp)     2 1    2/3  3  -1/3  t  -2/3  Q1  -2/3  x
             2    0  1  -2/3  t    0  1  1  x
 
p(nhc)     4 1    0  4  1/3  x  -1/3  y  2/3  Q2  2/3  Q3
             2    0  1  1/3  t    0  1  1  x
             2    0  1  1/3  c    0  1  1  y
             2    0  1  1/3  t    0  1  1  y
 
p(ihc)     4 1    0  4  -2/3  Q2  -2/3  Q3  2/3  x  -2/3  y
             2    0  1  2/3  t    0  1  1  x
             2    0  1  2/3  c    0  1  1  y
             2    0  1  2/3  t    0  1  1  y
 
p(nmt)     3 1    0  2  1/3  y  -2/3  Q3
             2    0  1  -1/3  c    0  1  1  y
             2    0  1  -1/3  t    0  1  1  y
 
p(imt)     3 1    0  2  2/3  Q3  2/3  y
             2    0  1  -2/3  c    0  1  1  y
             2    0  1  -2/3  t    0  1  1  y
 
p(pcr)     1 1    0  1  1  c
 
p(qndm)    1 1    0  1  1  t
% -------------------------------------------------
sf
W(nsp,isp)              -8.2         0         0
W(nsp,nhc)               3.5         0         0
W(nsp,ihc)             -13.0         0         0
W(nsp,nmt)              43.2         0         0
W(nsp,imt)              49.1         0         0
W(nsp,pcr)              -5.0         0         0
W(nsp,qndm)             22.5         0         0
W(isp,nhc)               4.4         0         0
W(isp,ihc)              -6.0         0         0
W(isp,nmt)              36.8         0         0
W(isp,imt)              20.0         0         0
W(isp,pcr)              14.0         0         0
W(isp,qndm)             21.5         0         0
W(nhc,ihc)              -8.2         0         0
W(nhc,nmt)              18.1         0         0
W(nhc,imt)              49.0         0         0
W(nhc,pcr)             -19.0         0         0
W(nhc,qndm)             35.1         0         0
W(ihc,nmt)              -4.0         0         0
W(ihc,imt)               7.6         0         0
W(ihc,pcr)             -11.0         0         0
W(ihc,qndm)              9.0         0         0
W(nmt,imt)              18.1         0         0
W(nmt,pcr)              11.9         0         0
W(nmt,qndm)             62.2         0         0
W(imt,pcr)              -6.4         0         0
W(imt,qndm)             24.3         0         0
W(pcr,qndm)             60.0         0         0  % = 33.8 + Wpcrusp
 
% -------------------------------------------------
10
 
xMgT       2 1    1/3  3  1/3  t  -1/3  x  2/3  Q1
             2    0  1  -1/3  t    0  1  1  x
 
xFeT       2 1    0  2  1/3  x  2/3  Q2
             2    0  1  1/3  t    0  1  1  x
 
xAlT       3 1    2/3  5  -1/3  t  -2/3  Q1  -2/3  Q2  -2/3  Q3  -2/3  y
             2    0  1  2/3  c    0  1  1  y
             2    0  1  2/3  t    0  1  1  y
 
xFe3T      3 1    0  2  2/3  Q3  2/3  y
             2    0  1  -2/3  c    0  1  1  y
             2    0  1  -2/3  t    0  1  1  y
 
xMgM       2 1    1/3  3  -1/3  Q1  1/3  t  -1/3  x
             2    0  1  -1/3  t    0  1  1  x
 
xFeM       2 1    0  2  -1/3  Q2  1/3  x
             2    0  1  1/3  t    0  1  1  x
 
xAlM       3 1    2/3  6  1/3  Q1  1/3  Q2  1/3  Q3  -1  c  -2/3  y  -5/6  t
             2    0  1  2/3  c    0  1  1  y
             2    0  1  2/3  t    0  1  1  y
 
xFe3M      3 1    0  2  -1/3  Q3  2/3  y
             2    0  1  -2/3  c    0  1  1  y
             2    0  1  -2/3  t    0  1  1  y
 
xCrM       1 1    0  1  1  c
 
xTiM       1 1    0  1  1/2  t
% -------------------------------------------------
 
nsp      1    2  xMgT 1  xAlM 1  
  make 1 ordered sp 1
  delG(od)  0  0  0
  check 0  0  0  0  1  0  0  
 
isp     2    3  xAlT 1  xMgM 1/2  xAlM 1/2  
  make 1 ordered sp 1
  delG(od)   23.6  -0.00576303  0
  check 0  0  0  0  -1/2  0  0  
 
nhc     1    2  xFeT 1  xAlM 1  
  make 1 ordered herc 1
  delG(od)   0  0  0
  check 1  0  0  0  0  1  0  
 
ihc     2    3  xAlT 1  xFeM 1/2  xAlM 1/2  
  make 1 ordered  herc 1
  delG(od)   23.6  -0.00576303  0
  check 1  0  0  0  0  -1/2  0  
 
nmt     1    2  xFeT 1  xFe3M 1  
  make 1 equilibrium  mt 1
  delG(od)   0.0  0.00576303   0     
  check 1  1  0  0  0  1  -1  
 
imt     2    3  xFe3T 1  xFeM 1/2  xFe3M 1/2  
  make 1 equilibrium  mt 1
  delG(od)   0.3  0  0     %  nmt + 0.3 kJ  to get mt-wu-iron point at 1 bar
  check 1  1  0  0  0  -1/2  1/2  
 
pcr     1    2  xMgT 1  xCrM 1  
  make 1 picr 1
  % delG    0  0  0  
  check 0  0  1  0  1  0  0  
 
qndm     2    3  xMgT 1  xMgM 1/2  xTiM 1/2  
  check 0  0  0  1  1/2  0  0
   make  1 qnd 1   
   delG(mod)   -30  0  0  

% ====================================================================

hb  11  1

verbatim
% =================================================================
% clinoamphibole: NCKFMASHTO
%
% Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & 
% Palin, RM (2016). Activity-composition relations for the calculation
% of partial melting equilibria in metabasic rocks. 
% Journal of Metamorphic Geology, 34, 845-869.
% 
% E-m  Formula                                         Mixing sites
%                              A          M13     M2                M4            T1*      V             
%                              v  Na K    Mg Fe   Mg Fe Al Fe3 Ti   Ca Mg Fe Na   Si Al   OH O       
% tr   Ca2Mg5Si8O22(OH)2       1  0  0    3  0    2  0  0   0  0    2  0  0  0    4  0    2  0  tremolite
% tsm  Ca2Mg3Al4Si6O22(OH)2    1  0  0    3  0    0  0  2   0  0    2  0  0  0    2  2    2  0  tschermakite
% prgm NaCa2Mg4Al3Si6O22(OH)2  0  1  0    3  0    1  0  1   0  0    2  0  0  0    2  2    2  0  pargasite
% glm  Na2Mg3Al2Si8O22(OH)2    1  0  0    3  0    0  0  2   0  0    0  0  0  2    4  0    2  0  glaucophane
% cumm Mg7Si8O22(OH)2          1  0  0    3  0    2  0  0   0  0    0  2  0  0    4  0    2  0  cummingtonite
% grnm Fe7Si8O22(OH)2          1  0  0    0  3    0  2  0   0  0    0  0  2  0    4  0    2  0  grunerite
% a    Mg3Fe4Si8O22(OH)2       1  0  0    3  0    0  2  0   0  0    0  0  2  0    4  0    2  0  - ordered
% b    Mg2Fe5Si8O22(OH)2       1  0  0    0  3    2  0  0   0  0    0  0  2  0    4  0    2  0  - ordered
% mrb  Na2Mg3Fe2Si8O22(OH)2    1  0  0    3  0    0  0  0   2  0    0  0  0  2    4  0    2  0  magnesio-riebekite
% kprg KCa2Mg4Al3Si6O22(OH)2   0  0  1    3  0    1  0  1   0  0    2  0  0  0    2  2    2  0  K-pargasite
% tts  Ca2Mg3Al2Ti2Si6O24      1  0  0    3  0    0  0  0   0  2    2  0  0  0    2  2    0  2  Ti-tschermakite
% *use 1/4 entropy of mixing from T-site  
%
% There is little information with which to estimate delH^formation for
% any of these end-members in the Holland & Powell dataset. The dataset
% value for the end-member tr is assumed to be correct, while the values
% for the other end-members are calibrated relative to this during a-x
% calibration.
%
% x -> (3 xFeM13 + 2 xFeM2 + 2 xFeM4)/(3 xFeM13 + 2 xFeM2 + 2 xFeM4 + 3 xMgM13 + 2 xMgM2 + 2 xMgM4) 
% y -> xAlM2
% z -> xNaM4
% a -> xKA + xNaA
% k -> xKA/(xKA + xNaA)
% c -> xCaM4
% f -> xFe3M2
% t -> xTiM2
% Q1 -> x - xFeM13/(xFeM13 + xMgM13)  - order variable
% Q2 -> x - xFeM2/(xFeM2 + xMgM2)     - order variable
% --------------------------------------------------
verbatim 

   x(hb)         0.575 
   y(hb)         0.65 
   z(hb)         0.35 
   a(hb)         0.40 
   k(hb)         0.1 
   c(hb)         0.65 
   f(hb)         0.1 
   t(hb)         0.10 
   Q1(hb)        0.0276   range -1 1 %  
   Q2(hb)        0.275    range -1 1  % 
% -------------------------------------------------
 
p(tr)      1 1    0  6  -1/2  a   1  c  -1  f  -1  t  -1  y   1  z
 
p(tsm)     1 1    0  4  -1/2  a   1  f   1  y  -1  z
 
p(prgm)    2 1    0  1   1  a
             2    0  1  -1  a    0  1  1  k
 
p(glm)     1 1    0  2  -1  f   1  z
 
p(cumm)    6 1    1  5  -1  c  -1  Q2  -1  x  -1  z  -3/2  Q1
             2    0  1  1  f    0  1  1  Q2
             2    0  1  1  Q2    0  1  1  t
             2    0  1  1  c    0  1  1  x
             2    0  1  1  Q2    0  1  1  y
             2    0  1  1  x    0  1  1  z
 
p(grnm)    9 1    0  3   1  x  -2  Q2  -5/2  Q1
             2    0  1  2  f    0  1  1  Q2
             2    0  1  2  Q2    0  1  1  t
             2    0  1  1  c    0  1  1  x
             2    0  1  -1  f    0  1  1  x
             2    0  1  -1  t    0  1  1  x
             2    0  1  2  Q2    0  1  1  y
             2    0  1  -1  x    0  1  1  y
             2    0  1  1  x    0  1  1  z
 
p(a)       6 1    0  2   1  Q2  5/2  Q1
             2    0  1  -1  f    0  1  1  Q2
             2    0  1  -1  Q2    0  1  1  t
             2    0  1  -1  c    0  1  1  x
             2    0  1  -1  Q2    0  1  1  y
             2    0  1  -1  x    0  1  1  z
 
p(b)       9 1    0  2  2  Q2  3/2  Q1
             2    0  1  -2  f    0  1  1  Q2
             2    0  1  -2  Q2    0  1  1  t
             2    0  1  -1  c    0  1  1  x
             2    0  1  1  f    0  1  1  x
             2    0  1  1  t    0  1  1  x
             2    0  1  -2  Q2    0  1  1  y
             2    0  1  1  x    0  1  1  y
             2    0  1  -1  x    0  1  1  z
 
p(mrb)     1 1    0  1  1  f
 
p(kprg)    1 2    0  1  1  a    0  1  1  k
 
p(tts)     1 1    0  1  1  t
% -------------------------------------------------
asf
W(tr,tsm)                 20           0         0
W(tr,prgm)                25           0         0
W(tr,glm)                 65           0         0
W(tr,cumm)                45           0         0
W(tr,grnm)                75           0         0
W(tr,a)                   57           0         0
W(tr,b)                   63           0         0
W(tr,mrb)                 52           0         0
W(tr,kprg)                30           0         0
W(tr,tts)                 85           0         0
W(tsm,prgm)              -40           0         0
W(tsm,glm)                25           0         0
W(tsm,cumm)               70           0         0
W(tsm,grnm)               80           0         0
W(tsm,a)                  70           0         0
W(tsm,b)                72.5           0         0
W(tsm,mrb)                20           0         0
W(tsm,kprg)              -40           0         0
W(tsm,tts)                35	       0         0
W(prgm,glm)               50           0         0
W(prgm,cumm)              90           0         0
W(prgm,grnm)           106.7           0         0
W(prgm,a)               94.8           0         0
W(prgm,b)               94.8           0         0
W(prgm,mrb)               40           0         0
W(prgm,kprg)               8 	       0         0
W(prgm,tts)               15           0         0
W(glm,cumm)              100           0         0
W(glm,grnm)            113.5           0         0
W(glm,a)                 100           0         0
W(glm,b)               111.2           0         0
W(glm,mrb)                 0           0         0
W(glm,kprg)               54           0         0
W(glm,tts)                75           0         0
W(cumm,grnm)              33           0         0
W(cumm,a)                 18           0         0
W(cumm,b)                 23           0         0
W(cumm,mrb)               80           0         0
W(cumm,kprg)              87           0         0
W(cumm,tts)              100           0         0
W(grnm,a)                 12           0         0
W(grnm,b)                  8           0         0
W(grnm,mrb)               91           0         0
W(grnm,kprg)              96           0         0
W(grnm,tts)               65           0         0
W(a,b)                    20           0         0
W(a,mrb)                  80           0         0
W(a,kprg)                 94           0         0
W(a,tts)                  95           0         0
W(b,mrb)                  90           0         0
W(b,kprg)                 94           0         0
W(b,tts)                  95           0         0
W(mrb,kprg)               50           0         0
W(mrb,tts)                50           0         0
W(kprg,tts)               35           0         0
 
a(tr)                 1         0         0
a(tsm)              1.5         0         0
a(prgm)             1.7         0         0
a(glm)              0.8         0         0
a(cumm)               1         0         0
a(grnm)               1         0         0
a(a)                  1         0         0
a(b)                  1         0         0
a(mrb)              0.8         0         0
a(kprg)             1.7         0         0
a(tts)              1.5         0         0
% -------------------------------------------------
18
 
xvA        1 1    1  1  -1  a
 
xNaA       2 1    0  1   1  a
             2    0  1  -1  a    0  1  1  k
 
xKA        1 2    0  1  1  a    0  1  1  k
 
xMgM13     1 1    1  2   1  Q1  -1  x
 
xFeM13     1 1    0  2  -1  Q1   1  x
 
xMgM2      7 1    1  5  -1  f   1  Q2  -1  t  -1  x  -1  y
             2    0  1  -1  f    0  1  1  Q2
             2    0  1  -1  Q2    0  1  1  t
             2    0  1  1  f    0  1  1  x
             2    0  1  1  t    0  1  1  x
             2    0  1  -1  Q2    0  1  1  y
             2    0  1  1  x    0  1  1  y
 
xFeM2      7 1    0  2  -1  Q2   1  x
             2    0  1  1  f    0  1  1  Q2
             2    0  1  1  Q2    0  1  1  t
             2    0  1  -1  f    0  1  1  x
             2    0  1  -1  t    0  1  1  x
             2    0  1  1  Q2    0  1  1  y
             2    0  1  -1  x    0  1  1  y
 
xAlM2      1 1    0  1  1  y
 
xFe3M2     1 1    0  1  1  f
 
xTiM2      1 1    0  1  1  t
 
xCaM4      1 1    0  1  1  c
 
xMgM4      6 1    1  5  -1  c  -1  Q2  -1  x  -1  z  -3/2  Q1
             2    0  1  1  f    0  1  1  Q2
             2    0  1  1  Q2    0  1  1  t
             2    0  1  1  c    0  1  1  x
             2    0  1  1  Q2    0  1  1  y
             2    0  1  1  x    0  1  1  z
 
xFeM4      6 1    0  3   1  Q2   1  x  3/2  Q1
             2    0  1  -1  f    0  1  1  Q2
             2    0  1  -1  Q2    0  1  1  t
             2    0  1  -1  c    0  1  1  x
             2    0  1  -1  Q2    0  1  1  y
             2    0  1  -1  x    0  1  1  z
 
xNaM4      1 1    0  1  1  z
 
xSiT1      1 1    1  5  -1/2  f  -1/2  t  -1/2  y  1/2  z  -1/4  a
 
xAlT1      1 1    0  5  1/2  f  1/2  t  1/2  y  -1/2  z  1/4  a
 
xOHV       1 1    1  1  -1  t
 
xOV        1 1    0  1  1  t
% -------------------------------------------------
 
tr      1    6  xvA 1  xMgM13 3  xMgM2 2  xCaM4 2  xSiT1 1  xOHV 2  
  check 0  0  0  0  0  1  0  0  0  0  
 
tsm     2    7  xvA 1  xMgM13 3  xAlM2 2  xCaM4 2  xSiT1 1/2  xAlT1 1/2  xOHV 2  
  check 0  1  0  0  0  1  0  0  0  0  
  make  1       ts    1
  delG(mod)             10              0           0
 
prgm    8    8  xNaA 1  xMgM13 3  xMgM2 1  xAlM2 1  xCaM4 2  xSiT1 1/2  xAlT1 1/2  xOHV 2  
  check 0  1/2  0  1  0  1  0  0  0  0  
  make  1     parg    1
  delG(mod)          -10              0           0
 
glm     1    6  xvA 1  xMgM13 3  xAlM2 2  xNaM4 2  xSiT1 1  xOHV 2  
  check 0  1  1  0  0  0  0  0  0  0  
  make  1       gl    1
  delG(mod)           -3              0           0
 
cumm    1    6  xvA 1  xMgM13 3  xMgM2 2  xMgM4 2  xSiT1 1  xOHV 2  
  check 0  0  0  0  0  0  0  0  0  0  
 
grnm    1    6  xvA 1  xFeM13 3  xFeM2 2  xFeM4 2  xSiT1 1  xOHV 2  
  check 1  0  0  0  0  0  0  0  0  0  
  make  1     grun    1
  delG(mod)             -3              0           0
 
a       1    6  xvA 1  xMgM13 3  xFeM2 2  xFeM4 2  xSiT1 1  xOHV 2  
  check 4/7  0  0  0  0  0  0  0  4/7  -3/7  
  make  2     cumm  3/7 grun  4/7
  delG(od)      -11.2              0           0
 
b       1    6  xvA 1  xFeM13 3  xMgM2 2  xFeM4 2  xSiT1 1  xOHV 2  
  check 5/7  0  0  0  0  0  0  0  -2/7  5/7  
  make  2     cumm  2/7 grun  5/7
  delG(od)       -13.8              0           0
 
mrb     1    6  xvA 1  xMgM13 3  xFe3M2 2  xNaM4 2  xSiT1 1  xOHV 2  
  check 0  0  1  0  0  0  1  0  0  0  
  make  3      gl 1   gr -1 andr 1
  delG(make)        0              0           0
 
kprg    8    8  xKA 1  xMgM13 3  xMgM2 1  xAlM2 1  xCaM4 2  xSiT1 1/2  xAlT1 1/2  xOHV 2  
  check 0  1/2  0  1  1  1  0  0  0  0  
  make  3        mu  1   pa   -1  parg  1
  delG(make)     -7.06      0.020       0
 
tts     2    7  xvA 1  xMgM13 3  xTiM2 2  xCaM4 2  xSiT1 1/2  xAlT1 1/2  xOV 2  
  check 0  0  0  0  0  1  0  1  0  0  
  make  3      dsp   -2   ru    2    ts  1
  delG(make)      95           0         0



% ====================================================================

ilm 3   1

verbatim
% =================================================================
% Ilmenite: FTO
%
% White, RW, Powell, R, Holland, TJB & Worley, BA (2000) The effect of TiO2 and
% Fe2O3 on metapelitic assemblages at greenschist and amphibolite facies conditions:
% mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-Fe2O3.
% Journal of Metamorphic Geology, 18, 497-511.
%
% E-m   Formula    Mixing sites
% 		   A            B
                   Fe2 Ti Fe3   Fe2 Ti Fe3
% oilm  FeTiO3      1   0   0    0   1   0     - ordered ilm
% dilm  FeTiO3     1/2 1/2  0   1/2 1/2  0     - disordered ilm
% dhem  Fe2O3       0   0   1    0   0   1     - disordered hem
%
% x(ilm) = 1 - xFe3A
% Q(ilm) = x(Fe2,A) - x(Fe2,B)    - order variable
% NOTE: Q(ilm) must have a range of -x to +x
% --------------------------------------------------
verbatim

 x(ilm) 0.80           
 Q(ilm) 0.55   range -0.99 0.99   

% --------------------------------------------------
 

% psub = {ph -> 1 - x, po -> Q, pd -> x - Q};

  p(oilm)  1 1    0  1  1  Q
  
  p(dilm)  1 1    0  2  1  x -1  Q
  
  p(dhem)  1 1    1  1 -1  x 
  
% --------------------------------------------------

 sf
  
  W(oilm,dilm)   15.6  0  0 
  W(oilm,dhem)   26.6  0  0
  W(dilm,dhem)     11  0  0    
 
% --------------------------------------------------
  6     % site fractions

  xFe2A  1 1    0  2  1/2  x  1/2  Q
  
  xTiA   1 1    0  2  1/2  x -1/2  Q
    
  xFe3A  1 1    1  1 -1  x 
    
  xFe2B  1 1    0  2  1/2  x -1/2  Q
    
  xTiB   1 1    0  2  1/2  x  1/2  Q
    
  xFe3B  1 1    1  1 -1  x   
  
  
% --------------------------------------------------

   oilm      1  2    xFe2A  1  xTiB  1    
         make  1 disordered ilm  1
         delG(od)  -13.6075 0.009426 0  % DQF - dH + R Log[4]; dH = 15.6
         check 1 1
               
   dilm      4  4    xFe2A  1/2   xTiA  1/2   xFe2B  1/2   xTiB  1/2    
         make  1 disordered ilm  1
         delG(od)    1.9928 -0.0021 0    % DQF = G(equil,Landau) - G(equil,SF) 
         check 1 0
                
   dhem      1  2    xFe3A  1  xFe3B  1     
         check 0 0
         make 1 disordered  hem 1
	 % DQF  0  0  0

% ====================================================================  
ky q  ru  mt sph sill san H2O an
*

