header
=================================================================
The 'metapelite set' of x-eos in NCKFMASHTO

checked and uploaded 23-01-2022 by ecrg

Use with:
  - tc-ds62.txt
  - tc350 and above

File history:
- First provided as tc-6NCKFMASHTO (Mainz website download, 2014).
- delG(tran) for mat end-member in muscovite was routinely
  changed to 5.0 kJ from 6.5 kJ from around 2015; this change
  is formalised here. 
- Re-formatted for tc350 by ecrg 11-12-19:
  - renamed ilm (FMTO) as ilmm for consistency
    with metabasite models 
  - added ilm (FTO)
  - hem and mt are now made by samecoding
  - Cbar1 plag now called plc for consistency; rename via
    samecoding for convenience
- Updates 01-22:
  - added pl4tr, k4tr
  - corrected headers to mt1 and sp


Please read the README file in this distribution before using 
these a-x relations.


Solution phases: g liq pl4tr k4tr plc ksp ep ma mu bi opx sa cd st 
                 chl ctd sp ilmm ilm mt1 
% =================================================================
header


g  4  1

verbatim
% =================================================================
% garnet: CFMASO 
%
% 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
%                     X                   Y             
%                     Mg    Fe    Ca      Al    Fe3     
% py   Mg3Al2Si3O12   3     0     0       2     0       
% alm  Fe3Al2Si3O12   0     3     0       2     0       
% gr   Ca3Al2Si3O12   0     0     3       2     0       
% kho  Mg3Fe2Si3O12   3     0     0       0     2       
%
% x -> xFeX/(xFeX + xMgX)
% z -> xCaX
% f -> xFe3Y
% -------------------------------------------------
verbatim
 
  x(g)             0.9
  z(g)             0.1
  f(g)             0.01
% -------------------------------------------------
 
p(py)      2 1    1  3  -1  f  -1  x  -1  z
             2    0  1  1  x    0  1  1  z
 
p(alm)     2 1    0  1   1  x
             2    0  1  -1  x    0  1  1  z
 
p(gr)      1 1    0  1  1  z
 
p(kho)     1 1    0  1  1  f
% -------------------------------------------------
asf
W(py,alm)                2.5           0         0
W(py,gr)                  31           0         0
W(py,kho)                5.4           0         0
W(alm,gr)                  5           0         0
W(alm,kho)              22.6           0         0
W(gr,kho)              -15.3           0         0
 
a(py)                 1         0         0
a(alm)                1         0         0
a(gr)               2.7         0         0
a(kho)                1         0         0
% -------------------------------------------------
5
 
xMgX       2 1    1  2  -1  x  -1  z
             2    0  1  1  x    0  1  1  z
 
xFeX       2 1    0  1   1  x
             2    0  1  -1  x    0  1  1  z
 
xCaX       1 1    0  1  1  z
 
xAlY       1 1    1  1  -1  f
 
xFe3Y      1 1    0  1  1  f
% -------------------------------------------------
 
py      1    2  xMgX 3  xAlY 2  
  check 0  0  0  
 
alm     1    2  xFeX 3  xAlY 2  
  check 1  0  0  
 
gr      1    2  xCaX 3  xAlY 2  
  check 0  1  0  
 
kho     1    2  xMgX 3  xFe3Y 2  
  check 0  0  1  
  make  3      andr  1   gr   -1    py  1
  delG(make)  27   0   0
% ====================================================================


liq 8  1

verbatim
% ====================================================================
% Granitic 'metapelite' melt: NCKFMASH
%
% 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			         
%	               M*         V         molecular mixing
%	               Mg4 Fe4    v2 H2   Si4O8 NaAlSi3O8 KAlSi3O8 CaAl2Si2O8 8/5*(Al2SiO5) Si2O8
%  q4L	  Si4O8	                  1   0       1       0       0        0          0          0 
%  abL    NaAlSi3O8               1   0       0       1       0        0          0          0 
%  kspL   KAlSi3O8                1   0       0       0       1        0          0          0 
%  anL    CaAl2Si2O8              1   0       0       0       0        1          0          0   
%  slL    8/5*(Al2SiO5)           1   0       0       0       0        0          1          0 
%  fo2L   Mg4Si2O8      1   0     1   0       0       0       0        0          0          1 
%  fa2L   Fe4Si2O8      0   1     1   0       0       0       0        0          0          1 
%  h2oL   H2O                     0   1       
%              *use 5-fold entropy of mixing from M site
%   
%  q -> Si4O8 / denom
%  fsp -> (NaAlSi3O8 + KAlSi3O8) / denom
%  na -> NaAlSi3O8 / (NaAlSi3O8 + KAlSi3O8) 
%  an -> CaSiO3 / denom
%  ol -> Si2O8 / denom
%  x -> Fe/(Fe + Mg)
%  h2o -> H2O / denom            
%
%  where denom = Si4O8 + NaAlSi3O8 + KAlSi3O8 + CaAl2Si2O8 + 8/5*(Al2SiO5) + Si2O8 + H2O
%
% ====================================================================
verbatim


   q(L)          0.1814
   fsp(L)        0.3490
   na(L)         0.5840
   an(L)        0.01104
   ol(L)        0.01373
   x(L)          0.7333
   h2o(L)        0.4276

% --------------------------------------------------
  
   
   p(q4L)    1 1      0  1  1  q
   
   p(abL)   1 2      0  1  1  fsp    0  1  1  na
   
   p(kspL)  1 2      0  1  1  fsp    1  1 -1  na
   
   p(anL)   1 1      0  1  1  an
   
   p(slL)  1 1      1  5 -1 q -1 fsp -1 an -1 ol -1 h2o
   
   p(fo2L)   1 2      0  1  1  ol   1  1 -1  x
   
   p(fa2L)   1 2      0  1  1  ol   0  1  1  x
      
   p(h2oL)  1 1      0  1  1  h2o  

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

   W(q4L,abL)        12  0  -0.4   
   W(q4L,kspL)       -2  0  -0.5
   W(q4L,anL)         5  0     0    
   W(q4L,slL)        12  0     0    
   W(q4L,fo2L)       12  0  -0.4 
   W(q4L,fa2L)       14  0     0 
   W(q4L,h2oL)       17  0  -0.5 
     
   W(abL,kspL)       -6  0   3.0
   W(abL,anL)         0  0     0      
   W(abL,slL)        12  0     0      
   W(abL,fo2L)       10  0     0      
   W(abL,fa2L)        2  0     0
   W(abL,h2oL)     -1.5  0  -0.3
   
   W(kspL,anL)        0  0  -1.0    
   W(kspL,slL)       12  0     0    
   W(kspL,fo2L)      12  0     0
   W(kspL,fa2L)      12  0     0
   W(kspL,h2oL)     9.5  0  -0.3
     
   W(anL,slL)         0  0     0       
   W(anL,fo2L)        0  0     0 
   W(anL,fa2L)        0  0     0 
   W(anL,h2oL)      7.5  0   -0.5 

   W(slL,fo2L)       12  0     0      
   W(slL,fa2L)       12  0     0      
   W(slL,h2oL)       11  0     0   
    
   W(fo2L,fa2L)      18  0     0
   W(fo2L,h2oL)      11  0  -0.5

   W(fa2L,h2oL)      12  0     0
   
% --------------------------------------------------
   10 
   
   fac   1 1      1  1 -1  h2o
   
   pq    1 1      0  1  1  q
   
   xab   1 2      0  1  1  fsp    0  1  1  na
   
   xksp  1 2      0  1  1  fsp    1  1 -1  na
   
   pan   1 1      0  1  1  an
   
   psil   1 1     1  5 -1 q -1 fsp -1 an -1 ol -1 h2o
   
   pol    1 1      0  1  1  ol
   
   xFe    1 1      0  1  1  x
   
   xMg    1 1      1  1 -1  x

   ph2o  1 1       0  1  1  h2o  

% --------------------------------------------------
% ideal mixing activities
   
 q4L     1  2      fac 1 pq 1    
      make  1  qL 4
      
 abL    1  2      fac 1 xab 1
 
 kspL   1  2      fac 1 xksp 1

 anL    1  2      fac 1 pan 1
 
 slL   1  2      fac 1  psil 1
    make   1  silL  8/5 
    delG(mod)  -23   0   0    

 fo2L    1  3      fac 1  pol 1  xMg  5
    make  1  foL 2
    delG(mod)  -10   0   0    
 
 fa2L    1  3      fac 1  pol 1  xFe  5
    make  1  faL 2
    delG(mod)  -9   0   -1.3   

 h2oL   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  
% =================================================================



plc 3  1

verbatim
% =================================================================
% ternary plagioclase (Cbar1 ASF): NCKAS
%
% 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

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


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

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

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



ma  6  1

verbatim
% ====================================================================
% margarite: CNKFMASHO
% 
% 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
%                             A                   M2A                 M2B           T1            
%                             K     Na    Ca      Mg    Fe    Al      Al    Fe3     Si    Al      
%  mut   KAl3Si3O12(OH)2      1     0     0       0     0     1       1     0       1     1       
%  celt  KMgAlSi4O10(OH)2     1     0     0       1     0     0       1     0       2     0       
%  fcelt KFeAlSi4O10(OH)2     1     0     0       0     1     0       1     0       2     0       
%  pat   NaAl3Si3O10(OH)2     0     1     0       0     0     1       1     0       1     1       
%  ma    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(ma)   0.6  
  y(ma)   0.96
  f(ma)   0.001
  n(ma)   0.05
  c(ma)   0.94
% -------------------------------------------------
 
p(mut)      1 1    0  4  -1  c  -1  f  -1  n   1  y
p(celt)     2 1    1  2  -1  x  -1  y
             2    0  1  1  x    0  1  1  y
p(fcelt)    2 1    0  1   1  x
             2    0  1  -1  x    0  1  1  y
p(pat)      1 1    0  1  1  n
p(ma)      1 1    0  1  1  c
p(fmu)     1 1    0  1  1  f
% -------------------------------------------------
asf
	W(mut,celt)        0.00 0.0000  0.200
	W(mut,fcelt)       0.00 0.0000  0.200
	W(mut,pat)        10.12 0.0034  0.353
	W(mut,ma)        34  0  0                 
	W(mut,fmu)        0  0  0
	W(celt,fcelt)      0  0  0
	W(celt,pat)       45  0  0.25
	W(celt,ma)       50  0  0    
	W(celt,fmu)       0  0  0
	W(fcelt,pat)      45  0  0.25
	W(fcelt,ma)      50  0  0      
	W(fcelt,fmu)      0  0  0
	W(pat,ma)        18  0  0    
	W(pat,fmu)       30  0  0 
	W(ma,fmu)       35  0  0
	
	mut            0.63 0.0 0.0
	celt           0.63 0.0 0.0
	fcelt          0.63 0.0 0.0
	pat            0.37 0.0 0.0
	ma            0.63 0.0 0.0
	fmu           0.63 0.0 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
% -------------------------------------------------
 
mut      4    5  xKA 1  xAlM2A 1  xAlM2B 1  xSiT1 1  xAlT1 1  
  check 0  1  0  0  0
    make 1 mu 1
  delG(tran)   1.0  0  0  
  
celt     1    4  xKA 1  xMgM2A 1  xAlM2B 1  xSiT1 2  
  check 0  0  0  0  0 
      make 1 cel 1
  delG(tran)   5  0  0   
  
fcelt    1    4  xKA 1  xFeM2A 1  xAlM2B 1  xSiT1 2  
  check 1  0  0  0  0 
      make 1 fcel 1
  delG(tran)   5  0  0  
   
pat      4    5  xNaA 1  xAlM2A 1  xAlM2B 1  xSiT1 1  xAlT1 1  
  check 0  1  0  1  0 
      make 1 pa 1
  delG(tran)   4  0  0   
  
ma      1    4  xCaA 1  xAlM2A 1  xAlM2B 1  xAlT1 2  
  check 0  1  0  0  1  
  
  
fmu     4    5  xKA 1  xAlM2A 1  xFe3M2B 1  xSiT1 1  xAlT1 1  
  check 0  1  1  0  0  
  make  3   mu 1  gr -1/2  andr 1/2
  delG(make)   25  0  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.
%
% !!!! delG(tran) for mat end-member changed from 6.5 to 5.0 since publication !!!!
%
%
% 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       
%  mat   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(mat)      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,mat)                 35           0         0
W(mu,fmu)                  0           0         0
W(cel,fcel)                0           0         0
W(cel,pa)                 45           0      0.25
W(cel,mat)                50           0         0
W(cel,fmu)                 0           0         0
W(fcel,pa)                45           0      0.25
W(fcel,mat)               50           0         0
W(fcel,fmu)                0           0         0
W(pa,mat)                 15           0         0
W(pa,fmu)                 30           0         0
W(mat,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(mat)             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  
 
mat      1    4  xCaA 1  xAlM2A 1  xAlM2B 1  xAlT1 2  
  check 0  1  0  0  1  
  make  1       ma    1
  delG(tran)        5.0              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
%
% 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 05 March 2011
% 
% 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)              15           0         0
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) -3  0  0
 
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)  -3  0  0 
 
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
% ===========================================================================


opx  6  1

verbatim
% =================================================================
% orthopyroxene: CFMASO
%
% 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
%                    M1                        M2                  T*             
%                    Mg    Fe    Fe3   Al      Mg    Fe    Ca      Al    Si      
% en    Mg2Si2O6     1     0     0     0       1     0     0       0     2       
% fs    Fe2Si2O6     0     1     0     0       0     1     0       0     2       
% fm    MgFeSi2O6    1     0     0     0       0     1     0       0     2   - ordered intermediate  
% mgts  MgAl2SiO6    0     0     0     1       1     0     0       1     1       
% fopx  MgFe2SiO6    0     0     1     0       1     0     0       1     1       
% odi   CaMgSi2O6    1     0     0     0       0     0     1       0     2      
% *use 1/4 entropy of mixing from T-site   
%
% x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2)
% y -> xAlM1
% f -> xFe3M1
% c -> xCaM2
% Q -> 2 xFeM2/(xFeM2 + xMgM2) - 2 x        - order variable
% -------------------------------------------------
verbatim
 
  x(opx)           0.3
  y(opx)           0.1
  f(opx)           0.03
  c(opx)           0.05
  Q(opx)           0.4
% -------------------------------------------------
 
p(en)      3 1    1  5  -1/2  Q  -1  c  -1  f  -1  x  -1  y
             2    0  1  1/2  c    0  1  1  Q
             2    0  1  1  c    0  1  1  x
 
p(fs)      4 1    0  2  -1/2  Q   1  x
             2    0  1  1/2  c    0  1  1  Q
             2    0  1  -1  f    0  1  1  x
             2    0  1  -1  x    0  1  1  y
 
p(fm)      5 1    0  1   1  Q
             2    0  1  -1  c    0  1  1  Q
             2    0  1  -1  c    0  1  1  x
             2    0  1  1  f    0  1  1  x
             2    0  1  1  x    0  1  1  y
 
p(mgts)    1 1    0  1  1  y
 
p(fopx)    1 1    0  1  1  f
 
p(odi)     1 1    0  1  1  c
% -------------------------------------------------
asf
W(en,fs)                   7           0         0
W(en,fm)                   4           0         0
W(en,mgts)                13           0     -0.15
W(en,fopx)                11           0     -0.15
W(en,odi)               32.2           0      0.12
W(fs,fm)                   4           0         0
W(fs,mgts)                13           0     -0.15
W(fs,fopx)              11.6           0     -0.15
W(fs,odi)              25.54           0     0.084
W(fm,mgts)                17           0     -0.15
W(fm,fopx)                15           0     -0.15
W(fm,odi)              22.54           0     0.084
W(mgts,fopx)               1           0         0
W(mgts,odi)             75.4           0     -0.94
W(fopx,odi)             73.4           0     -0.94
 
a(en)                 1         0         0
a(fs)                 1         0         0
a(fm)                 1         0         0
a(mgts)               1         0         0
a(fopx)               1         0         0
a(odi)              1.2         0         0
% -------------------------------------------------
9
 
xMgM1      4 1    1  4  1/2  Q  -1  f  -1  x  -1  y
             2    0  1  -1/2  c    0  1  1  Q
             2    0  1  1  f    0  1  1  x
             2    0  1  1  x    0  1  1  y
 
xFeM1      4 1    0  2  -1/2  Q   1  x
             2    0  1  1/2  c    0  1  1  Q
             2    0  1  -1  f    0  1  1  x
             2    0  1  -1  x    0  1  1  y
 
xFe3M1     1 1    0  1  1  f
 
xAlM1      1 1    0  1  1  y
 
xMgM2      3 1    1  3  -1/2  Q  -1  c  -1  x
             2    0  1  1/2  c    0  1  1  Q
             2    0  1  1  c    0  1  1  x
 
xFeM2      3 1    0  2  1/2  Q   1  x
             2    0  1  -1/2  c    0  1  1  Q
             2    0  1  -1  c    0  1  1  x
 
xCaM2      1 1    0  1  1  c
 
xAlT       1 1    0  2  1/2  f  1/2  y
 
xSiT       1 1    1  2  -1/2  f  -1/2  y
% -------------------------------------------------
 
en      1    3  xMgM1 1  xMgM2 1  xSiT 1/2  
  check 0  0  0  0  0  
 
fs      1    3  xFeM1 1  xFeM2 1  xSiT 1/2  
  check 1  0  0  0  0  
 
fm      1    3  xMgM1 1  xFeM2 1  xSiT 1/2  
  check 1/2  0  0  0  1  
  make  2       en  1/2   fs  1/2
  delG(od)    -6.6  0  0
 
mgts    1.41421 4  xAlM1 1  xMgM2 1  xAlT 1/4  xSiT 1/4  
  check 0  1  0  0  0  
 
fopx    1.41421 4  xFe3M1 1  xMgM2 1  xAlT 1/4  xSiT 1/4  
  check 0  0  1  0  0  
  make  3     andr  1/2   gr -1/2  mgts  1
  delG(make)   2  0  0 
 
odi     1    3  xMgM1 1  xCaM2 1  xSiT 1/2  
  check 0  0  0  1  0  
  make  1       di    1
  delG(tran) -0.1  0.000211  0.005 
% =================================================================


sa  5  1

verbatim
% =================================================================
% sapphirine: FMASO
%
% Wheller, CJ & Powell, R (2014). A new thermodynamic model for
% sapphirine: calculated phase equilibria in K2O-FeO-MgO-Al2O3-
% SiO2-H2O-TiO2-Fe2O3. Journal of Metamorphic Geology, 32, 287-299.
%
% coded by axe attack on 14 August 2013
% 
% E-m   Formula                         Mixing sites
%                       M3                        M456          T             
%                       Mg    Fe    Fe3   Al      Mg    Fe      Si    Al      
% spr4  Mg4Al8Si2O20    1     0     0     0       3     0       1     0       
% spr5  Mg3Al10SiO20    0     0     0     1       3     0       0     1       
% fspm  Fe4Al8Si2O20    0     1     0     0       0     3       1     0       
% spro  Fe3MgAl8Si2O20  1     0     0     0       0     3       1     0    - ordered intermediate   
% ospr  Mg3FeAl9SiO20   0     0     1     0       3     0       0     1       
%
% x -> (xFeM3 + 3 xFeM456)/(xFeM3 + 3 xFeM456 + xMgM3 + 3 xMgM456)
% y -> xAlM3
% f -> xFe3M3
% Q -> 4 (-x + xFeM456)      - order variable
% -------------------------------------------------
verbatim
	
  x(sa)            0.1
  y(sa)            0.3
  f(sa)            0.05
  Q(sa)            0.05 range -1 1
% -------------------------------------------------
 
p(spr4)    1 1    1  4  -1/4  Q  -1  f  -1  x  -1  y
 
p(spr5)    1 1    0  1  1  y
 
p(fspm)    3 1    0  2   1  x  -3/4  Q
             2    0  1  -1  f    0  1  1  x
             2    0  1  -1  x    0  1  1  y
 
p(spro)    3 1    0  1   1  Q
             2    0  1  1  f    0  1  1  x
             2    0  1  1  x    0  1  1  y
 
p(ospr)    1 1    0  1  1  f
% -------------------------------------------------
sf
W(spr4,spr5)              10           0     -0.02
W(spr4,fspm)              16           0         0
W(spr4,spro)              12           0         0
W(spr4,ospr)               8           0     -0.02
W(spr5,fspm)              19           0     -0.02
W(spr5,spro)              22           0     -0.02
W(spr5,ospr)               1           0         0
W(fspm,spro)               4           0         0
W(fspm,ospr)            17.6           0     -0.02
W(spro,ospr)              20           0     -0.02
 
% -------------------------------------------------
8
 
xMgM3      3 1    1  4  -1  f  -1  x  -1  y  3/4  Q
             2    0  1  1  f    0  1  1  x
             2    0  1  1  x    0  1  1  y
 
xFeM3      3 1    0  2   1  x  -3/4  Q
             2    0  1  -1  f    0  1  1  x
             2    0  1  -1  x    0  1  1  y
 
xFe3M3     1 1    0  1  1  f
 
xAlM3      1 1    0  1  1  y
 
xMgM456    1 1    1  2  -1/4  Q  -1  x
 
xFeM456    1 1    0  2  1/4  Q   1  x
 
xSiT       1 1    1  2  -1  f  -1  y
 
xAlT       1 1    0  2   1  f   1  y
% -------------------------------------------------
 
spr4    1    3  xMgM3 1  xMgM456 3  xSiT 1  
  check 0  0  0  0  
 
spr5    1    3  xAlM3 1  xMgM456 3  xAlT 1  
  check 0  1  0  0  
 
fspm    1    3  xFeM3 1  xFeM456 3  xSiT 1  
  check 1  0  0  0  
  make  1     fspr    1
  delG(mod)       -2           0           0
 
spro    1    3  xMgM3 1  xFeM456 3  xSiT 1  
  check 3/4  0  0  1  
  make  2     fspr  3/4 spr4  1/4
  delG(od)       -3.5          0           0
 
ospr    1    3  xFe3M3 1  xMgM456 3  xAlT 1  
  check 0  0  1  0  
  make  3     andr  1/2   gr -1/2  spr5  1
  delG(make)      -16          0           0
% =================================================================



cd  3  1

verbatim
% =================================================================
% cordierite: FMASH
%
% 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
%                          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)                8           0         0
W(crd,hcrd)                0           0         0
W(fcrd,hcrd)               9           0         0
 
% -------------------------------------------------
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  
% =================================================================
 

st  4  1

verbatim
% =================================================================
% staurolite: FMASHTO
%
% 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
%                                    X             Y                         
%                                    Mg    Fe      Al    Fe3   Ti    v       
%  mstm   Mg4Al18Si7.5O44(OH)4       4     0       2     0     0     0       
%  fst    Fe4Al18Si7.5O44(OH)4       0     4       2     0     0     0        
%  msto   Mg4Fe2Al16Si7.5O44(OH)4    4     0       0     2     0     0       
%  mstt   Mg4Ti1.5Al16Si7.5O44(OH)4  4     0       0     0     3/2   1/2    
%
% x -> xFeX/(xFeX + xMgX)
% f -> xFe3Y
% t -> xTiY
% -------------------------------------------------
verbatim

  x(st)            0.88
  f(st)            0.05
  t(st)            0.04
% -------------------------------------------------
 
p(mstm)    1 1    1  3  -1  f  -1  x  -4/3  t
 
p(fst)     1 1    0  1  1  x
 
p(msto)    1 1    0  1  1  f
 
p(mstt)    1 1    0  1  4/3  t
% -------------------------------------------------
sf
W(mstm,fst)               16           0         0
W(mstm,msto)               2           0         0
W(mstm,mstt)              20           0         0
W(fst,msto)               18           0         0
W(fst,mstt)               36           0         0
W(msto,mstt)              30           0         0
 
% -------------------------------------------------
6
 
xMgX       1 1    1  1  -1  x
 
xFeX       1 1    0  1  1  x
 
xAlY       1 1    1  2  -1  f  -4/3  t
 
xFe3Y      1 1    0  1  1  f
 
xTiY       1 1    0  1  1  t
 
xvY        1 1    0  1  1/3  t
% -------------------------------------------------
 
mstm    1    2  xMgX 4  xAlY 2  
  check 0  0  0  
  make  1      mst    1
  DQF  -8  0  0
 
fst     1    2  xFeX 4  xAlY 2  
  check 1  0  0  
 
msto    1    2  xMgX 4  xFe3Y 2  
  check 0  1  0  
  make  3      andr  1   gr   -1   mst  1
  delG(make)   9  0  0
 
mstt    3.0792  3  xMgX 4  xTiY 3/2  xvY 1/2  
  check 0  0  3/4  
  make  3      cor   -1   mst  1   ru  3/2
  delG(make)   13  0  0
% =================================================================


chl  7  1

verbatim
% =================================================================
% chlorite: FMASHO
%
% 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
%                             M1            M23       M4                T2            
%                             Mg  Fe  Al    Mg  Fe    Mg  Fe  Fe3 Al    Si  Al      
% clin    Mg5Al2Si3O10(OH)8   1   0   0     4   0     0   0   0   1     1   1       
% afchl   Mg6Si4O10(OH)8      1   0   0     4   0     1   0   0   0     2   0       
% ames    Mg4Al4Si2O10(OH)8   0   0   1     4   0     0   0   0   1     0   2       
% daph    Fe5Al2Si3O10(OH)8   0   1   0     0   4     0   0   0   1     1   1       
% ochl1   Fe5MgSi4O10(OH)8    1   0   0     0   4     0   1   0   0     2   0    - ordered intermediate   
% ochl4   FeMg5Si4O10(OH)8    0   1   0     4   0     1   0   0   0     2   0    - ordered intermediate       
% f3clin  Mg5AlFeSi3O10(OH)8  1   0   0     4   0     0   0   1   0     1   1       
%
% x -> (xFeM1 + 4 xFeM23 + xFeM4)/(xFeM1 + 4 xFeM23 + xFeM4 + xMgM1 + 4 xMgM23 + xMgM4) 
% y -> (xAlM1 + xAlM4)/2 
% f -> xFe3M4
% QAl -> (xAlM4 - xAlM1)/2                 - order variable
% Q1 -> x - xFeM1/(xFeM1 + xMgM1)          - order variable
% Q4 -> x - xFeM4/(xFeM4 + xMgM4)          - order variable
% -------------------------------------------------
verbatim
 
  x(chl)           0.3
  y(chl)           0.55
  f(chl)           0.02
  QAl(chl)         0.42 range -1 1
  Q1(chl)         -0.18 range -1 1
  Q4(chl)         -0.26 range -1 1
% -------------------------------------------------
 
p(clin)    9 1    0  3  -1/4  Q1  2  QAl  -5/4  Q4
             2    0  1  5/4  f    0  1  1  Q4
             2    0  1  -1/4  Q1    0  1  1  QAl
             2    0  1  5/4  Q4    0  1  1  QAl
             2    0  1  -1  f    0  1  1  x
             2    0  1  -1  QAl    0  1  1  x
             2    0  1  1/4  Q1    0  1  1  y
             2    0  1  5/4  Q4    0  1  1  y
             2    0  1  -1  x    0  1  1  y
 
p(afchl)   9 1    1  6  -1  f  -1  QAl  -1  y  -2  x  5/4  Q1  9/4  Q4
             2    0  1  -9/4  f    0  1  1  Q4
             2    0  1  5/4  Q1    0  1  1  QAl
             2    0  1  -9/4  Q4    0  1  1  QAl
             2    0  1  2  f    0  1  1  x
             2    0  1  1  QAl    0  1  1  x
             2    0  1  -5/4  Q1    0  1  1  y
             2    0  1  -9/4  Q4    0  1  1  y
             2    0  1  3  x    0  1  1  y
 
p(ames)    1 1    0  2  -1  QAl   1  y
 
p(daph)    9 1    0  2  1/4  Q1  5/4  Q4
             2    0  1  -5/4  f    0  1  1  Q4
             2    0  1  1/4  Q1    0  1  1  QAl
             2    0  1  -5/4  Q4    0  1  1  QAl
             2    0  1  1  f    0  1  1  x
             2    0  1  1  QAl    0  1  1  x
             2    0  1  -1/4  Q1    0  1  1  y
             2    0  1  -5/4  Q4    0  1  1  y
             2    0  1  1  x    0  1  1  y
 
p(ochl1)   7 1    0  2  -1  Q4   1  x
             2    0  1  1  f    0  1  1  Q4
             2    0  1  1  Q4    0  1  1  QAl
             2    0  1  -1  f    0  1  1  x
             2    0  1  -1  QAl    0  1  1  x
             2    0  1  1  Q4    0  1  1  y
             2    0  1  -1  x    0  1  1  y
 
p(ochl4)   8 1    0  3   1  x  -5/4  Q1  -5/4  Q4
             2    0  1  5/4  f    0  1  1  Q4
             2    0  1  -5/4  Q1    0  1  1  QAl
             2    0  1  5/4  Q4    0  1  1  QAl
             2    0  1  -1  f    0  1  1  x
             2    0  1  5/4  Q1    0  1  1  y
             2    0  1  5/4  Q4    0  1  1  y
             2    0  1  -2  x    0  1  1  y
 
p(f3clin)   1 1    0  1  1  f
% -------------------------------------------------
sf
W(clin,afchl)             17           0         0
W(clin,ames)              17           0         0
W(clin,daph)              20           0         0
W(clin,ochl1)             30           0         0
W(clin,ochl4)             21           0         0
W(clin,f3clin)             2           0         0
W(afchl,ames)             16           0         0
W(afchl,daph)             37           0         0
W(afchl,ochl1)            20           0         0
W(afchl,ochl4)             4           0         0
W(afchl,f3clin)           15           0         0
W(ames,daph)              30           0         0
W(ames,ochl1)             29           0         0
W(ames,ochl4)             13           0         0
W(ames,f3clin)            19           0         0
W(daph,ochl1)             18           0         0
W(daph,ochl4)             33           0         0
W(daph,f3clin)            22           0         0
W(ochl1,ochl4)            24           0         0
W(ochl1,f3clin)         28.6           0         0
W(ochl4,f3clin)           19           0         0
 
% -------------------------------------------------
11
 
xMgM1      5 1    1  4   1  Q1   1  QAl  -1  x  -1  y
             2    0  1  1  Q1    0  1  1  QAl
             2    0  1  -1  QAl    0  1  1  x
             2    0  1  -1  Q1    0  1  1  y
             2    0  1  1  x    0  1  1  y
 
xFeM1      5 1    0  2  -1  Q1   1  x
             2    0  1  -1  Q1    0  1  1  QAl
             2    0  1  1  QAl    0  1  1  x
             2    0  1  1  Q1    0  1  1  y
             2    0  1  -1  x    0  1  1  y
 
xAlM1      1 1    0  2  -1  QAl   1  y
 
xMgM23     6 1    1  3  -1/4  Q1  -1/4  Q4  -1  x
             2    0  1  1/4  f    0  1  1  Q4
             2    0  1  -1/4  Q1    0  1  1  QAl
             2    0  1  1/4  Q4    0  1  1  QAl
             2    0  1  1/4  Q1    0  1  1  y
             2    0  1  1/4  Q4    0  1  1  y
 
xFeM23     6 1    0  3  1/4  Q1  1/4  Q4   1  x
             2    0  1  -1/4  f    0  1  1  Q4
             2    0  1  1/4  Q1    0  1  1  QAl
             2    0  1  -1/4  Q4    0  1  1  QAl
             2    0  1  -1/4  Q1    0  1  1  y
             2    0  1  -1/4  Q4    0  1  1  y
 
xMgM4      7 1    1  5  -1  f   1  Q4  -1  QAl  -1  x  -1  y
             2    0  1  -1  f    0  1  1  Q4
             2    0  1  -1  Q4    0  1  1  QAl
             2    0  1  1  f    0  1  1  x
             2    0  1  1  QAl    0  1  1  x
             2    0  1  -1  Q4    0  1  1  y
             2    0  1  1  x    0  1  1  y
 
xFeM4      7 1    0  2  -1  Q4   1  x
             2    0  1  1  f    0  1  1  Q4
             2    0  1  1  Q4    0  1  1  QAl
             2    0  1  -1  f    0  1  1  x
             2    0  1  -1  QAl    0  1  1  x
             2    0  1  1  Q4    0  1  1  y
             2    0  1  -1  x    0  1  1  y
 
xFe3M4     1 1    0  1  1  f
 
xAlM4      1 1    0  2   1  QAl   1  y
 
xSiT2      1 1    1  2  -1/2  f  -1  y
 
xAlT2      1 1    0  2  1/2  f   1  y
% -------------------------------------------------
 
clin    4    5  xMgM1 1  xMgM23 4  xAlM4 1  xSiT2 1  xAlT2 1  
  check 0  1/2  0  1/2  0  0  
 
afchl   1    4  xMgM1 1  xMgM23 4  xMgM4 1  xSiT2 2  
  check 0  0  0  0  0  0  
 
ames    1    4  xAlM1 1  xMgM23 4  xAlM4 1  xAlT2 2  
  check 0  1  0  0  0  0  
 
daph    4    5  xFeM1 1  xFeM23 4  xAlM4 1  xSiT2 1  xAlT2 1  
  check 1  1/2  0  1/2  0  0  
 
ochl1   1    4  xMgM1 1  xFeM23 4  xFeM4 1  xSiT2 2  
  check 5/6  0  0  0  5/6  -1/6  
  make  3     afchl  1 clin   -1  daph  1
  delG(od)         3              0           0
 
ochl4   1    4  xFeM1 1  xMgM23 4  xMgM4 1  xSiT2 2  
  check 1/6  0  0  0  -5/6  1/6  
  make  3     afchl  1 clin -1/5 daph  1/5
  delG(od)           2.4              0           0
 
f3clin  4    5  xMgM1 1  xMgM23 4  xFe3M4 1  xSiT2 1  xAlT2 1  
  check 0  0  1  0  0  0  
  make  3     andr  1/2  clin  1   gr -1/2
  delG(make)         2              0           0
% =================================================================


ctd  3  1

verbatim
% =================================================================
% chloritoid: FMASHO
% 
% 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
%                               M1A           M1B           
%                               Al    Fe3     Fe    Mg      
% mctd  MgAl2SiO5(OH)2          1/2   0       0     1       
% fctd  FeAl2SiO5(OH)2          1/2   0       1     0       
% ctdo  MgFe0.5Al1.5SiO5(OH)2   0     1/2     0     1       
%
% x -> xFeM1B/(xFeM1B + xMgM1B)
% f -> xFe3M1A
% -------------------------------------------------
verbatim
 
  x(ctd)           0.88
  f(ctd)           0.02
% -------------------------------------------------
 
p(mctd)    1 1    1  2  -1  f  -1  x
 
p(fctd)    1 1    0  1  1  x
 
p(ctdo)    1 1    0  1  1  f
% -------------------------------------------------
sf
W(mctd,fctd)               4           0         0
W(mctd,ctdo)               1           0         0
W(fctd,ctdo)               5           0         0
 
% -------------------------------------------------
4
 
xAlM1A     1 1    1  1  -1  f
 
xFe3M1A    1 1    0  1  1  f
 
xFeM1B     1 1    0  1  1  x
 
xMgM1B     1 1    1  1  -1  x
% -------------------------------------------------
 
mctd    1    2  xAlM1A 1/2  xMgM1B 1  
  check 0  0  
 
fctd    1    2  xAlM1A 1/2  xFeM1B 1  
  check 1  0  
 
ctdo    1    2  xFe3M1A 1/2  xMgM1B 1  
  check 0  1  
  make  3     andr  1/4   gr -1/4  mctd  1
  delG(make)         13.5              0           0
% ====================================================================


sp 4  1

verbatim
% ====================================================================
% Spinel: FMATO
%
% White, RW, Powell, R & Clarke, GL (2002) The interpretation of reaction textures
% in Fe-rich metapelitic granulites of the Musgrave Block, central Australia:
% constraints from mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-
% SiO2-H2O-TiO2-Fe2O3. Journal of Metamorphic Geology, 20, 41-55.
%
% E-m  Formula   "Mixing sites" (not true sites)
%                M1             M2        
%                Mg    Fe       Al    Fe3   Ti     
% herc FeAl2O4   0     1        2     0     0 
% sp   MgAl2O4   1     0        2     0     0
% mt   Fe3O4     0     1        0     2     0
% usp  Fe2TiO4   0     1        0     0     1
%
% x -> xFe2M1/(xMgM1 + xFe2M1)
% y -> xAlM2/(xAlM2 + xFe3M2 + 2 xTiM2)
% z -> 2 xTiM2/(xAlM2 + xFe3M2 + 2 xTiM2)
% --------------------------------------------------
verbatim

 x(sp)    0.9    
 y(sp)    0.95   
 z(sp)    0.01   

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

  p(herc)  2 1    0  1   1  y
             2   -1  1   1  x    1  1   1  z

  p(sp)    1 2    1  1  -1  x    1  1   1  z

  p(mt)    1 1    1  2  -1  y -1  z

  p(usp)   1 1    0  1   1  z

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

  sf

  W(herc,sp)       0  0  0
  W(herc,mt)    18.5  0  0
  W(herc,usp)     27  0  0
  W(sp,mt)        40  0  0
  W(sp,usp)       30  0  0   
  W(mt,usp)        0  0  0

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

  5     % site fractions

  x(Al)       1 1    0  1  1  y

  x(Fe3)      1 1    1  2 -1  y -1  z

  x(Ti)       1 1    0  1  1  z

  x(Mg)       1 1    1  1 -1  x

  x(Fe2)      1 1    0  1  1  x


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

   herc    1  2    x(Al)  1    x(Fe2)  1

   sp      1  2    x(Al)  1    x(Mg)   1

   mt      1  2    x(Fe3) 1    x(Fe2)  1

   usp     1  2    x(Ti)  1    x(Fe2)  1

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



ilmm  4  1

verbatim
% =================================================================
% ilmenite: FMTO
% 
% 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.
%
% This model may give implausibly high Mg contents, in which
% case the older, Mg-free model ilm would be preferable.
%
% coded by axe attack on 14 August 2013
% 
% E-m   Formula    Mixing sites
%                  A                         B                   
%                  Fe    Ti    Mg    Fe3     Fe    Ti    Fe3     
% oilm  FeTiO3     1     0     0     0       0     1     0     - ordered ilm       
% dilm  FeTiO3     1/2   1/2   0     0       1/2   1/2   0     - disordered ilm       
% dhem  Fe2O3      0     0     0     1       0     0     1     - disordered hem       
% geik  MgTiO3     0     0     1     0       0     1     0       
%
% i -> 1 - xFe3A
% g -> xMgA
% Q -> xFeA - xFeB    - order variable
% -------------------------------------------------
verbatim

  i(ilmm)           0.9
  g(ilmm)           0.02
  Q(ilmm)           0.85
% -------------------------------------------------
 
p(oilm)    1 1    0  1  1  Q
 
p(dilm)    1 1    0  3  -1  g   1  i  -1  Q
 
p(dhem)    1 1    1  1  -1  i
 
p(geik)    1 1    0  1  1  g
% -------------------------------------------------
sf
W(oilm,dilm)            15.6           0         0
W(oilm,dhem)            26.6           0         0
W(oilm,geik)               4           0         0
W(dilm,dhem)              11           0         0
W(dilm,geik)               4           0         0
W(dhem,geik)              36           0         0
 
% -------------------------------------------------
7
 
xFeA       1 1    0  3  -1/2  g  1/2  i  1/2  Q
 
xTiA       1 1    0  3  -1/2  g  1/2  i  -1/2  Q
 
xMgA       1 1    0  1  1  g
 
xFe3A      1 1    1  1  -1  i
 
xFeB       1 1    0  3  -1/2  g  1/2  i  -1/2  Q
 
xTiB       1 1    0  3  1/2  g  1/2  i  1/2  Q
 
xFe3B      1 1    1  1  -1  i
% -------------------------------------------------
 
oilm    1    2  xFeA 1  xTiB 1  
  check 1  0  1  
  make  1  disordered    ilm    1
  delG(od)      -13.6075   0.009426   0    % delG - dH + R Log[4]; dH = 15.6
 
dilm    4    4  xFeA 1/2  xTiA 1/2  xFeB 1/2  xTiB 1/2  
  check 1  0  0  
  make  1   disordered   ilm    1
  delG(od)     1.9928     -0.0021     0    % delG = G(equil,Landau) - G(equil,SF) 
 
dhem    1    2  xFe3A 1  xFe3B 1  
  check 0  0  0  
  make  1  disordered    hem    1
 
geik    1    2  xMgA 1  xTiB 1  
  check 1  1  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  % delG - 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    % delG = G(equil,Landau) - G(equil,SF) 
         check 1 0
                
   dhem      1  2    xFe3A  1  xFe3B  1     
         check 0 0
         make 1 disordered  hem 1

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


mt1 3 1

verbatim
% =============================================================
% Magnetite: FTO
%
% Alternative magnetite: use for SUBSOLIDUS equilibria only! 
% (greenschist->amphibolite grade) 
%
% 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
%                T              M        
%                Fe    Fe3      Fe    Fe3   Ti     
% imt  Fe3O4     0     1        1     1     0
% dmt  Fe3O4     1/3   2/3      2/3   4/3   0
% usp  Fe2TiO4   1     0        1     0     1
%
% x -> 1 - 2 xTiM
% Q -> xFe3T       — O’Neil’s inversion parameter
% =============================================================
verbatim

 x(mt1) 0.9704   % prop "mt"
 Q(mt1) 0.7472   % x(Fe3,tet)

% --------------------------------------------------
% psub = {pi -> 3Q - 2x, pd -> 3x - 3Q, pu -> 1 - x};

 p(imt)  1 1    0  2 -2  x  3  Q

 p(dmt)  1 1    0  2  3  x -3  Q

 p(usp)  1 1    1  1 -1  x

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

sf

 W(imt,dmt)    2.4  0  0
 W(imt,usp)     1  0  0
 W(dmt,usp)    -5  0  0
% --------------------------------------------------
 5

% sfsub = {xFe3oct -> x - Q/2, xFe2oct -> 1/2 + Q/2 - x/2,   xTioct -> 1/2 - 1/2 x,
%          xFe3tet -> Q,       xFe2tet -> 1 - Q};

 xTiM   1 1   1/2   1 -1/2  x
 xFe3M  1 1    0    2   1   x -1/2 Q
 xFeM   1 1   1/2   2 -1/2  x  1/2 Q
 xFe3T  1 1    0    1   1   Q
 xFeT   1 1    1    1  -1   Q
% --------------------------------------------------

% magnetic landau NOT included

imt      4  3    xFe3M  1  xFeM  1  xFe3T  1
    make  1  disordered mt  1
    delG(od)     -1.8595  0.003166 0   % from dmt, - dHid - RT Log[16/27]
    check 1 1                      %      dHid = 3.19

dmt   27/4  4    xFe3M 4/3 xFeM 2/3 xFe3T  2/3 xFeT 1/3
    make  1  disordered  mt  1
    delG(od)  1.3305  -0.0011845  0    % taking off config dqf
    check 1 2/3

usp      4  3    xTiM  1  xFeM  1  xFeT  1
    check 0 0

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


%pure endmembers
ru sill and ky sph ab q H2O
*