#
 ====================================================================
 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 are now named plc, pli, for
     consistency among files; users can use samecoding
     script to rename preferred one as pl.
 - 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: - added new feldspar x-eos pl4tr, or k4tr with 
            alternative compositional variables, from HGP 2021 

 phases: liq fl pl4tr k4tr pli plc ol ksp mu bi g ep cd opx cpx spn hb ilm
 ====================================================================
#
#
 =================================================================
 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

 --------------------------------------------------
#

 starting guesses
  wo(L) = 0.20000
  sl(L) = 0.20000
  fo(L) = 0.10000
  fa(L) = 0.10000
  jd(L) = 0.050000
  hm(L) = 0.0010000
  ek(L) = 0.0010000
  ti(L) = 0.0010000
  kj(L) = 0.0010000
  yct(L) = 0.0010000  order variable
  h2o(L) = 0.0010000

 site fractions
   pq = 1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4 yct (4 - 3ek - 3fa - 3fo - 3hm - 3jd - 3kj - 3sl - 3ti - 3wo - 3h2o)
   psl = sl + 3/4 yct sl + (-yct)
   pwo = wo + 3/4 yct wo + (-yct)
   pjd = jd + 3/4 yct jd
   phm = hm + 3/4 yct hm
   pek = ek + 3/4 yct ek
   pti = ti + 3/4 yct ti
   pkj = kj + 3/4 yct kj
   pct = yct
   pol = fo + fa + 3/4 yct (fo + fa)
   sumT = 1 - h2o + (-3/4 yct) h2o
   mgM = 4fo
   feM = 4fa
   CaM = wo
   AlM = sl
   sumM = 4fo + 4fa + sl + wo
   xh = h2o
   xv = 1 - h2o

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

 ideal mixing activities
  q4L = xv^2 sumT^-1 pq
  sl1L = xv^2 sumT^-1 psl AlM sumM^-1
  wo1L = xv^2 sumT^-1 pwo CaM sumM^-1
  fo2L = xv^2 sumT^-1 pol mgM^4 sumM^-4
  fa2L = xv^2 sumT^-1 pol feM^4 sumM^-4
  jdL = xv^2 sumT^-1 pjd
  hmL = xv^2 sumT^-1 phm
  ekL = xv^2 sumT^-1 pek
  tiL = xv^2 sumT^-1 pti
  kjL = xv^2 sumT^-1 pkj
  ctL = xv^2 sumT^-1 pct
  h2o1L = xh^2

 non-ideality by van laar
  W(q4L,sl1L) = 9.5 - 0.1 P
  W(q4L,wo1L) = -10.3
  W(q4L,fo2L) = -26.5 - 3.12 P
  W(q4L,fa2L) = -12 - 0.55 P
  W(q4L,jdL) = -15.1 - 0.13 P
  W(q4L,hmL) = 20
  W(q4L,ekL) = 0
  W(q4L,tiL) = 24.6
  W(q4L,kjL) = -17.8 - 0.05 P
  W(q4L,ctL) = -14.6
  W(q4L,h2o1L) = 17.8 - 0.61 P
  W(sl1L,wo1L) = -26.5 + 0.85 P
  W(sl1L,fo2L) = 2.2
  W(sl1L,fa2L) = 2.5
  W(sl1L,jdL) = 16.8
  W(sl1L,hmL) = -5
  W(sl1L,ekL) = 0
  W(sl1L,tiL) = 15.2 - 0.04 P
  W(sl1L,kjL) = 7
  W(sl1L,ctL) = 4
  W(sl1L,h2o1L) = 23.7 - 0.94 P
  W(wo1L,fo2L) = 25.5 + 0.11 P
  W(wo1L,fa2L) = 14
  W(wo1L,jdL) = -1.2
  W(wo1L,hmL) = 0
  W(wo1L,ekL) = 0
  W(wo1L,tiL) = 18
  W(wo1L,kjL) = -1.1
  W(wo1L,ctL) = 9.5
  W(wo1L,h2o1L) = 40.3 - 0.86 P
  W(fo2L,fa2L) = 18
  W(fo2L,jdL) = 1.5
  W(fo2L,hmL) = 0
  W(fo2L,ekL) = 0
  W(fo2L,tiL) = 7.5
  W(fo2L,kjL) = 3
  W(fo2L,ctL) = -5.6
  W(fo2L,h2o1L) = 9.4 - 1.58 P
  W(fa2L,jdL) = 7.5 - 0.05 P
  W(fa2L,hmL) = -30
  W(fa2L,ekL) = 0
  W(fa2L,tiL) = 6.7
  W(fa2L,kjL) = 10
  W(fa2L,ctL) = -6.5
  W(fa2L,h2o1L) = 9.2 - 1.58 P
  W(jdL,hmL) = 10
  W(jdL,ekL) = 0
  W(jdL,tiL) = 16.5 + 0.14 P
  W(jdL,kjL) = -5.9
  W(jdL,ctL) = 7.6
  W(jdL,h2o1L) = -8.3 - 0.06 P
  W(hmL,ekL) = 0
  W(hmL,tiL) = 0
  W(hmL,kjL) = 10
  W(hmL,ctL) = 0
  W(hmL,h2o1L) = 60 - 0.66 P
  W(ekL,tiL) = 0
  W(ekL,kjL) = 0
  W(ekL,ctL) = 0
  W(ekL,h2o1L) = 30 - 0.66 P
  W(tiL,kjL) = 9
  W(tiL,ctL) = 0
  W(tiL,h2o1L) = 30 - 0.6 P
  W(kjL,ctL) = -5.6
  W(kjL,h2o1L) = -0.1 + 0.22 P
  W(ctL,h2o1L) = 17.3 + 0.05 P

  v(q4L) = 100
  v(sl1L) = 120
  v(wo1L) = 140
  v(fo2L) = 240
  v(fa2L) = 100
  v(jdL) = 120
  v(hmL) = 100
  v(ekL) = 100
  v(tiL) = 100
  v(kjL) = 100
  v(ctL) = 100
  v(h2o1L) = 100

 "make" end-members
  q4L = 4 qL + 0.22 - 0.059 P  (mod)
  sl1L = silL + 6.2 - 0.318 P  (mod)
  wo1L = woL - 0.45 - 0.114 P  (mod)
  fo2L = 2 foL + 8.67 - 0.131 P  (mod)
  fa2L = 2 faL + 13.7 - 0.055 P  (mod)
  jdL = abL - qL + 12.19 - 0.089 P  (make)
  hmL = 1/2 hemL + 3.3 - 0.032 P  (mod)
  ekL = 1/2 eskL + 24.85 + 0.245 P  (mod)
  tiL = ruL + 5.58 - 0.489 P  (mod)
  kjL = kspL - qL + 11.98 - 0.21 P  (make)
  ctL = woL + silL - qL - 108.3 + 0.055 T + 0.053 P  (make)
  h2o1L = h2oL + 3.2 - 0.0039 T + 0.00087 P  (mod)

#
 =================================================================
 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

 --------------------------------------------------
#

 starting guesses
  wo(fl) = 0.0020000
  sl(fl) = 0.0020000
  fo(fl) = 0.0020000
  fa(fl) = 0.0020000
  jd(fl) = 0.0020000
  hm(fl) = 0.0010000
  ek(fl) = 0.0010000
  ti(fl) = 0.0010000
  kj(fl) = 0.0020000
  h2o(fl) = 0.95000

 site fractions
   pq = 1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o
   psl = sl
   pwo = wo
   pfo = fo
   pfa = fa
   pjd = jd
   phm = hm
   pek = ek
   pti = ti
   pkj = kj
   ph2o = h2o
   fac = 1 - h2o

 proportions
   qfL = 1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o
   slfL = sl
   wofL = wo
   fofL = fo
   fafL = fa
   jdfL = jd
   hmfL = hm
   ekfL = ek
   tifL = ti
   kjfL = kj
   H2O = h2o

 ideal mixing activities
  qfL = fac pq
  slfL = fac psl
  wofL = fac pwo
  fofL = fac pfo
  fafL = fac pfa
  jdfL = fac pjd
  hmfL = fac phm
  ekfL = fac pek
  tifL = fac pti
  kjfL = fac pkj
  H2O = ph2o^2

 non-ideality by symmetric formalism
  W(qfL,slfL) = 0
  W(qfL,wofL) = 0
  W(qfL,fofL) = 0
  W(qfL,fafL) = 0
  W(qfL,jdfL) = 0
  W(qfL,hmfL) = 0
  W(qfL,ekfL) = 0
  W(qfL,tifL) = 0
  W(qfL,kjfL) = 0
  W(qfL,H2O) = 59 - 0.82 P
  W(slfL,wofL) = 0
  W(slfL,fofL) = 0
  W(slfL,fafL) = 0
  W(slfL,jdfL) = 0
  W(slfL,hmfL) = 0
  W(slfL,ekfL) = 0
  W(slfL,tifL) = 0
  W(slfL,kjfL) = 0
  W(slfL,H2O) = 57.6 - 0.8 P
  W(wofL,fofL) = 0
  W(wofL,fafL) = 0
  W(wofL,jdfL) = 0
  W(wofL,hmfL) = 0
  W(wofL,ekfL) = 0
  W(wofL,tifL) = 0
  W(wofL,kjfL) = 0
  W(wofL,H2O) = 72.2 - 0.67 P
  W(fofL,fafL) = 0
  W(fofL,jdfL) = 0
  W(fofL,hmfL) = 0
  W(fofL,ekfL) = 0
  W(fofL,tifL) = 0
  W(fofL,kjfL) = 0
  W(fofL,H2O) = 71.7 - 1.1 P
  W(fafL,jdfL) = 0
  W(fafL,hmfL) = 0
  W(fafL,ekfL) = 0
  W(fafL,tifL) = 0
  W(fafL,kjfL) = 0
  W(fafL,H2O) = 71.7 - 1.1 P
  W(jdfL,hmfL) = 0
  W(jdfL,ekfL) = 0
  W(jdfL,tifL) = 0
  W(jdfL,kjfL) = 0
  W(jdfL,H2O) = 57 - 0.79 P
  W(hmfL,ekfL) = 0
  W(hmfL,tifL) = 0
  W(hmfL,kjfL) = 0
  W(hmfL,H2O) = 73 - 0.66 P
  W(ekfL,tifL) = 0
  W(ekfL,kjfL) = 0
  W(ekfL,H2O) = 73 - 0.66 P
  W(tifL,kjfL) = 0
  W(tifL,H2O) = 75 - 0.67 P
  W(kjfL,H2O) = 44.9 - 1.19 P

 "make" end-members
  qfL = 4 qL + 2.1 - 0.051 P  (make)
  slfL = silL + 6.72 - 0.313 P  (make)
  wofL = woL + 0.22 - 0.12 P  (make)
  fofL = 2 foL + 8.59 - 0.136 P  (make)
  fafL = 2 faL + 13.56 - 0.052 P  (make)
  jdfL = abL - qL + 12.32 - 0.099 P  (make)
  hmfL = 1/2 hemL + 4.05 - 0.077 P  (make)
  ekfL = 1/2 eskL + 24.75 + 0.245 P  (make)
  tifL = ruL + 5.6 - 0.489 P  (make)
  kjfL = kspL - qL + 12.88 - 0.227 P  (make)


#
 =================================================================
 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
 -------------------------------------------------
#

 starting guesses
  ca(pl4tr) = 0.30000
  k(pl4tr) = 0.020000

 site fractions
   xNaA = 1 - ca - k
   xCaA = ca
   xKA = k
   xAlTB = 1/4 + 1/4 ca
   xSiTB = 3/4 - 1/4 ca

 proportions
   ab = 1 - k - ca
   an = ca
   san = k

 ideal mixing activities
  ab = 1.7548 xNaA xAlTB^(1/4) xSiTB^(3/4)
  an = 2xCaA xAlTB^(1/2) xSiTB^(1/2)
  san = 1.7548 xKA xAlTB^(1/4) xSiTB^(3/4)

 non-ideality by van laar
  W(ab,an) = 14.6 - 0.00935 T - 0.04 P
  W(ab,san) = 24.1 - 0.00957 T + 0.338 P
  W(an,san) = 48.5 - 0.13 P

  v(ab) = 0.674
  v(an) = 0.55
  v(san) = 1

#
 =================================================================
 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
 -------------------------------------------------
#

 starting guesses
  na(k4tr) = 0.40000
  ca(k4tr) = 0.0010000

 site fractions
   xNaA = na
   xCaA = ca
   xKA = 1 - na - ca
   xAlTB = 1/4 + 1/4 ca
   xSiTB = 3/4 - 1/4 ca

 proportions
   ab = na
   an = ca
   san = 1 - na - ca

 ideal mixing activities
  ab = 1.7548 xNaA xAlTB^(1/4) xSiTB^(3/4)
  an = 2xCaA xAlTB^(1/2) xSiTB^(1/2)
  san = 1.7548 xKA xAlTB^(1/4) xSiTB^(3/4)

 non-ideality by van laar
  W(ab,an) = 14.6 - 0.00935 T - 0.04 P
  W(ab,san) = 24.1 - 0.00957 T + 0.338 P
  W(an,san) = 48.5 - 0.13 P

  v(ab) = 0.674
  v(an) = 0.55
  v(san) = 1



#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  ca(pli) = 0.80000
  k(pli) = 0.030000

 site fractions
   xK = k
   xNa = 1 - k - ca
   xCa = ca

 proportions
   abhI = 1 - k - ca
   an = ca
   san = k

 ideal mixing activities
  abhI = xNa
  an = xCa
  san = xK

 non-ideality by van laar
  W(abhI,an) = 15
  W(abhI,san) = 25.1 - 0.0108 T + 0.338 P
  W(an,san) = 40

  v(abhI) = 0.643
  v(an) = 1
  v(san) = 1

 "make" end-members
  abhI = abh + 0.57 - 0.00412 T  (tran)

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  ca(plc) = 0.20000
  k(plc) = 0.030000

 site fractions
   x(K) = k
   x(Na) = 1 - k - ca
   x(Ca) = ca

 proportions
   abh = 1 - k - ca
   anC = ca
   san = k

 ideal mixing activities
  abh = x(Na)
  anC = x(Ca)
  san = x(K)

 non-ideality by van laar
  W(abh,anC) = 3.1
  W(abh,san) = 25.1 - 0.0108 T + 0.338 P
  W(anC,san) = 40

  v(abh) = 0.643
  v(anC) = 1
  v(san) = 1

 "make" end-members
  anC = e-an + 7.03 - 0.00466 T  (tran)

#
 =================================================================
 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

 --------------------------------------------------
#

 starting guesses
  x(ol) = 0.10000
  c(ol) = 0.0020000
  Q(ol) = 0.010000  order variable

 site fractions
   xMgM1 = 1 + Q - x
   xFeM1 = -Q + x
   xMgM2 = 1 - c - Q - x + c x
   xFeM2 = Q + x + (-c) x
   xCaM2 = c

 proportions
   mont = c
   fa = -Q + x
   fo = 1 - c - Q - x + c x
   cfm = 2Q + (-c) x

 ideal mixing activities
  mont = xMgM1 xCaM2
  fa = xFeM1 xFeM2
  fo = xMgM1 xMgM2
  cfm = xMgM1 xFeM2

 non-ideality by symmetric formalism
  W(mont,fa) = 24
  W(mont,fo) = 38
  W(mont,cfm) = 24
  W(fa,fo) = 9
  W(fa,cfm) = 4.5
  W(fo,cfm) = 4.5

 "make" end-members
  cfm = 1/2 fa + 1/2 fo

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  na(ksp) = 0.10000
  ca(ksp) = 0.0040000

 site fractions
   xK = 1 - ca - na
   xNa = na
   xCa = ca

 proportions
   san = 1 - ca - na
   abh = na
   anC = ca

 ideal mixing activities
  san = xK
  abh = xNa
  anC = xCa

 non-ideality by van laar
  W(san,abh) = 25.1 - 0.0108 T + 0.338 P
  W(san,anC) = 40
  W(abh,anC) = 3.1

  v(san) = 1
  v(abh) = 0.643
  v(anC) = 1

 "make" end-members
  anC = e-an + 7.03 - 0.00466 T  (tran)

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  x(mu) = 0.25000
  y(mu) = 0.60000
  f(mu) = 0.17000
  n(mu) = 0.060000
  c(mu) = 0.0040000

 site fractions
   xKA = 1 - c - n
   xNaA = n
   xCaA = c
   xMgM2A = 1 - x - y + x y
   xFeM2A = x + (-x) y
   xAlM2A = y
   xAlM2B = 1 - f
   xFe3M2B = f
   xSiT1 = 1 - 1/2 c - 1/2 y
   xAlT1 = 1/2 c + 1/2 y

 proportions
   mu = -c - f - n + y
   cel = 1 - x - y + x y
   fcel = x + (-x) y
   pa = n
   mam = c
   fmu = f

 ideal mixing activities
  mu = 4xKA xAlM2A xAlM2B xSiT1 xAlT1
  cel = xKA xMgM2A xAlM2B xSiT1^2
  fcel = xKA xFeM2A xAlM2B xSiT1^2
  pa = 4xNaA xAlM2A xAlM2B xSiT1 xAlT1
  mam = xCaA xAlM2A xAlM2B xAlT1^2
  fmu = 4xKA xAlM2A xFe3M2B xSiT1 xAlT1

 non-ideality by van laar
  W(mu,cel) = 0 + 0.2 P
  W(mu,fcel) = 0 + 0.2 P
  W(mu,pa) = 10.12 + 0.0034 T + 0.353 P
  W(mu,mam) = 35
  W(mu,fmu) = 0
  W(cel,fcel) = 0
  W(cel,pa) = 45 + 0.25 P
  W(cel,mam) = 50
  W(cel,fmu) = 0
  W(fcel,pa) = 45 + 0.25 P
  W(fcel,mam) = 50
  W(fcel,fmu) = 0
  W(pa,mam) = 15
  W(pa,fmu) = 30
  W(mam,fmu) = 35

  v(mu) = 0.63
  v(cel) = 0.63
  v(fcel) = 0.63
  v(pa) = 0.37
  v(mam) = 0.63
  v(fmu) = 0.63

 "make" end-members
  mam = ma + 6.5  (mod)
  fmu = 1/2 andr - 1/2 gr + mu + 25  (make)

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  x(bi) = 0.35000
  y(bi) = 0.25000
  f(bi) = 0.040000
  t(bi) = 0.17000
  Q(bi) = 0.25000  order variable

 site fractions
   xMgM3 = 1 - f - t - x - y - 2/3 Q + f x + t x + x y
   xFeM3 = x + 2/3 Q + (-f) x + (-t) x + (-x) y
   xFe3M3 = f
   xTiM3 = t
   xAlM3 = y
   xMgM12 = 1 + 1/3 Q - x
   xFeM12 = -1/3 Q + x
   xSiT = 1/2 - 1/2 f - 1/2 y
   xAlT = 1/2 + 1/2 f + 1/2 y
   xOHV = 1 - t
   xOV = t

 proportions
   phl = 1 - f - t - x - y - 2/3 Q + f x + t x + x y
   annm = -1/3 Q + x
   obi = Q + (-f) x + (-t) x + (-x) y
   east = y
   tbi = t
   fbi = f

 ideal mixing activities
  phl = 4xMgM3 xMgM12^2 xSiT xAlT xOHV^2
  annm = 4xFeM3 xFeM12^2 xSiT xAlT xOHV^2
  obi = 4xFeM3 xMgM12^2 xSiT xAlT xOHV^2
  east = xAlM3 xMgM12^2 xAlT^2 xOHV^2
  tbi = 4xTiM3 xMgM12^2 xSiT xAlT xOV^2
  fbi = xFe3M3 xMgM12^2 xAlT^2 xOHV^2

 non-ideality by symmetric formalism
  W(phl,annm) = 12
  W(phl,obi) = 4
  W(phl,east) = 10
  W(phl,tbi) = 30
  W(phl,fbi) = 8
  W(annm,obi) = 8
  W(annm,east) = 5
  W(annm,tbi) = 32
  W(annm,fbi) = 13.6
  W(obi,east) = 7
  W(obi,tbi) = 24
  W(obi,fbi) = 5.6
  W(east,tbi) = 40
  W(east,fbi) = 1
  W(tbi,fbi) = 40

 "make" end-members
  annm = ann - 6  (mod)
  obi = 1/3 ann + 2/3 phl - 6  (od)
  tbi = - br + phl + ru + 55  (make)
  fbi = 1/2 andr + east - 1/2 gr - 3  (make)

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  x(g) = 0.30000
  c(g) = 0.20000
  f(g) = 0.010000
  cr(g) = 0.010000
  t(g) = 0.0010000

 site fractions
   xMgM1 = 1 - c - x + c x
   xFeM1 = x + (-c) x
   xCaM1 = c
   xAlM2 = 1 - cr - f - 2t
   xCrM2 = cr
   xFe3M2 = f
   xMgM2 = t
   xTiM2 = t

 proportions
   py = 1 - c - cr - x - 4t + c x
   alm = x + (-c) x
   gr = c - f
   andr = f
   knom = cr
   tig = 4t

 ideal mixing activities
  py = xMgM1^3 xAlM2^2
  alm = xFeM1^3 xAlM2^2
  gr = xCaM1^3 xAlM2^2
  andr = xCaM1^3 xFe3M2^2
  knom = xMgM1^3 xCrM2^2
  tig = 8xMgM1^3 xAlM2 xMgM2^(1/2) xTiM2^(1/2)

 non-ideality by van laar
  W(py,alm) = 4 + 0.1 P
  W(py,gr) = 45.4 - 0.01 T + 0.04 P
  W(py,andr) = 107 - 0.01 T - 0.036 P
  W(py,knom) = 2
  W(py,tig) = 0
  W(alm,gr) = 17 - 0.01 T + 0.1 P
  W(alm,andr) = 65 - 0.01 T + 0.039 P
  W(alm,knom) = 6 + 0.01 P
  W(alm,tig) = 0
  W(gr,andr) = 2
  W(gr,knom) = 1 - 0.01 T + 0.18 P
  W(gr,tig) = 0
  W(andr,knom) = 63 - 0.01 T + 0.1 P
  W(andr,tig) = 0
  W(knom,tig) = 0

  v(py) = 1
  v(alm) = 1
  v(gr) = 2.5
  v(andr) = 2.5
  v(knom) = 1
  v(tig) = 1

 "make" end-members
  knom = knor + 18.2  (mod)
  tig = py + 1/2 per + 1/2 ru - 1/2 cor + 46.7 - 0.0173 T  (make)

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  f(ep) = 0.10000
  Q(ep) = 0.20000  range 0 <> 0.5  order variable

 site fractions
   xFeM1 = f - Q
   xAlM1 = 1 - f + Q
   xFeM3 = f + Q
   xAlM3 = 1 - f - Q

 proportions
   cz = 1 - f - Q
   ep = 2Q
   fep = f - Q

 ideal mixing activities
  cz = xAlM1 xAlM3
  ep = xAlM1 xFeM3
  fep = xFeM1 xFeM3

 non-ideality by symmetric formalism
  W(cz,ep) = 1
  W(cz,fep) = 3
  W(ep,fep) = 1

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  x(cd) = 0.30000
  h(cd) = 0.70000

 site fractions
   xFeX = x
   xMgX = 1 - x
   xH2OH = h
   xvH = 1 - h

 proportions
   crd = 1 - h - x
   fcrd = x
   hcrd = h

 ideal mixing activities
  crd = xMgX^2 xvH
  fcrd = xFeX^2 xvH
  hcrd = xMgX^2 xH2OH

 non-ideality by symmetric formalism
  W(crd,fcrd) = 6
  W(crd,hcrd) = 0
  W(fcrd,hcrd) = 0

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  x(opx) = 0.050000
  y(opx) = 0.0060000  range 0 <> 2
  c(opx) = 0.025000
  Q(opx) = 0.032000  range -1 <> 1  order variable
  f(opx) = 0.0010000
  t(opx) = 0.0010000
  cr(opx) = 0.0010000
  j(opx) = 0.0010000

 site fractions
   xMgM1 = 1 - j - Q + t - x - y + j Q + (-Q) t + j x + (-t) x + Q y + x y
   xFeM1 = Q + x + (-j) Q + Q t + (-j) x + t x + (-Q) y + (-x) y
   xAlM1 = -cr - f + j + y - 2t
   xFe3M1 = f
   xCrM1 = cr
   xTiM1 = t
   xMgM2 = 1 - c - j + Q - x + (-j) Q + Q t + c x + j x + (-Q) y
   xFeM2 = -Q + x + j Q + (-Q) t + (-c) x + (-j) x + Q y
   xCaM2 = c
   xNaM2 = j
   xSiT = 1 - 1/2 y
   xAlT = 1/2 y

 proportions
   en = 1 - c - j + Q - x - y + (-j) Q + Q t + c x + j x + (-Q) y
   fs = Q + x + (-j) Q + Q t + (-j) x + t x + (-Q) y + (-x) y
   fm = -2Q + 2j Q + (-2Q) t + (-c) x + (-t) x + 2Q y + x y
   odi = c
   mgts = -cr - f + y - 2t
   cren = cr
   obuf = 2t
   mess = f
   ojd = j

 ideal mixing activities
  en = xMgM1 xMgM2 xSiT^(1/2)
  fs = xFeM1 xFeM2 xSiT^(1/2)
  fm = xMgM1 xFeM2 xSiT^(1/2)
  odi = xMgM1 xCaM2 xSiT^(1/2)
  mgts = 1.4142 xAlM1 xMgM2 xSiT^(1/4) xAlT^(1/4)
  cren = 1.4142 xCrM1 xMgM2 xSiT^(1/4) xAlT^(1/4)
  obuf = 2.8284 xMgM1^(1/2) xTiM1^(1/2) xMgM2 xSiT^(1/4) xAlT^(1/4)
  mess = 1.4142 xFe3M1 xMgM2 xSiT^(1/4) xAlT^(1/4)
  ojd = xAlM1 xNaM2 xSiT^(1/2)

 non-ideality by van laar
  W(en,fs) = 7
  W(en,fm) = 4
  W(en,odi) = 29.4
  W(en,mgts) = 12.5 - 0.04 P
  W(en,cren) = 8
  W(en,obuf) = 6
  W(en,mess) = 8
  W(en,ojd) = 35
  W(fs,fm) = 4
  W(fs,odi) = 21.5 + 0.08 P
  W(fs,mgts) = 11 - 0.15 P
  W(fs,cren) = 10
  W(fs,obuf) = 7
  W(fs,mess) = 10
  W(fs,ojd) = 35
  W(fm,odi) = 18 + 0.08 P
  W(fm,mgts) = 15 - 0.15 P
  W(fm,cren) = 12
  W(fm,obuf) = 8
  W(fm,mess) = 12
  W(fm,ojd) = 35
  W(odi,mgts) = 75.5 - 0.84 P
  W(odi,cren) = 20
  W(odi,obuf) = 40
  W(odi,mess) = 20
  W(odi,ojd) = 35
  W(mgts,cren) = 2
  W(mgts,obuf) = 10
  W(mgts,mess) = 2
  W(mgts,ojd) = 7
  W(cren,obuf) = 6
  W(cren,mess) = 2
  W(cren,ojd) = -11
  W(obuf,mess) = 6
  W(obuf,ojd) = 20
  W(mess,ojd) = -11

  v(en) = 1
  v(fs) = 1
  v(fm) = 1
  v(odi) = 1.2
  v(mgts) = 1
  v(cren) = 1
  v(obuf) = 1
  v(mess) = 1
  v(ojd) = 1.2

 "make" end-members
  fm = 1/2 en + 1/2 fs - 6.6  (od)
  odi = di + 2.8 + 0.005 P  (tran)
  cren = mgts + kos - jd - 25.9 + 0.0155 T + 0.05 P  (make)
  obuf = mgts + 1/2 per + 1/2 ru - 1/2 cor - 5 - 0.0051 T - 0.0061 P  (make)
  mess = mgts + acm - jd + 4.8 - 0.089 P  (make)
  ojd = jd + 18.8  (tran)

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  x(cpx) = 0.075000
  y(cpx) = 0.11200  range 0 <> 2
  o(cpx) = 0.050000
  n(cpx) = 0.11000
  Q(cpx) = -0.00050000  range -1 <> 1  order variable
  f(cpx) = 0.0010000
  cr(cpx) = 0.0010000
  t(cpx) = 0.0010000
  k(cpx) = 0.0010000

 site fractions
   xMgM1 = 1 - k - n - Q + t - x - y + k Q + n Q + (-Q) t + k x + n x + (-t) x + Q y + x y
   xFeM1 = Q + x + (-k) Q + (-n) Q + Q t + (-k) x + (-n) x + t x + (-Q) y + (-x) y
   xAlM1 = -cr - f + k + n + y - 2t
   xFe3M1 = f
   xCrM1 = cr
   xTiM1 = t
   xMgM2 = o + Q + (-k) Q + (-n) Q + Q t + (-o) x + (-Q) y
   xFeM2 = -Q + k Q + n Q + (-Q) t + o x + Q y
   xCaM2 = 1 - k - n - o
   xNaM2 = n
   xKM2 = k
   xSiT = 1 - 1/2 y
   xAlT = 1/2 y

 proportions
   di = 1 - k - n - o - y
   cfs = Q + x + (-k) Q + (-n) Q + Q t + (-k) x + (-n) x + t x + (-Q) y + (-x) y
   cats = -cr - f + y - 2t
   crdi = cr
   cess = f
   cbuf = 2t
   jd = n
   cen = o + Q + (-k) Q + (-n) Q + Q t + (-o) x + (-Q) y
   cfm = -x - 2Q + 2k Q + 2n Q + (-2Q) t + k x + n x + o x + (-t) x + 2Q y + x y
   kjd = k

 ideal mixing activities
  di = xMgM1 xCaM2 xSiT^(1/2)
  cfs = xFeM1 xFeM2 xSiT^(1/2)
  cats = 1.4142 xAlM1 xCaM2 xSiT^(1/4) xAlT^(1/4)
  crdi = 1.4142 xCrM1 xCaM2 xSiT^(1/4) xAlT^(1/4)
  cess = 1.4142 xFe3M1 xCaM2 xSiT^(1/4) xAlT^(1/4)
  cbuf = 2.8284 xMgM1^(1/2) xTiM1^(1/2) xCaM2 xSiT^(1/4) xAlT^(1/4)
  jd = xAlM1 xNaM2 xSiT^(1/2)
  cen = xMgM1 xMgM2 xSiT^(1/2)
  cfm = xMgM1 xFeM2 xSiT^(1/2)
  kjd = xAlM1 xKM2 xSiT^(1/2)

 non-ideality by van laar
  W(di,cfs) = 25.8
  W(di,cats) = 13 - 0.06 P
  W(di,crdi) = 8
  W(di,cess) = 8
  W(di,cbuf) = 8
  W(di,jd) = 26
  W(di,cen) = 29.8
  W(di,cfm) = 20.6
  W(di,kjd) = 26
  W(cfs,cats) = 25 - 0.1 P
  W(cfs,crdi) = 38.3
  W(cfs,cess) = 43.3
  W(cfs,cbuf) = 24
  W(cfs,jd) = 24
  W(cfs,cen) = 2.3
  W(cfs,cfm) = 3.5
  W(cfs,kjd) = 24
  W(cats,crdi) = 2
  W(cats,cess) = 2
  W(cats,cbuf) = 6
  W(cats,jd) = 6
  W(cats,cen) = 45.2 - 0.35 P
  W(cats,cfm) = 27 - 0.1 P
  W(cats,kjd) = 6
  W(crdi,cess) = 2
  W(crdi,cbuf) = 6
  W(crdi,jd) = 3
  W(crdi,cen) = 52.3
  W(crdi,cfm) = 40.3
  W(crdi,kjd) = 3
  W(cess,cbuf) = 6
  W(cess,jd) = 3
  W(cess,cen) = 57.3
  W(cess,cfm) = 45.3
  W(cess,kjd) = 3
  W(cbuf,jd) = 16
  W(cbuf,cen) = 24
  W(cbuf,cfm) = 22
  W(cbuf,kjd) = 16
  W(jd,cen) = 40
  W(jd,cfm) = 40
  W(jd,kjd) = 28
  W(cen,cfm) = 4
  W(cen,kjd) = 40
  W(cfm,kjd) = 40

  v(di) = 1.2
  v(cfs) = 1
  v(cats) = 1.9
  v(crdi) = 1.9
  v(cess) = 1.9
  v(cbuf) = 1.9
  v(jd) = 1.2
  v(cen) = 1
  v(cfm) = 1
  v(kjd) = 1.2

 "make" end-members
  cfs = fs + 2.1 - 0.002 T + 0.045 P  (tran)
  crdi = d-cats + kos - jd - 4.9  (make)
  cess = d-cats + acm - jd - 3.45  (make)
  cbuf = d-cats + 1/2 per + 1/2 ru - 1/2 cor - 16.2 - 0.0012 T - 0.005 P  (make)
  cen = en + 3.5 - 0.002 T + 0.048 P  (tran)
  cfm = 1/2 en + 1/2 fs - 1.6 - 0.002 T + 0.0465 P  (od)
  kjd = jd - abh + e-san + 11.7 + 0.6 P  (make)

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  x(spn) = 0.10000
  y(spn) = 0.050000
  c(spn) = 0.050000
  t(spn) = 0.050000
  Q1(spn) = 0.20000  order variable
  Q2(spn) = 0.20000  order variable
  Q3(spn) = 0.20000  order variable

 site fractions
   xMgT = 1/3 + 1/3 t - 1/3 x + 2/3 Q1 + (-1/3 t) x
   xFeT = 1/3 x + 2/3 Q2 + 1/3 t x
   xAlT = 2/3 - 1/3 t - 2/3 Q1 - 2/3 Q2 - 2/3 Q3 - 2/3 y + 2/3 c y + 2/3 t y
   xFe3T = 2/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y
   xMgM = 1/3 - 1/3 Q1 + 1/3 t - 1/3 x + (-1/3 t) x
   xFeM = -1/3 Q2 + 1/3 x + 1/3 t x
   xAlM = 2/3 + 1/3 Q1 + 1/3 Q2 + 1/3 Q3 - c - 2/3 y - 5/6 t + 2/3 c y + 2/3 t y
   xFe3M = -1/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y
   xCrM = c
   xTiM = 1/2 t

 proportions
   nsp = 1/3 - 1/3 x - c + 2/3 Q1 - 2/3 t + (-1/3 t) x
   isp = 2/3 - 1/3 t - 2/3 Q1 - 2/3 x + (-2/3 t) x
   nhc = 1/3 x - 1/3 y + 2/3 Q2 + 2/3 Q3 + 1/3 t x + 1/3 c y + 1/3 t y
   ihc = -2/3 Q2 - 2/3 Q3 + 2/3 x - 2/3 y + 2/3 t x + 2/3 c y + 2/3 t y
   nmt = 1/3 y - 2/3 Q3 + (-1/3 c) y + (-1/3 t) y
   imt = 2/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y
   pcr = c
   qndm = t

 ideal mixing activities
  nsp = xMgT xAlM
  isp = 2xAlT xMgM^(1/2) xAlM^(1/2)
  nhc = xFeT xAlM
  ihc = 2xAlT xFeM^(1/2) xAlM^(1/2)
  nmt = xFeT xFe3M
  imt = 2xFe3T xFeM^(1/2) xFe3M^(1/2)
  pcr = xMgT xCrM
  qndm = 2xMgT xMgM^(1/2) xTiM^(1/2)

 non-ideality by symmetric formalism
  W(nsp,isp) = -8.2
  W(nsp,nhc) = 3.5
  W(nsp,ihc) = -13
  W(nsp,nmt) = 43.2
  W(nsp,imt) = 49.1
  W(nsp,pcr) = -5
  W(nsp,qndm) = 22.5
  W(isp,nhc) = 4.4
  W(isp,ihc) = -6
  W(isp,nmt) = 36.8
  W(isp,imt) = 20
  W(isp,pcr) = 14
  W(isp,qndm) = 21.5
  W(nhc,ihc) = -8.2
  W(nhc,nmt) = 18.1
  W(nhc,imt) = 49
  W(nhc,pcr) = -19
  W(nhc,qndm) = 35.1
  W(ihc,nmt) = -4
  W(ihc,imt) = 7.6
  W(ihc,pcr) = -11
  W(ihc,qndm) = 9
  W(nmt,imt) = 18.1
  W(nmt,pcr) = 11.9
  W(nmt,qndm) = 62.2
  W(imt,pcr) = -6.4
  W(imt,qndm) = 24.3
  W(pcr,qndm) = 60

 "make" end-members
  nsp = o-sp
  isp = o-sp + 23.6 - 0.005763 T  (od)
  nhc = o-herc
  ihc = o-herc + 23.6 - 0.005763 T  (od)
  nmt = e-mt + 0 + 0.005763 T  (od)
  imt = e-mt + 0.3  (od)
  pcr = picr
  qndm = qnd - 30  (mod)

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  x(hb) = 0.57500
  y(hb) = 0.65000
  z(hb) = 0.35000
  a(hb) = 0.40000
  k(hb) = 0.10000
  c(hb) = 0.65000
  f(hb) = 0.10000
  t(hb) = 0.10000
  Q1(hb) = 0.027600  range -1 <> 1  order variable
  Q2(hb) = 0.27500  range -1 <> 1  order variable

 site fractions
   xvA = 1 - a
   xNaA = a + (-a) k
   xKA = a k
   xMgM13 = 1 + Q1 - x
   xFeM13 = -Q1 + x
   xMgM2 = 1 - f + Q2 - t - x - y + (-f) Q2 + (-Q2) t + f x + t x + (-Q2) y + x y
   xFeM2 = -Q2 + x + f Q2 + Q2 t + (-f) x + (-t) x + Q2 y + (-x) y
   xAlM2 = y
   xFe3M2 = f
   xTiM2 = t
   xCaM4 = c
   xMgM4 = 1 - c - Q2 - x - z - 3/2 Q1 + f Q2 + Q2 t + c x + Q2 y + x z
   xFeM4 = Q2 + x + 3/2 Q1 + (-f) Q2 + (-Q2) t + (-c) x + (-Q2) y + (-x) z
   xNaM4 = z
   xSiT1 = 1 - 1/2 f - 1/2 t - 1/2 y + 1/2 z - 1/4 a
   xAlT1 = 1/2 f + 1/2 t + 1/2 y - 1/2 z + 1/4 a
   xOHV = 1 - t
   xOV = t

 proportions
   tr = -1/2 a + c - f - t - y + z
   tsm = -1/2 a + f + y - z
   prgm = a + (-a) k
   glm = -f + z
   cumm = 1 - c - Q2 - x - z - 3/2 Q1 + f Q2 + Q2 t + c x + Q2 y + x z
   grnm = x - 2Q2 - 5/2 Q1 + 2f Q2 + 2Q2 t + c x + (-f) x + (-t) x + 2Q2 y + (-x) y + x z
   a = Q2 + 5/2 Q1 + (-f) Q2 + (-Q2) t + (-c) x + (-Q2) y + (-x) z
   b = 2Q2 + 3/2 Q1 + (-2f) Q2 + (-2Q2) t + (-c) x + f x + t x + (-2Q2) y + x y + (-x) z
   mrb = f
   kprg = a k
   tts = t

 ideal mixing activities
  tr = xvA xMgM13^3 xMgM2^2 xCaM4^2 xSiT1 xOHV^2
  tsm = 2xvA xMgM13^3 xAlM2^2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOHV^2
  prgm = 8xNaA xMgM13^3 xMgM2 xAlM2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOHV^2
  glm = xvA xMgM13^3 xAlM2^2 xNaM4^2 xSiT1 xOHV^2
  cumm = xvA xMgM13^3 xMgM2^2 xMgM4^2 xSiT1 xOHV^2
  grnm = xvA xFeM13^3 xFeM2^2 xFeM4^2 xSiT1 xOHV^2
  a = xvA xMgM13^3 xFeM2^2 xFeM4^2 xSiT1 xOHV^2
  b = xvA xFeM13^3 xMgM2^2 xFeM4^2 xSiT1 xOHV^2
  mrb = xvA xMgM13^3 xFe3M2^2 xNaM4^2 xSiT1 xOHV^2
  kprg = 8xKA xMgM13^3 xMgM2 xAlM2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOHV^2
  tts = 2xvA xMgM13^3 xTiM2^2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOV^2

 non-ideality by van laar
  W(tr,tsm) = 20
  W(tr,prgm) = 25
  W(tr,glm) = 65
  W(tr,cumm) = 45
  W(tr,grnm) = 75
  W(tr,a) = 57
  W(tr,b) = 63
  W(tr,mrb) = 52
  W(tr,kprg) = 30
  W(tr,tts) = 85
  W(tsm,prgm) = -40
  W(tsm,glm) = 25
  W(tsm,cumm) = 70
  W(tsm,grnm) = 80
  W(tsm,a) = 70
  W(tsm,b) = 72.5
  W(tsm,mrb) = 20
  W(tsm,kprg) = -40
  W(tsm,tts) = 35
  W(prgm,glm) = 50
  W(prgm,cumm) = 90
  W(prgm,grnm) = 106.7
  W(prgm,a) = 94.8
  W(prgm,b) = 94.8
  W(prgm,mrb) = 40
  W(prgm,kprg) = 8
  W(prgm,tts) = 15
  W(glm,cumm) = 100
  W(glm,grnm) = 113.5
  W(glm,a) = 100
  W(glm,b) = 111.2
  W(glm,mrb) = 0
  W(glm,kprg) = 54
  W(glm,tts) = 75
  W(cumm,grnm) = 33
  W(cumm,a) = 18
  W(cumm,b) = 23
  W(cumm,mrb) = 80
  W(cumm,kprg) = 87
  W(cumm,tts) = 100
  W(grnm,a) = 12
  W(grnm,b) = 8
  W(grnm,mrb) = 91
  W(grnm,kprg) = 96
  W(grnm,tts) = 65
  W(a,b) = 20
  W(a,mrb) = 80
  W(a,kprg) = 94
  W(a,tts) = 95
  W(b,mrb) = 90
  W(b,kprg) = 94
  W(b,tts) = 95
  W(mrb,kprg) = 50
  W(mrb,tts) = 50
  W(kprg,tts) = 35

  v(tr) = 1
  v(tsm) = 1.5
  v(prgm) = 1.7
  v(glm) = 0.8
  v(cumm) = 1
  v(grnm) = 1
  v(a) = 1
  v(b) = 1
  v(mrb) = 0.8
  v(kprg) = 1.7
  v(tts) = 1.5

 "make" end-members
  tsm = ts + 10  (mod)
  prgm = parg - 10  (mod)
  glm = gl - 3  (mod)
  grnm = grun - 3  (mod)
  a = 3/7 cumm + 4/7 grun - 11.2  (od)
  b = 2/7 cumm + 5/7 grun - 13.8  (od)
  mrb = gl - gr + andr
  kprg = mu - pa + parg - 7.06 + 0.02 T  (make)
  tts = - 2 dsp + 2 ru + ts + 95  (make)

#
 =================================================================
 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
 --------------------------------------------------
#

 starting guesses
  x(ilm) = 0.80000
  Q(ilm) = 0.55000  range -0.99 <> 0.99  order variable

 site fractions
   xFe2A = 1/2 x + 1/2 Q
   xTiA = 1/2 x - 1/2 Q
   xFe3A = 1 - x
   xFe2B = 1/2 x - 1/2 Q
   xTiB = 1/2 x + 1/2 Q
   xFe3B = 1 - x

 proportions
   oilm = Q
   dilm = x - Q
   dhem = 1 - x

 ideal mixing activities
  oilm = xFe2A xTiB
  dilm = 4xFe2A^(1/2) xTiA^(1/2) xFe2B^(1/2) xTiB^(1/2)
  dhem = xFe3A xFe3B

 non-ideality by symmetric formalism
  W(oilm,dilm) = 15.6
  W(oilm,dhem) = 26.6
  W(dilm,dhem) = 11

 "make" end-members
  oilm = d-ilm - 13.6075 + 0.009426 T  (od)
  dilm = d-ilm + 1.9928 - 0.0021 T  (od)
  dhem = d-hem

