| comments are indicated by the | character. 
 | check for warnings at the end of the header section.

Saxena & Eriksson 2015 Fe-S                               |<= data base title

begin_standard_variables |<= name (<9 characters), reference value, tolerance
P(bar)      1.00   0.1E-3
T(K)      298.15   0.1E-4
Y(CO2)      0.00   0.1E-6
mu(C1)      0.00   0.1E-2
mu(C2)      0.00   0.1E-2
end_standard_variables

tolerance  -.1E-2  |<= DTOL for unconstrained minimization, energy units

begin_components |<= name (<5 characters), molar weight (g)
S       32.065
Fe      55.8445
end_components

| TAGS FOR EOS 17 PARAMETERS:
|
| coeffts in G below 1st transition:
| c1	const
| c2	T
| c3	T ln(T)
| c4	T^(-1)
| c5	T^(-2)
| c6	T^(-3)
| c7	T^(-9)
| c8	T^2
| c9	T^3
| c10	T^4
| c11	T^7
| G0 	T^(1/2)	unintuitively
| S0 	ln(T)
|
| Parameters for P > 1 bar eos
| b1	gamma0
| b2	a.p.f.u.
| b3	theta0
| b4	b0
| b5	delta0
| b6	b1
| b7	delta1
| b8	Bo
| b9	Bpo
| V0	reference vol
|
| magnetic terms:
| Tc	Curie temp
| B	magnetic moment
| p 	structure factor
|
| coeffts in G above 1st transition:
| t4		const
| t5		T
| t6		T ln(T)
| t7		T^(-1)
| t8		T^(-2)
| t9		T^(-3)
| t10		T^(-9)
| t11		T^2
| t12		T^3
| t13		T^(1/2)
| t14		ln(T)

the following "end" card marks the end of the header section of the data file        


!!! WARNINGS !!!
Herewith, the "warnings at the end of the header section."

1) This file is intended to contain thermodynamic data for the end-members in 
   Saxena & Eriksson (2015) "Thermodynamics of Fe-S at ultra-high pressure."
                            CALPHAD 51, 202-205.
   The parameters in the supplementary materials of this paper don't appear
   to correctly calculate the illustrated 21 GPa section.
   What follows are end-member thermo models taken from a file (green2.dat) 
   sent by S. Saxena to E.C.R. Green, Apr 2018, apparently containing data 
   from the FactSage database, with the exception of end-member FeLiq, which 
   is taken from the Supplementary Table to Saxena & Eriksson (2015). Using
   the parameters for the liquid mixing model from the Supplementary Table 
   to Saxena & Eriksson (2015), hard-wired in Perplex, this gives a close 
   approximation to the figures of S & E (2015).         
   Where end-member parameters differ between the green2.dat file and the
   Supplementary Table to Saxena & Eriksson (2015), the S & E (2015)
   values are also provided below, as comments below the green2.dat values.                                          
   
2) The equation of state, "Brosh's EoS (FactSage variant)", is taken from
   Brosh et al (2007): "Application of CALPHAD to high pressures."
		       CALPHAD 31, 173-185,
   but in the quasi-harmonic terms the factor n, the number of atoms, 
   is omitted, as used in FactSage for the Saxena & Eriksson (2015) paper
   (personal communication from S. Saxena to E.C.R. Green, confirmed by 
   E.C.R. Green's comparative calcs).

3) The FeS2 (pyrite) end-member from both the green2.dat and 
   Supplementary Table sources are much too stable at 21 GPa, and have
   been commented out below.
                                                                                                                                         
end 

FeFCC    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to >6000 K
Fe(1)
V0 = 0.6826
c1 = -236.7 c2 = 132.416 c3 = -24.6643 c4 = 77359. c8 = -0.375752d-2 c9 = -5.8927d-8
b1 = 2. b2 = 1 b3 = 250. b4 = 1. b5 = 4. b6 = 3. b7 = 10. b8 = 140d4 b9 = 8.
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 1811 t4 = -27097.4 t5 = 300.2526 t6 = -46. t10 = 2.78854d31
transition = 2 type = 6 t1 = 6000 t4 = -27097.1 t5 = 300.2522 t6 = -45.99996 t10 = 0
end

FeBCC    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to >6000 K
Fe(1)
V0 = 0.705
c1 = 1225.7 c2 = 124.134 c3 = -23.5143 c4 = 77359. c8 = -0.439752d-2 c9 = -5.8927d-8
b1 = 1.55 b2 = 1 b3 = 300. b4 = 1. b5 = 6. b6 = 3. b7 = 15. b8 = 170d4 b9 = 6.2
Tc = 1043. B = 2.22 p = 0.4
transition = 1 type = 6 t1 = 1811 t4 = -25383.6 t5 = 299.3126 t6 = -46. t10 = 2.29603d31
transition = 2 type = 6 t1 = 6000 t4 = -25383.4 t5 = 299.3122 t6 = -45.99997 t10 = 0
end

FeHCP    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to >6000 K
Fe(1)
V0 = 0.6677
c1 = -2480.08 c2 = 136.725 c3 = -24.6643 c4 = 77359. c8 = -0.375752d-2 c9 = -5.8927d-8
b1 = 2.85 b2 = 1 b3 = 250. b4 = 0.7 b5 = 6. b6 = 2.49614 b7 = 10. b8 = 170d4 b9 = 5.5
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 1811 t4 = -29340.8 t5 = 304.5616 t6 = -46. t10 = 2.78854d31
transition = 2 type = 6 t1 = 6000 t4 = -29340.5 t5 = 304.5612 t6 = -45.99996 t10 = 0
end

| FeS2Pyr    EoS = 17 | Brosh's EoS. G(T) valid to 6000 K
| Fe(1)S(2)
| V0 = 2.394
| c1 = -196856.5 c2 = 440.9555 c3 = -72.387 c4 = 571395. c8 = -0.442505d-2 c9 = -0.01216667d-8
| b1 = 2. b2 = 3 b3 = 250. b4 = 1. b5 = 5. b6 = 3. b7 = 10. b8 = 165d4 b9 = 8.
| Tc = 0 B = 0 p = 0
| transition = 1 type = 6 t1 = 1350 t4 = -203229. t5 = 521.6222 t6 = -83.7089 t10 = 0
| end
|| SE15 Suppl Mat alternative:
|| b1 = 1. b2 = 3 b3 = 250. b4 = 1. b5 = 5. b6 = 3.3 b7 = 10. b8 = 146.5d4 b9 = 4.9

FeSIV    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to >1463 K
Fe(1)S(1)
V0 = 1.7164
S0 = 67440.97 c1 = -321352.9 c2 = -3074.963 c3 = 457.8445 c4 = 0 c8 = -47.30249d-2 c9 = 0d-8
b1 = 1.2469 b2 = 2 b3 = 400. b4 = 1. b5 = 5. b6 = 0.206928 b7 = 9.84537 b8 = 68d4 b9 = 6.
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 411 t4 = -120904. t5 = 421.5758 t6 = -72.358 t10 = 0
transition = 2 type = 6 t1 = 598 t4 = 2396750. t5 = -12849.53 t6 = 1265.19 t7 = -31830243. t10 = 0 t11 = -11.58786d-2 t13 = 236787.1 t14 = -843219.9
transition = 3 type = 6 t1 = 1463 t4 = -133225. t5 = 452.3216 t6 = -74.91082 t10 = 0
end
| SE15 Suppl Mat alternative:
| S0 = 67440.97 c1 = -321352.9 c2 = -3072.591 c3 = 457.8445 c4 = 0 c8 = -47.30249d-2 c9 = 0d-8
| transition = 1 type = 6 t1 = 411 t4 = -120904. t5 = 423.9479 t6 = -72.358 t10 = 0
| transition = 2 type = 6 t1 = 598 t4 = 2396750. t5 = -12847.16 t6 = 1265.19 t7 = -31830243. t10 = 0 t11 = -11.58786d-2 t13 = 236787.1 t14 = -843219.9
| transition = 3 type = 6 t1 = 1463 t4 = -133225. t5 = 454.6937 t6 = -74.91082 t10 = 0

FeSIIIs4    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to 3000 K
Fe(1)S(1)
V0 = 1.7178
c1 = -115880. c2 = 42.02258 c3 = 7.9487 c4 = 0 c8 = -21.655d-2 c9 = 0d-8
b1 = 2.85 b2 = 2 b3 = 400. b4 = 0.7 b5 = 6. b6 = 5.5 b7 = 10. b8 = 120d4 b9 = 4.
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 411 t4 = -111662. t5 = 416.6534 t6 = -70.79 t10 = 0
transition = 2 type = 6 t1 = 598 t4 = -78086.8 t5 = 93.67378 t6 = -26.28511 t7 = -3498782. t10 = 0 t11 = -1.325791d-2 t12 = 0.108396d-8
transition = 3 type = 6 t1 = 1463 t4 = -108945. t5 = 364.9689 t6 = -63.5 t10 = 0
end
| SE15 Suppl Mat alternative:
| V0 = 1.751

Fe3S    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to 6000 K
Fe(3)S(1)
V0 = 2.837
c1 = -80848.7 c2 = 524.1852 c3 = -96. c4 = 571395. c8 = -0.442505d-2 c9 = -0.01216667d-8
b1 = 1.02295 b2 = 4 b3 = 400. b4 = 1. b5 = 6. b6 = 7. b7 = 8. b8 = 150d4 b9 = 4.
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 1350 t4 = -86786.9 t5 = 602.2098 t6 = -107. t10 = 0
end
| SE15 Suppl Mat alternative:
| c1 = -77848.7 c2 = 521.8121 c3 = -96. c4 = 571395. c8 = -0.442505d-2 c9 = -0.01216667d-8
| b1 = 4.74 b2 = 4 b3 = 400. b4 = 1. b5 = 2.8 b6 = 9.92 b7 = 4.0845 b8 = 150.012d4 b9 = 3.6714
| transition = 1 type = 6 t1 = 1350 t4 = -83786.9 t5 = 599.8367 t6 = -107. t10 = 0

Fe3S2    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to 6000 K
Fe(3)S(2)
V0 = 2.91
c1 = -62504.3 c2 = 682.7782 c3 = -120. c4 = 571395. c8 = -0.442505d-2 c9 = -0.01216667d-8
b1 = 2. b2 = 5 b3 = 400. b4 = 1. b5 = 6. b6 = 2. b7 = 8. b8 = 220d4 b9 = 6.
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 1350 t4 = -69792.5 t5 = 769.0107 t6 = -132. t10 = 0
end
| SE15 Suppl Mat alternative:
| V0 = 3.2848
| c1 = 4995.699 c2 = 652.7782 c3 = -120. c4 = 571395. c8 = -0.442505d-2 c9 = -0.01216667d-8
| b1 = 1. b2 = 5 b3 = 400. b4 = 1. b5 = 1. b6 = 1. b7 = 2. b8 = 300d4 b9 = 6.
| transition = 1 type = 6 t1 = 1350 t4 = -2292.54 t5 = 739.0107 t6 = -132. t10 = 0

SOrtho    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to >1300 K
S(1)
V0 = 1.176
c1 = -5228.956 c2 = 55.41776 c3 = -11.007 c4 = 0 c8 = -2.6529d-2 c9 = 775.4333d-8
b1 = 1.5 b2 = 1 b3 = 300. b4 = 1. b5 = 4. b6 = 2. b7 = 10. b8 = 35.1139d4 b9 = 8.05185
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 368 t4 = -6513.77 t5 = 94.69293 t6 = -17.94184 t7 = 39910. t10 = 0 t11 = -1.089513d-2 t12 = 140.256d-8
transition = 2 type = 6 t1 = 1300 t4 = -12478.1 t5 = 188.3098 t6 = -32. t10 = 0
end
| SE15 Suppl Mat alternative:
| V0 = 1.1116
| b1 = 2.59742 b2 = 1 b3 = 349.302 b4 = 1.18152 b5 = 1.6 b6 = 1.843 b7 = 10.4752 b8 = 30.133d4 b9 = 7.84995

SMono    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to >1300 K
S(1)
V0 = 1.546
c1 = -5701.485 c2 = 89.00077 c3 = -17.318 c4 = 0 c8 = -1.01215d-2 c9 = 0d-8
b1 = 1. b2 = 1 b3 = 400. b4 = 1. b5 = 7. b6 = 6. b7 = 10. b8 = 14.5d4 b9 = 7.
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 388 t4 = -7435.89 t5 = 114.5126 t6 = -21.10944 t7 = 120740. t10 = 0 t11 = -0.8604142d-2 t12 = 111.808d-8
transition = 2 type = 6 t1 = 1300 t4 = -11779.7 t5 = 186.7162 t6 = -32. t10 = 0
end

SLiq    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to 6000 K
S(1)
V0 = 1.2414
c1 = -4001.549 c2 = 77.90568 c3 = -15.504 c4 = -113945. c8 = -1.8629d-2 c9 = -24.942d-8
b1 = 1.8 b2 = 1 b3 = 225. b4 = 1. b5 = 5. b6 = 9.57 b7 = 1. b8 = 51.2961d4 b9 = 4.5
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 388 t4 = -5285183. t5 = 118449.6 t6 = -19762.4 t7 = 264673500. t10 = 0 t11 = 3279.275d-2 t12 = -1022142.d-8
transition = 2 type = 6 t1 = 428 t4 = -8174995. t5 = 319914.1 t6 = -57607.3 t10 = 0 t11 = 13530.45d-2 t12 = -5299733.d-8
transition = 3 type = 6 t1 = 432 t4 = -219409. t5 = 7758.856 t6 = -1371.85 t10 = 0 t11 = 284.5035d-2 t12 = -101380.d-8
transition = 4 type = 6 t1 = 453 t4 = 92539.9 t5 = -1336.35 t6 = 202.958 t7 = -8202200. t10 = 0 t11 = -25.31915d-2 t12 = 5188.35d-8
transition = 5 type = 6 t1 = 717 t4 = -6889.98 t5 = 176.3708 t6 = -32. t10 = 0
end

FeLiq    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to 6000 K
Fe(1)
V0 = 0.74602
c1 = 13265.87 c2 = 117.5756 c3 = -23.5143 c4 = 77359. c8 = -0.439752d-2 c9 = -5.8927d-8 c11 = -0.3675155d-20
b1 = 2. b2 = 1 b3 = 250. b4 = 1. b5 = 6. b6 = 5.10624 b7 = 4. b8 = 165d4 b9 = 4.4729
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 1811 t4 = -10838.8 t5 = 291.302 t6 = -46. t10 = 0
end

SVa    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to 1400 K
S(1)
V0 = 1.8298
c1 = 134820.4 c2 = 55.41776 c3 = -11.007 c4 = 0 c8 = -2.6529d-2 c9 = 775.4333d-8
b1 = 1. b2 = 1 b3 = 400. b4 = 1. b5 = 9.8 b6 = 9. b7 = 2.59531 b8 = 102.47d4 b9 = 4.
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 368 t4 = 133536. t5 = 94.69292 t6 = -17.94184 t7 = 39910. t10 = 0 t11 = -1.089513d-2 t12 = 140.256d-8
transition = 2 type = 6 t1 = 1300 t4 = 127571. t5 = 188.3098 t6 = -32. t10 = 0
end
| SE15 Suppl Mat alternative: omit transition 2.

APyrr    EoS = 17 | Brosh's EoS (FactSage variant). G(T) valid to >1400 K
Fe(1)S(1)
V0 = 1.9419
c1 = -622939.2 c2 = 14046.71 c3 = -2437.135 c4 = 20561935. c8 = 495.0964d-2 c9 = -192793.7d-8
b1 = 1. b2 = 2 b3 = 400. b4 = 1. b5 = 6. b6 = 7. b7 = 8. b8 = 109.707d4 b9 = 6.
Tc = 0 B = 0 p = 0
transition = 1 type = 6 t1 = 420 t4 = -123965. t5 = 494.9827 t6 = -83.00001 t10 = 0
transition = 2 type = 6 t1 = 440 t4 = -162720. t5 = 1961.106 t6 = -344.055 t7 = 6935. t10 = 0 t11 = 56.5371d-2 t12 = -19555.1d-8
transition = 3 type = 6 t1 = 589 t4 = -297247. t5 = 2653.157 t6 = -375.1709 t10 = 0
transition = 4 type = 6 t1 = 590 t4 = -94767.6 t5 = 160.6056 t6 = -36.401 t7 = -1870495. t10 = 0 t11 = -1.182085d-2 t12 = 92.2642d-8
transition = 5 type = 6 t1 = 1200 t4 = -101121. t5 = 234.253 t6 = -47.203 t7 = -1241345. t10 = 0 t11 = -0.414255d-2 t12 = -6.10217d-8
transition = 6 type = 6 t1 = 1400 t4 = -113457. t5 = 334.9133 t6 = -60.78643 t10 = 0
end
| SE15 Suppl Mat alternative: omit transition 6.