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bocklund/Al-Ca-Si-O-demo.ipynb

Created May 29, 2022 20:02
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Piao_Al_Ca_Si_O_S.dat
System Ca-S-Si-Al-O
5 3 0 18 18 19
Ca S Si
Al O
40.07800000 32.06500000 28.08550000
26.98153860 15.99940000
6 1 2 3 4 5 6
6 1 2 3 4 5 6
Slag
SUBG
1.00000
6 6
Al2O3
4 2 0.0 0.0 0.0 2.0 3.0
2327.0100 -1615242.7 1240.3273 -179.36551 0.45961230E-02
0.00000000 -487670.41
2 -68180612. -2.00 -3313.5479 0.50
9999.0000 -1750989.1 1342.1160 -192.46400 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
2.00000 3.00000 0.000000 0.000000 0.000000
SiO2
4 2 0.0 0.0 1.0 0.0 2.0
1995.9900 -915415.79 562.19939 -83.513598 0.00000000
0.00000000 1227680.0
2 -1498.7720 0.50 -46678699. -2.00
9999.0000 -952208.49 564.54913 -85.772000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
1.00000 2.00000 0.000000 0.000000 0.000000
CaO
4 2 1.0 0.0 0.0 0.0 1.0
2845.1599 -571766.65 348.73580 -58.791171 0.00000000
0.00000000 573573.05
2 -535.61610 0.50 -17163136. -2.00
9999.0000 -596946.66 379.18009 -62.760000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
1.00000 1.00000 0.000000 0.000000 0.000000
Al2S3
4 2 0.0 3.0 0.0 2.0 0.0
1369.0000 -468294.46 974.38602 -158.26561 0.00000000
0.00000000 -4492584.0
2 -32000.066 99.00 0.20752693E+09 -2.00
3000.0000 -671755.20 942.01875 -156.90000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
2.00000 3.00000 0.000000 0.000000 0.000000
SiS2
4 1 0.0 2.0 1.0 0.0 0.0
2700.0000 -283896.90 621.87186 -100.00000 0.12450265E-15
-.62626800E-20 0.16078525E-06
1 0.00000000 0.00
1.00000 2.00000 0.000000 0.000000 0.000000
CaS
4 1 1.0 1.0 0.0 0.0 0.0
6000.0000 -483802.23 407.54692 -66.944000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
1.00000 1.00000 0.000000 0.000000 0.000000
3 2
Al Si Ca
O S
3.00000 4.00000 2.00000
1 2 1
2.00000 2.00000
2 2
1 2 3 1 2 3
1 1 1 2 2 2
1 1 4 4 2.0661656 2.0661656 1.3774438 1.3774438
2 2 4 4 2.7548875 2.7548875 1.3774438 1.3774438
3 3 4 4 1.3774438 1.3774438 1.3774438 1.3774438
1 1 5 5 2.0661656 2.0661656 1.3774438 1.3774438
2 2 5 5 2.7548875 2.7548875 1.3774438 1.3774438
3 3 5 5 1.3774438 1.3774438 1.3774438 1.3774438
4
R 2 3 4 5 0 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -7112.8000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
4
R 1 3 4 5 0 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 2 4 4 0 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 4799.8664 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 2 4 4 0 3 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 2 100783.93 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 2 4 4 0 5 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -142067.43 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 2 4 4 0 7 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 78571.060 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 3 4 4 0 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -121163.87 27.195860 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 3 4 4 4 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -353674.30 115.05943 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 2 3 4 4 0 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -158217.42 19.455475 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 2 3 4 4 1 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -37931.997 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 2 3 4 4 5 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -90147.924 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 2 3 4 4 7 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 439890.86 -133.88800 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 2 4 4 0 0 1 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
3 0 -48668.204 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 2 3 4 4 0 0 2 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
1 0 -88144.052 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0
Slag
SUBG
1.00000
6 6
Al2O3
4 2 0.0 0.0 0.0 2.0 3.0
2327.0100 -1615242.7 1240.3273 -179.36551 0.45961230E-02
0.00000000 -487670.41
2 -68180612. -2.00 -3313.5479 0.50
9999.0000 -1750989.1 1342.1160 -192.46400 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
2.00000 3.00000 0.000000 0.000000 0.000000
SiO2
4 2 0.0 0.0 1.0 0.0 2.0
1995.9900 -915415.79 562.19939 -83.513598 0.00000000
0.00000000 1227680.0
2 -1498.7720 0.50 -46678699. -2.00
9999.0000 -952208.49 564.54913 -85.772000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
1.00000 2.00000 0.000000 0.000000 0.000000
CaO
4 2 1.0 0.0 0.0 0.0 1.0
2845.1599 -571766.65 348.73580 -58.791171 0.00000000
0.00000000 573573.05
2 -535.61610 0.50 -17163136. -2.00
9999.0000 -596946.66 379.18009 -62.760000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
1.00000 1.00000 0.000000 0.000000 0.000000
Al2S3
4 2 0.0 3.0 0.0 2.0 0.0
1369.0000 -468294.46 974.38602 -158.26561 0.00000000
0.00000000 -4492584.0
2 -32000.066 99.00 0.20752693E+09 -2.00
3000.0000 -671755.20 942.01875 -156.90000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
2.00000 3.00000 0.000000 0.000000 0.000000
SiS2
4 1 0.0 2.0 1.0 0.0 0.0
2700.0000 -283896.90 621.87186 -100.00000 0.12450265E-15
-.62626800E-20 0.16078525E-06
1 0.00000000 0.00
1.00000 2.00000 0.000000 0.000000 0.000000
CaS
4 1 1.0 1.0 0.0 0.0 0.0
6000.0000 -483802.23 407.54692 -66.944000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
1.00000 1.00000 0.000000 0.000000 0.000000
3 2
Al Si Ca
O S
3.00000 4.00000 2.00000
1 2 1
2.00000 2.00000
2 2
1 2 3 1 2 3
1 1 1 2 2 2
1 1 4 4 2.0661656 2.0661656 1.3774438 1.3774438
2 2 4 4 2.7548875 2.7548875 1.3774438 1.3774438
3 3 4 4 1.3774438 1.3774438 1.3774438 1.3774438
1 1 5 5 2.0661656 2.0661656 1.3774438 1.3774438
2 2 5 5 2.7548875 2.7548875 1.3774438 1.3774438
3 3 5 5 1.3774438 1.3774438 1.3774438 1.3774438
4
R 2 3 4 5 0 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -7112.8000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
4
R 1 3 4 5 0 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 2 4 4 0 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 4799.8664 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 2 4 4 0 3 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 2 100783.93 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 2 4 4 0 5 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -142067.43 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 2 4 4 0 7 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 78571.060 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 3 4 4 0 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -121163.87 27.195860 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 3 4 4 4 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -353674.30 115.05943 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 2 3 4 4 0 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -158217.42 19.455475 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 2 3 4 4 1 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -37931.997 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 2 3 4 4 5 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 -90147.924 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 2 3 4 4 7 0 0 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0 0 439890.86 -133.88800 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 1 2 4 4 0 0 1 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
3 0 -48668.204 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3
Q 2 3 4 4 0 0 2 0
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
0.00000000 0.00 0.00000000 0.00 0.00000000 0.00
1 0 -88144.052 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0
Al2O3_corundum(alpha(s4)
4 2 0.0 0.0 0.0 2.0 3.0
2327.0100 -1703961.4 1099.9582 -155.01888 0.00000000
0.00000000 1930681.5
2 -3313.5479 0.50 -68180608. -2.00
3000.0000 -1869396.3 1392.9998 -192.46400 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
SiO2_quartz(h)(s2)
4 2 0.0 0.0 1.0 0.0 2.0
1995.9900 -933315.35 533.27854 -80.011992 0.00000000
0.00000000 1773342.0
2 -961.10400 0.50 -81928062. -2.00
3000.0000 -964566.44 571.62748 -85.772000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
SiO2_tridymite(h)(s4)
4 2 0.0 0.0 1.0 0.0 2.0
1991.2800 -944111.18 480.75283 -75.372668 0.00000000
0.00000000 2979047.5
1 -.15970769E+09 -2.00
3000.0000 -961947.91 569.44018 -85.772000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
SiO2_cristobalite(h)(s6)
4 2 0.0 0.0 1.0 0.0 2.0
1995.9900 -924997.14 566.99970 -83.513598 0.00000000
0.00000000 1227680.0
2 -1498.7720 0.50 -46678699. -2.00
3000.0000 -961789.83 569.34944 -85.772000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
CaO_lime(s)
4 2 1.0 0.0 0.0 0.0 1.0
2845.1600 -651262.66 376.67656 -58.791171 0.00000000
0.00000000 573572.99
2 -535.61600 0.50 -17163131. -2.00
3500.0000 -676442.67 407.12085 -62.760000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
CaAl2O4_solid(s)
4 2 1.0 0.0 0.0 2.0 4.0
1877.0000 -2336571.1 1603.1206 -227.04000 0.00000000
0.00000000 280400.01
2 -6676.3999 0.50 14256667. -2.00
1878.0000 -2408249.8 1195.6057 -188.34222 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
CaAl4O7_solid(s)
4 2 1.0 0.0 0.0 4.0 7.0
2038.0000 -4097286.1 2253.3641 -337.98000 0.00000000
0.00000000 6056300.0
2 -4088.7999 0.50 -.25176667E+09 -2.00
2039.0000 -4132091.3 1987.9038 -312.59919 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
CaAl12O19_solid(s)
4 2 1.0 0.0 0.0 12.0 19.0
2106.0000 -10888744. 6990.9079 -992.73500 0.00000000
0.00000000 14073900.
2 -21400.121 0.50 -.62450183E+09 -2.00
2107.0000 -11108799. 5694.5445 -870.20895 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
Ca3Al2O6_solid(s)
4 2 3.0 0.0 0.0 2.0 6.0
1814.0000 -3655463.3 2119.2462 -321.58000 0.00000000
0.00000000 2890650.1
2 -5021.6000 0.50 -.11020333E+09 -2.00
1815.0000 -3702859.5 1794.8156 -290.45820 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
CaSiO3_wollastonite(s)
4 2 1.0 0.0 1.0 0.0 3.0
2000.0000 -1664832.9 1013.0608 -149.07266 0.00000000
0.00000000 1829674.0
2 -2761.1799 0.50 -80724904. -2.00
2002.0000 -1719540.3 959.10934 -146.44000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
CaSiO3_ps-wollastoni(s2)
4 2 1.0 0.0 1.0 0.0 3.0
1813.0000 -1667538.6 927.91302 -141.15611 0.00000000
0.00000000 2928797.5
2 -1668.9280 0.50 -.15678916E+09 -2.00
1815.0000 -1709561.5 952.40428 -146.44000 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
Ca2SiO4_gamma(olivine(s)
4 2 2.0 0.0 1.0 0.0 4.0
2500.0000 -2309731.1 1747.5334 -243.66021 0.00000000
0.00000000 0.00000000
2 -5126356.0 -2.00 -8137.6857 0.50
2501.0000 -2411459.6 1307.1380 -202.97375 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
Ca2SiO4_alpha-prime(s2)
4 3 2.0 0.0 1.0 0.0 4.0
1710.0000 -2331645.9 1371.8996 -210.48876 0.00000000
0.00000000 3994699.9
2 -.21624666E+09 -2.00 -2807.6001 0.50
5000.0000 -2246145.9 949.68716 -160.48877 0.00000000
0.00000000 3994699.9
2 -.21624666E+09 -2.00 -2807.6001 0.50
5001.0000 -2292659.8 832.26429 -150.25321 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
Ca2SiO4_alpha(s3)
4 2 2.0 0.0 1.0 0.0 4.0
5000.0000 -2241869.1 947.18611 -160.48877 0.00000000
0.00000000 3994699.9
2 -.21624666E+09 -2.00 -2807.6001 0.50
5001.0000 -2288383.0 829.76323 -150.25321 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
Ca3SiO5_hatrurite(s)
4 2 3.0 0.0 1.0 0.0 5.0
2500.0000 -2902196.9 1229.2180 -209.98832 0.00000000
0.00000000 0.00000000
1 -2018.4116 0.50
2501.0000 -2927427.1 1119.9811 -199.89626 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
Ca3Si2O7_rankinite(s)
4 2 3.0 0.0 2.0 0.0 7.0
5000.0000 -4019610.6 2723.0996 -392.84876 0.00000000
0.00000000 5329997.8
2 -8800.2633 0.50 -.22893152E+09 -2.00
5001.0000 -4170997.2 2360.5948 -361.31972 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
Al2O3_gamma(s) #
4 3 0.0 0.0 0.0 2.0 3.0
1200.0000 -1354204.2 -619.53744 15.733273 -.14974255E-01
0.00000000 -2497634.5
2 28273.406 0.50 -112109.37 99.00
2327.0000 4225305.0 -9185.7772 787.51538 -.32938713E-01
0.00000000 -.13190819E+09
2 267542.91 0.50 -1525527.4 99.00
3000.0000 -1837990.9 1379.9155 -192.46400 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
CaS_solid(s) #
4 3 1.0 1.0 0.0 0.0 0.0
1600.0000 -480855.73 310.84590 -53.598408 -.18538933E-02
0.10228598E-06 -88809.180
1 -2750.1453 99.00
3000.0000 -480758.78 302.12416 -52.537556 -.16827508E-02
0.00000000 0.00000000
1 -2579.3021 99.00
3001.0000 -511395.78 374.35734 -61.774294 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
SiO2_quartz(l)(s) #
4 3 0.0 0.0 1.0 0.0 2.0
373.00000 -935388.52 536.02534 -80.011992 0.00000000
0.00000000 1773342.0
2 -961.10400 0.50 -81928062. -2.00
848.02000 -935486.56 537.07570 -80.011992 -.42200109E-02
0.75354502E-05 1773342.0
3 -.50458705E-08 4.00 -961.10400 0.50 -81928062. -2.00
850.00000 -876151.35 -104.03379 -.41840000E-01 0.00000000
0.00000000 0.00000000
1 0.00000000 0.00
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