mirror of https://github.com/phonopy/phonopy.git
1523 lines
41 KiB
Plaintext
1523 lines
41 KiB
Plaintext
# Thermal properties / unit cell (natom)
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unit:
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temperature: K
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free_energy: kJ/mol
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entropy: J/K/mol
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heat_capacity: J/K/mol
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natom: 4
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volume: 52.0555787437
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num_modes: 96000
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num_integrated_modes: 96000
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zero_point_energy: 9.1083411
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high_T_entropy: 417.9997992
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 9.1083411
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 9.1083411
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- temperature: 10.0000000
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free_energy: 9.1081472
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entropy: 0.0810189
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heat_capacity: 0.2595946
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energy: 9.1089574
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- temperature: 20.0000000
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free_energy: 9.1044225
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entropy: 0.8959044
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heat_capacity: 3.3139025
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energy: 9.1223405
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- temperature: 30.0000000
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free_energy: 9.0830617
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entropy: 3.8089859
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heat_capacity: 12.6632632
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energy: 9.1973313
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- temperature: 40.0000000
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free_energy: 9.0198679
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entropy: 9.1959721
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heat_capacity: 25.6455747
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energy: 9.3877068
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- temperature: 50.0000000
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free_energy: 8.8933373
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entropy: 16.3244311
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heat_capacity: 38.5043137
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energy: 9.7095588
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- temperature: 60.0000000
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free_energy: 8.6904093
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entropy: 24.3534022
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heat_capacity: 49.5543005
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energy: 10.1516134
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- temperature: 70.0000000
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free_energy: 8.4052705
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entropy: 32.6902091
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heat_capacity: 58.5022397
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energy: 10.6935851
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- temperature: 80.0000000
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free_energy: 8.0367679
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entropy: 40.9835233
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heat_capacity: 65.5906406
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energy: 11.3154498
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- temperature: 90.0000000
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free_energy: 7.5863841
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entropy: 49.0447625
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heat_capacity: 71.1821556
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energy: 12.0004127
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- temperature: 100.0000000
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free_energy: 7.0569562
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entropy: 56.7827034
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heat_capacity: 75.6114955
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energy: 12.7352265
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- temperature: 110.0000000
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free_energy: 6.4519310
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entropy: 64.1613217
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heat_capacity: 79.1488358
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energy: 13.5096763
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- temperature: 120.0000000
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free_energy: 5.7749485
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entropy: 71.1748173
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heat_capacity: 82.0014794
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energy: 14.3159266
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- temperature: 130.0000000
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free_energy: 5.0296188
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entropy: 77.8333037
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heat_capacity: 84.3255361
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energy: 15.1479483
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- temperature: 140.0000000
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free_energy: 4.2194063
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entropy: 84.1547321
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heat_capacity: 86.2380812
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energy: 16.0010688
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- temperature: 150.0000000
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free_energy: 3.3475768
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entropy: 90.1603820
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heat_capacity: 87.8271881
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energy: 16.8716341
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- temperature: 160.0000000
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free_energy: 2.4171775
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entropy: 95.8723817
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heat_capacity: 89.1595606
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energy: 17.7567585
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- temperature: 170.0000000
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free_energy: 1.4310357
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entropy: 101.3123820
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heat_capacity: 90.2861492
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energy: 18.6541407
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- temperature: 180.0000000
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free_energy: 0.3917680
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entropy: 106.5008860
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heat_capacity: 91.2462347
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energy: 19.5619275
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- temperature: 190.0000000
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free_energy: -0.6982074
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entropy: 111.4569492
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heat_capacity: 92.0703891
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energy: 20.4786130
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- temperature: 200.0000000
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free_energy: -1.8366548
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entropy: 116.1980875
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heat_capacity: 92.7826301
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energy: 21.4029628
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- temperature: 210.0000000
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free_energy: -3.0215062
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entropy: 120.7402981
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heat_capacity: 93.4019983
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energy: 22.3339564
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- temperature: 220.0000000
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free_energy: -4.2508463
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entropy: 125.0981387
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heat_capacity: 93.9437200
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energy: 23.2707442
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- temperature: 230.0000000
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free_energy: -5.5228986
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entropy: 129.2848339
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heat_capacity: 94.4200723
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energy: 24.2126132
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- temperature: 240.0000000
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free_energy: -6.8360126
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entropy: 133.3123911
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heat_capacity: 94.8410320
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energy: 25.1589612
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- temperature: 250.0000000
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free_energy: -8.1886524
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entropy: 137.1917160
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heat_capacity: 95.2147669
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energy: 26.1092766
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- temperature: 260.0000000
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free_energy: -9.5793860
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entropy: 140.9327220
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heat_capacity: 95.5480100
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energy: 27.0631217
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- temperature: 270.0000000
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free_energy: -11.0068760
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entropy: 144.5444315
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heat_capacity: 95.8463489
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energy: 28.0201205
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- temperature: 280.0000000
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free_energy: -12.4698711
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entropy: 148.0350682
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heat_capacity: 96.1144487
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energy: 28.9799480
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- temperature: 290.0000000
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free_energy: -13.9671989
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entropy: 151.4121403
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heat_capacity: 96.3562275
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energy: 29.9423218
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- temperature: 300.0000000
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free_energy: -15.4977583
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entropy: 154.6825140
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heat_capacity: 96.5749940
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energy: 30.9069959
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- temperature: 310.0000000
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free_energy: -17.0605145
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entropy: 157.8524804
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heat_capacity: 96.7735571
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energy: 31.8737544
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- temperature: 320.0000000
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free_energy: -18.6544925
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entropy: 160.9278133
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heat_capacity: 96.9543127
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energy: 32.8424077
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- temperature: 330.0000000
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free_energy: -20.2787731
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entropy: 163.9138220
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heat_capacity: 97.1193145
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energy: 33.8127882
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- temperature: 340.0000000
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free_energy: -21.9324876
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entropy: 166.8153970
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heat_capacity: 97.2703301
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energy: 34.7847474
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- temperature: 350.0000000
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free_energy: -23.6148146
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entropy: 169.6370512
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heat_capacity: 97.4088876
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energy: 35.7581533
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- temperature: 360.0000000
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free_energy: -25.3249761
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entropy: 172.3829561
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heat_capacity: 97.5363131
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energy: 36.7328881
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- temperature: 370.0000000
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free_energy: -27.0622342
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entropy: 175.0569743
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heat_capacity: 97.6537617
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energy: 37.7088463
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- temperature: 380.0000000
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free_energy: -28.8258880
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entropy: 177.6626879
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heat_capacity: 97.7622435
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energy: 38.6859334
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- temperature: 390.0000000
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free_energy: -30.6152714
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entropy: 180.2034246
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heat_capacity: 97.8626441
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energy: 39.6640642
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- temperature: 400.0000000
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free_energy: -32.4297502
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entropy: 182.6822805
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heat_capacity: 97.9557433
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energy: 40.6431620
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- temperature: 410.0000000
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free_energy: -34.2687203
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entropy: 185.1021401
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heat_capacity: 98.0422293
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energy: 41.6231571
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- temperature: 420.0000000
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free_energy: -36.1316054
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entropy: 187.4656950
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heat_capacity: 98.1227114
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energy: 42.6039866
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- temperature: 430.0000000
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free_energy: -38.0178550
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entropy: 189.7754606
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heat_capacity: 98.1977307
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energy: 43.5855931
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- temperature: 440.0000000
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free_energy: -39.9269431
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entropy: 192.0337902
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heat_capacity: 98.2677687
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energy: 44.5679246
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- temperature: 450.0000000
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free_energy: -41.8583667
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entropy: 194.2428889
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heat_capacity: 98.3332554
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energy: 45.5509333
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- temperature: 460.0000000
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free_energy: -43.8116437
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entropy: 196.4048250
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heat_capacity: 98.3945754
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energy: 46.5345758
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- temperature: 470.0000000
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free_energy: -45.7863125
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entropy: 198.5215416
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heat_capacity: 98.4520738
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energy: 47.5188121
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- temperature: 480.0000000
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free_energy: -47.7819299
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entropy: 200.5948656
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heat_capacity: 98.5060607
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energy: 48.5036056
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- temperature: 490.0000000
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free_energy: -49.7980709
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entropy: 202.6265172
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heat_capacity: 98.5568154
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energy: 49.4889225
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- temperature: 500.0000000
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free_energy: -51.8343268
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entropy: 204.6181174
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heat_capacity: 98.6045902
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energy: 50.4747319
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- temperature: 510.0000000
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free_energy: -53.8903048
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entropy: 206.5711961
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heat_capacity: 98.6496133
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energy: 51.4610052
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- temperature: 520.0000000
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free_energy: -55.9656271
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entropy: 208.4871978
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heat_capacity: 98.6920914
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energy: 52.4477157
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- temperature: 530.0000000
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free_energy: -58.0599298
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entropy: 210.3674885
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heat_capacity: 98.7322123
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energy: 53.4348391
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- temperature: 540.0000000
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free_energy: -60.1728622
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entropy: 212.2133608
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heat_capacity: 98.7701468
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energy: 54.4223527
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- temperature: 550.0000000
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free_energy: -62.3040863
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entropy: 214.0260393
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heat_capacity: 98.8060506
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energy: 55.4102353
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- temperature: 560.0000000
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free_energy: -64.4532762
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entropy: 215.8066850
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heat_capacity: 98.8400657
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energy: 56.3984674
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- temperature: 570.0000000
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free_energy: -66.6201169
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entropy: 217.5563995
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heat_capacity: 98.8723221
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energy: 57.3870308
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- temperature: 580.0000000
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free_energy: -68.8043046
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entropy: 219.2762292
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heat_capacity: 98.9029387
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energy: 58.3759084
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- temperature: 590.0000000
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free_energy: -71.0055452
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entropy: 220.9671689
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heat_capacity: 98.9320246
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energy: 59.3650844
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- temperature: 600.0000000
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free_energy: -73.2235548
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entropy: 222.6301648
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heat_capacity: 98.9596798
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energy: 60.3545441
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- temperature: 610.0000000
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free_energy: -75.4580584
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entropy: 224.2661179
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heat_capacity: 98.9859967
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energy: 61.3442736
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- temperature: 620.0000000
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free_energy: -77.7087899
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entropy: 225.8758867
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heat_capacity: 99.0110599
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energy: 62.3342599
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- temperature: 630.0000000
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free_energy: -79.9754916
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entropy: 227.4602895
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heat_capacity: 99.0349477
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energy: 63.3244908
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- temperature: 640.0000000
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free_energy: -82.2579137
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entropy: 229.0201076
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heat_capacity: 99.0577324
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energy: 64.3149551
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- temperature: 650.0000000
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free_energy: -84.5558143
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entropy: 230.5560866
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heat_capacity: 99.0794807
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energy: 65.3056420
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- temperature: 660.0000000
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free_energy: -86.8689584
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entropy: 232.0689392
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heat_capacity: 99.1002545
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energy: 66.2965415
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- temperature: 670.0000000
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free_energy: -89.1971182
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entropy: 233.5593467
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heat_capacity: 99.1201110
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energy: 67.2876441
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- temperature: 680.0000000
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free_energy: -91.5400727
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entropy: 235.0279610
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heat_capacity: 99.1391033
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energy: 68.2789408
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- temperature: 690.0000000
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free_energy: -93.8976069
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entropy: 236.4754063
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heat_capacity: 99.1572809
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energy: 69.2704234
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- temperature: 700.0000000
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free_energy: -96.2695122
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entropy: 237.9022802
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heat_capacity: 99.1746896
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energy: 70.2620839
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- temperature: 710.0000000
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free_energy: -98.6555858
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entropy: 239.3091558
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heat_capacity: 99.1913720
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energy: 71.2539148
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- temperature: 720.0000000
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free_energy: -101.0556305
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entropy: 240.6965827
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heat_capacity: 99.2073681
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energy: 72.2459091
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- temperature: 730.0000000
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free_energy: -103.4694544
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entropy: 242.0650882
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heat_capacity: 99.2227148
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energy: 73.2380600
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- temperature: 740.0000000
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free_energy: -105.8968709
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entropy: 243.4151786
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heat_capacity: 99.2374468
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energy: 74.2303613
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|
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- temperature: 750.0000000
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free_energy: -108.3376982
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entropy: 244.7473403
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heat_capacity: 99.2515965
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energy: 75.2228070
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|
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- temperature: 760.0000000
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free_energy: -110.7917595
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entropy: 246.0620406
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heat_capacity: 99.2651941
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energy: 76.2153914
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- temperature: 770.0000000
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free_energy: -113.2588823
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entropy: 247.3597292
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heat_capacity: 99.2782680
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energy: 77.2081091
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|
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- temperature: 780.0000000
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free_energy: -115.7388988
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entropy: 248.6408383
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heat_capacity: 99.2908446
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|
energy: 78.2009551
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|
|
- temperature: 790.0000000
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free_energy: -118.2316452
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entropy: 249.9057844
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|
heat_capacity: 99.3029488
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energy: 79.1939244
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|
|
- temperature: 800.0000000
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free_energy: -120.7369620
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entropy: 251.1549682
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heat_capacity: 99.3146040
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energy: 80.1870126
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|
|
- temperature: 810.0000000
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free_energy: -123.2546933
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|
entropy: 252.3887759
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|
heat_capacity: 99.3258321
|
|
energy: 81.1802151
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|
|
- temperature: 820.0000000
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free_energy: -125.7846875
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entropy: 253.6075797
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heat_capacity: 99.3366536
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|
energy: 82.1735279
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|
|
- temperature: 830.0000000
|
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free_energy: -128.3267961
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entropy: 254.8117386
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heat_capacity: 99.3470880
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|
energy: 83.1669469
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|
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- temperature: 840.0000000
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free_energy: -130.8808746
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entropy: 256.0015988
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|
heat_capacity: 99.3571535
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|
energy: 84.1604684
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|
|
- temperature: 850.0000000
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free_energy: -133.4467815
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entropy: 257.1774945
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heat_capacity: 99.3668672
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energy: 85.1540888
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|
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- temperature: 860.0000000
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free_energy: -136.0243790
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entropy: 258.3397484
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heat_capacity: 99.3762454
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energy: 86.1478046
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- temperature: 870.0000000
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free_energy: -138.6135321
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entropy: 259.4886721
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heat_capacity: 99.3853033
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|
energy: 87.1416126
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|
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- temperature: 880.0000000
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free_energy: -141.2141090
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entropy: 260.6245667
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heat_capacity: 99.3940553
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energy: 88.1355097
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|
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- temperature: 890.0000000
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free_energy: -143.8259810
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entropy: 261.7477233
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heat_capacity: 99.4025150
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energy: 89.1294928
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|
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- temperature: 900.0000000
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free_energy: -146.4490220
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entropy: 262.8584233
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|
heat_capacity: 99.4106952
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energy: 90.1235590
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|
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- temperature: 910.0000000
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free_energy: -149.0831088
|
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entropy: 263.9569391
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|
heat_capacity: 99.4186083
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energy: 91.1177058
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