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: 47.5680287744
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num_modes: 96000
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num_integrated_modes: 96000
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zero_point_energy: 11.3271895
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high_T_entropy: 396.9855713
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 11.3271895
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 11.3271895
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- temperature: 10.0000000
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free_energy: 11.3270718
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entropy: 0.0489728
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heat_capacity: 0.1538753
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energy: 11.3275616
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- temperature: 20.0000000
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free_energy: 11.3249797
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entropy: 0.4856084
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heat_capacity: 1.7202403
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energy: 11.3346919
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- temperature: 30.0000000
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free_energy: 11.3135520
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entropy: 2.0540195
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heat_capacity: 7.1095776
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energy: 11.3751726
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- temperature: 40.0000000
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free_energy: 11.2783181
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entropy: 5.2707951
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heat_capacity: 16.1173752
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energy: 11.4891499
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- temperature: 50.0000000
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free_energy: 11.2031182
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entropy: 9.9841865
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heat_capacity: 26.5915761
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energy: 11.7023276
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- temperature: 60.0000000
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free_energy: 11.0751337
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entropy: 15.7489487
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heat_capacity: 36.8237525
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energy: 12.0200706
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- temperature: 70.0000000
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free_energy: 10.8861002
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entropy: 22.1293043
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heat_capacity: 45.9799776
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energy: 12.4351515
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- temperature: 80.0000000
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free_energy: 10.6316074
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entropy: 28.7953811
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heat_capacity: 53.8156959
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energy: 12.9352379
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- temperature: 90.0000000
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free_energy: 10.3099911
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entropy: 35.5246411
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heat_capacity: 60.3777780
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energy: 13.5072088
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- temperature: 100.0000000
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free_energy: 9.9213772
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entropy: 42.1769647
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heat_capacity: 65.8245323
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energy: 14.1390737
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- temperature: 110.0000000
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free_energy: 9.4669898
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entropy: 48.6690857
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heat_capacity: 70.3377131
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energy: 14.8205893
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- temperature: 120.0000000
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free_energy: 8.9486856
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entropy: 54.9549629
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heat_capacity: 74.0859728
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energy: 15.5432811
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- temperature: 130.0000000
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free_energy: 8.3686543
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entropy: 61.0122070
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heat_capacity: 77.2130952
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energy: 16.3002412
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- temperature: 140.0000000
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free_energy: 7.7292301
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entropy: 66.8331268
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heat_capacity: 79.8369078
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energy: 17.0858679
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- temperature: 150.0000000
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free_energy: 7.0327759
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entropy: 72.4189579
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heat_capacity: 82.0521661
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energy: 17.8956196
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- temperature: 160.0000000
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free_energy: 6.2816133
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entropy: 77.7761859
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heat_capacity: 83.9344634
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energy: 18.7258031
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- temperature: 170.0000000
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free_energy: 5.4779830
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entropy: 82.9142235
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heat_capacity: 85.5439889
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energy: 19.5734010
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- temperature: 180.0000000
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free_energy: 4.6240233
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entropy: 87.8439521
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heat_capacity: 86.9287408
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energy: 20.4359347
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- temperature: 190.0000000
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free_energy: 3.7217602
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entropy: 92.5768172
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heat_capacity: 88.1271351
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energy: 21.3113554
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- temperature: 200.0000000
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free_energy: 2.7731049
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entropy: 97.1242744
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heat_capacity: 89.1700662
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energy: 22.1979598
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- temperature: 210.0000000
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free_energy: 1.7798555
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entropy: 101.4974610
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heat_capacity: 90.0825164
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energy: 23.0943223
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- temperature: 220.0000000
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free_energy: 0.7437011
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entropy: 105.7070102
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heat_capacity: 90.8848046
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energy: 23.9992433
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- temperature: 230.0000000
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free_energy: -0.3337727
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entropy: 109.7629552
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heat_capacity: 91.5935551
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energy: 24.9117070
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- temperature: 240.0000000
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free_energy: -1.4510774
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entropy: 113.6746912
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heat_capacity: 92.2224493
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energy: 25.8308485
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- temperature: 250.0000000
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free_energy: -2.6068151
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entropy: 117.4509714
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heat_capacity: 92.7828127
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energy: 26.7559277
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- temperature: 260.0000000
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free_energy: -3.7996725
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entropy: 121.0999245
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heat_capacity: 93.2840728
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energy: 27.6863079
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- temperature: 270.0000000
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free_energy: -5.0284144
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entropy: 124.6290851
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heat_capacity: 93.7341203
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energy: 28.6214386
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- temperature: 280.0000000
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free_energy: -6.2918782
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entropy: 128.0454286
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heat_capacity: 94.1395942
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energy: 29.5608419
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- temperature: 290.0000000
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free_energy: -7.5889684
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entropy: 131.3554109
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heat_capacity: 94.5061084
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energy: 30.5041007
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- temperature: 300.0000000
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free_energy: -8.9186518
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entropy: 134.5650065
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heat_capacity: 94.8384329
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energy: 31.4508501
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- temperature: 310.0000000
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free_energy: -10.2799524
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entropy: 137.6797467
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heat_capacity: 95.1406391
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energy: 32.4007691
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- temperature: 320.0000000
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free_energy: -11.6719477
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entropy: 140.7047559
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heat_capacity: 95.4162176
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energy: 33.3535742
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- temperature: 330.0000000
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free_energy: -13.0937643
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entropy: 143.6447849
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heat_capacity: 95.6681732
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energy: 34.3090147
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- temperature: 340.0000000
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free_energy: -14.5445749
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entropy: 146.5042426
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heat_capacity: 95.8991034
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energy: 35.2668676
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- temperature: 350.0000000
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free_energy: -16.0235943
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entropy: 149.2872243
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heat_capacity: 96.1112618
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energy: 36.2269342
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- temperature: 360.0000000
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free_energy: -17.5300771
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entropy: 151.9975389
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heat_capacity: 96.3066108
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energy: 37.1890369
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- temperature: 370.0000000
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free_energy: -19.0633147
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entropy: 154.6387320
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heat_capacity: 96.4868652
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energy: 38.1530162
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- temperature: 380.0000000
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free_energy: -20.6226324
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entropy: 157.2141087
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heat_capacity: 96.6535285
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energy: 39.1187289
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- temperature: 390.0000000
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free_energy: -22.2073878
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entropy: 159.7267529
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heat_capacity: 96.8079231
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energy: 40.0860459
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- temperature: 400.0000000
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free_energy: -23.8169680
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entropy: 162.1795458
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heat_capacity: 96.9512155
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energy: 41.0548503
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- temperature: 410.0000000
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free_energy: -25.4507882
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entropy: 164.5751824
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heat_capacity: 97.0844378
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energy: 42.0250366
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- temperature: 420.0000000
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free_energy: -27.1082895
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entropy: 166.9161861
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heat_capacity: 97.2085059
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energy: 42.9965086
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- temperature: 430.0000000
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free_energy: -28.7889377
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entropy: 169.2049224
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heat_capacity: 97.3242343
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energy: 43.9691789
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- temperature: 440.0000000
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free_energy: -30.4922212
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entropy: 171.4436116
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heat_capacity: 97.4323496
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energy: 44.9429679
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- temperature: 450.0000000
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free_energy: -32.2176501
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entropy: 173.6343396
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heat_capacity: 97.5335015
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energy: 45.9178027
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- temperature: 460.0000000
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free_energy: -33.9647547
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entropy: 175.7790681
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heat_capacity: 97.6282720
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energy: 46.8936167
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- temperature: 470.0000000
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free_energy: -35.7330843
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entropy: 177.8796445
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heat_capacity: 97.7171841
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energy: 47.8703486
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- temperature: 480.0000000
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free_energy: -37.5222062
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entropy: 179.9378096
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heat_capacity: 97.8007084
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energy: 48.8479424
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- temperature: 490.0000000
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free_energy: -39.3317046
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entropy: 181.9552058
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heat_capacity: 97.8792696
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energy: 49.8263463
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- temperature: 500.0000000
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free_energy: -41.1611796
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entropy: 183.9333843
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heat_capacity: 97.9532514
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energy: 50.8055125
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- temperature: 510.0000000
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free_energy: -43.0102464
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entropy: 185.8738110
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heat_capacity: 98.0230013
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energy: 51.7853972
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- temperature: 520.0000000
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free_energy: -44.8785346
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entropy: 187.7778733
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heat_capacity: 98.0888347
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energy: 52.7659595
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- temperature: 530.0000000
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free_energy: -46.7656871
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entropy: 189.6468847
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heat_capacity: 98.1510382
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energy: 53.7471618
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- temperature: 540.0000000
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free_energy: -48.6713596
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entropy: 191.4820901
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heat_capacity: 98.2098728
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energy: 54.7289691
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- temperature: 550.0000000
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free_energy: -50.5952201
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entropy: 193.2846708
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heat_capacity: 98.2655765
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energy: 55.7113488
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- temperature: 560.0000000
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free_energy: -52.5369480
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entropy: 195.0557480
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heat_capacity: 98.3183668
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energy: 56.6942709
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- temperature: 570.0000000
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free_energy: -54.4962336
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entropy: 196.7963873
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heat_capacity: 98.3684426
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energy: 57.6777071
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- temperature: 580.0000000
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free_energy: -56.4727777
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entropy: 198.5076017
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heat_capacity: 98.4159863
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energy: 58.6616313
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- temperature: 590.0000000
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free_energy: -58.4662908
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entropy: 200.1903555
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heat_capacity: 98.4611652
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energy: 59.6460189
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- temperature: 600.0000000
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free_energy: -60.4764930
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entropy: 201.8455670
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heat_capacity: 98.5041331
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energy: 60.6308472
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- temperature: 610.0000000
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free_energy: -62.5031133
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entropy: 203.4741114
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heat_capacity: 98.5450314
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energy: 61.6160947
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- temperature: 620.0000000
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free_energy: -64.5458891
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entropy: 205.0768234
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heat_capacity: 98.5839906
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energy: 62.6017414
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- temperature: 630.0000000
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free_energy: -66.6045663
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entropy: 206.6544996
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heat_capacity: 98.6211310
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energy: 63.5877685
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- temperature: 640.0000000
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free_energy: -68.6788982
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entropy: 208.2079008
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heat_capacity: 98.6565638
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energy: 64.5741583
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- temperature: 650.0000000
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free_energy: -70.7686458
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entropy: 209.7377542
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heat_capacity: 98.6903918
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energy: 65.5608944
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- temperature: 660.0000000
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free_energy: -72.8735771
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entropy: 211.2447549
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heat_capacity: 98.7227101
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energy: 66.5479611
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- temperature: 670.0000000
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free_energy: -74.9934670
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entropy: 212.7295684
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heat_capacity: 98.7536071
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energy: 67.5353439
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- temperature: 680.0000000
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free_energy: -77.1280967
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entropy: 214.1928316
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heat_capacity: 98.7831647
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energy: 68.5230288
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- temperature: 690.0000000
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free_energy: -79.2772538
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entropy: 215.6351547
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heat_capacity: 98.8114591
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energy: 69.5110029
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- temperature: 700.0000000
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free_energy: -81.4407319
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entropy: 217.0571227
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heat_capacity: 98.8385610
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energy: 70.4992540
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- temperature: 710.0000000
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free_energy: -83.6183303
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entropy: 218.4592967
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heat_capacity: 98.8645363
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energy: 71.4877704
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- temperature: 720.0000000
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free_energy: -85.8098537
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entropy: 219.8422151
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heat_capacity: 98.8894466
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energy: 72.4765412
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- temperature: 730.0000000
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free_energy: -88.0151121
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entropy: 221.2063946
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heat_capacity: 98.9133491
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energy: 73.4655560
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- temperature: 740.0000000
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free_energy: -90.2339207
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entropy: 222.5523321
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heat_capacity: 98.9362973
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energy: 74.4548050
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|
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- temperature: 750.0000000
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free_energy: -92.4660995
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entropy: 223.8805046
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heat_capacity: 98.9583413
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energy: 75.4442789
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|
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- temperature: 760.0000000
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free_energy: -94.7114732
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entropy: 225.1913712
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heat_capacity: 98.9795279
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energy: 76.4339690
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- temperature: 770.0000000
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free_energy: -96.9698707
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entropy: 226.4853734
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heat_capacity: 98.9999008
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energy: 77.4238668
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|
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- temperature: 780.0000000
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free_energy: -99.2411258
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entropy: 227.7629362
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heat_capacity: 99.0195012
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|
energy: 78.4139644
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|
|
- temperature: 790.0000000
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free_energy: -101.5250760
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entropy: 229.0244688
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|
heat_capacity: 99.0383675
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energy: 79.4042543
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|
|
- temperature: 800.0000000
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free_energy: -103.8215631
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entropy: 230.2703656
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heat_capacity: 99.0565359
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energy: 80.3947294
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|
|
|
- temperature: 810.0000000
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free_energy: -106.1304325
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entropy: 231.5010066
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|
heat_capacity: 99.0740403
|
|
energy: 81.3853828
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|
|
|
- temperature: 820.0000000
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free_energy: -108.4515336
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entropy: 232.7167582
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heat_capacity: 99.0909126
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|
energy: 82.3762081
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|
|
- temperature: 830.0000000
|
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free_energy: -110.7847192
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entropy: 233.9179739
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heat_capacity: 99.1071829
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|
energy: 83.3671991
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- temperature: 840.0000000
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free_energy: -113.1298457
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entropy: 235.1049948
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heat_capacity: 99.1228794
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energy: 84.3583499
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|
|
- temperature: 850.0000000
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free_energy: -115.4867729
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entropy: 236.2781503
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heat_capacity: 99.1380287
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energy: 85.3496548
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- temperature: 860.0000000
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free_energy: -117.8553636
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entropy: 237.4377585
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heat_capacity: 99.1526560
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energy: 86.3411087
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|
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- temperature: 870.0000000
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free_energy: -120.2354839
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entropy: 238.5841267
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heat_capacity: 99.1667849
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energy: 87.3327063
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|
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- temperature: 880.0000000
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free_energy: -122.6270030
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entropy: 239.7175520
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heat_capacity: 99.1804377
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energy: 88.3244428
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|
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- temperature: 890.0000000
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free_energy: -125.0297928
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entropy: 240.8383217
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heat_capacity: 99.1936356
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energy: 89.3163135
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|
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- temperature: 900.0000000
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free_energy: -127.4437282
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entropy: 241.9467136
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|
heat_capacity: 99.2063985
|
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energy: 90.3083141
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|
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- temperature: 910.0000000
|
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free_energy: -129.8686867
|
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entropy: 243.0429965
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|
heat_capacity: 99.2187454
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|
energy: 91.3004401
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