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: 44.8754989139
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num_modes: 96000
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num_integrated_modes: 96000
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zero_point_energy: 12.9023717
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high_T_entropy: 384.2756626
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 12.9023717
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 12.9023717
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- temperature: 10.0000000
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free_energy: 12.9022885
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entropy: 0.0347019
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heat_capacity: 0.1084358
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energy: 12.9026355
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- temperature: 20.0000000
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free_energy: 12.9008470
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entropy: 0.3288530
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heat_capacity: 1.1343425
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energy: 12.9074241
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- temperature: 30.0000000
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free_energy: 12.8932064
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entropy: 1.3744803
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heat_capacity: 4.8330488
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energy: 12.9344408
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- temperature: 40.0000000
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free_energy: 12.8692341
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entropy: 3.6396974
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heat_capacity: 11.6879956
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energy: 13.0148220
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- temperature: 50.0000000
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free_energy: 12.8161775
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entropy: 7.1659021
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heat_capacity: 20.4259739
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energy: 13.1744726
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- temperature: 60.0000000
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free_energy: 12.7225334
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entropy: 11.7051663
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heat_capacity: 29.6335223
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energy: 13.4248433
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- temperature: 70.0000000
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free_energy: 12.5797582
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entropy: 16.9407620
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heat_capacity: 38.3978941
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energy: 13.7656116
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- temperature: 80.0000000
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free_energy: 12.3823345
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entropy: 22.5937809
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heat_capacity: 46.2830035
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energy: 14.1898370
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- temperature: 90.0000000
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free_energy: 12.1272056
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entropy: 28.4520366
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heat_capacity: 53.1584017
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energy: 14.6878888
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- temperature: 100.0000000
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free_energy: 11.8131129
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entropy: 34.3661975
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heat_capacity: 59.0542517
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energy: 15.2497327
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- temperature: 110.0000000
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free_energy: 11.4400320
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entropy: 40.2364315
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heat_capacity: 64.0703608
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energy: 15.8660395
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- temperature: 120.0000000
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free_energy: 11.0087464
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entropy: 45.9988566
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heat_capacity: 68.3271090
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energy: 16.5286092
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- temperature: 130.0000000
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free_energy: 10.5205456
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entropy: 51.6145987
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heat_capacity: 71.9419674
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energy: 17.2304435
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- temperature: 140.0000000
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free_energy: 9.9770177
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entropy: 57.0617344
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heat_capacity: 75.0198922
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energy: 17.9656605
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- temperature: 150.0000000
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free_energy: 9.3799093
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entropy: 62.3296206
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heat_capacity: 77.6506292
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energy: 18.7293523
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- temperature: 160.0000000
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free_energy: 8.7310341
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entropy: 67.4149981
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heat_capacity: 79.9091607
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energy: 19.5174338
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- temperature: 170.0000000
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free_energy: 8.0322130
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entropy: 72.3193494
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heat_capacity: 81.8573870
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energy: 20.3265024
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- temperature: 180.0000000
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free_energy: 7.2852359
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entropy: 77.0471205
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heat_capacity: 83.5461251
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energy: 21.1537176
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- temperature: 190.0000000
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free_energy: 6.4918386
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entropy: 81.6045318
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heat_capacity: 85.0170263
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energy: 21.9966996
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- temperature: 200.0000000
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free_energy: 5.6536892
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entropy: 85.9987869
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heat_capacity: 86.3042574
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energy: 22.8534466
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- temperature: 210.0000000
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free_energy: 4.7723812
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entropy: 90.2375503
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heat_capacity: 87.4359118
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energy: 23.7222667
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- temperature: 220.0000000
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free_energy: 3.8494305
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entropy: 94.3286063
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heat_capacity: 88.4351666
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energy: 24.6017239
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- temperature: 230.0000000
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free_energy: 2.8862758
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entropy: 98.2796405
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heat_capacity: 89.3212178
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energy: 25.4905931
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- temperature: 240.0000000
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free_energy: 1.8842796
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entropy: 102.0981036
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heat_capacity: 90.1100318
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energy: 26.3878245
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- temperature: 250.0000000
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free_energy: 0.8447318
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entropy: 105.7911301
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heat_capacity: 90.8149485
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energy: 27.2925143
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- temperature: 260.0000000
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free_energy: -0.2311475
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entropy: 109.3654953
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heat_capacity: 91.4471631
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energy: 28.2038813
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- temperature: 270.0000000
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free_energy: -1.3422040
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entropy: 112.8275956
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heat_capacity: 92.0161133
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energy: 29.1212468
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- temperature: 280.0000000
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free_energy: -2.4873453
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entropy: 116.1834454
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heat_capacity: 92.5297905
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energy: 30.0440194
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- temperature: 290.0000000
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free_energy: -3.6655375
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entropy: 119.4386852
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heat_capacity: 92.9949910
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energy: 30.9716812
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- temperature: 300.0000000
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free_energy: -4.8758013
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entropy: 122.5985946
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heat_capacity: 93.4175185
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energy: 31.9037771
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- temperature: 310.0000000
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free_energy: -6.1172081
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entropy: 125.6681101
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heat_capacity: 93.8023500
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energy: 32.8399060
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- temperature: 320.0000000
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free_energy: -7.3888776
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entropy: 128.6518449
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heat_capacity: 94.1537699
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energy: 33.7797128
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- temperature: 330.0000000
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free_energy: -8.6899735
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entropy: 131.5541088
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heat_capacity: 94.4754805
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energy: 34.7228824
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- temperature: 340.0000000
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free_energy: -10.0197016
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entropy: 134.3789287
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heat_capacity: 94.7706929
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energy: 35.6691341
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- temperature: 350.0000000
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free_energy: -11.3773065
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entropy: 137.1300680
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heat_capacity: 95.0422017
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energy: 36.6182173
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- temperature: 360.0000000
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free_energy: -12.7620691
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entropy: 139.8110457
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heat_capacity: 95.2924477
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energy: 37.5699073
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- temperature: 370.0000000
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free_energy: -14.1733045
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entropy: 142.4251542
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heat_capacity: 95.5235690
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energy: 38.5240025
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- temperature: 380.0000000
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free_energy: -15.6103596
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entropy: 144.9754759
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heat_capacity: 95.7374449
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energy: 39.4803212
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- temperature: 390.0000000
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free_energy: -17.0726111
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entropy: 147.4648989
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heat_capacity: 95.9357317
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energy: 40.4386995
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- temperature: 400.0000000
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free_energy: -18.5594636
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entropy: 149.8961311
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heat_capacity: 96.1198938
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energy: 41.3989888
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- temperature: 410.0000000
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free_energy: -20.0703482
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entropy: 152.2717142
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heat_capacity: 96.2912291
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energy: 42.3610546
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- temperature: 420.0000000
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free_energy: -21.6047204
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entropy: 154.5940355
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heat_capacity: 96.4508913
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energy: 43.3247745
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- temperature: 430.0000000
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free_energy: -23.1620589
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entropy: 156.8653392
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heat_capacity: 96.5999083
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energy: 44.2900370
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- temperature: 440.0000000
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free_energy: -24.7418642
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entropy: 159.0877373
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heat_capacity: 96.7391984
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energy: 45.2567402
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- temperature: 450.0000000
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free_energy: -26.3436573
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entropy: 161.2632189
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heat_capacity: 96.8695834
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energy: 46.2247913
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- temperature: 460.0000000
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free_energy: -27.9669784
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entropy: 163.3936590
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heat_capacity: 96.9918012
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energy: 47.1941047
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- temperature: 470.0000000
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free_energy: -29.6113862
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entropy: 165.4808266
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heat_capacity: 97.1065152
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energy: 48.1646023
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- temperature: 480.0000000
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free_energy: -31.2764563
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entropy: 167.5263923
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heat_capacity: 97.2143231
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energy: 49.1362120
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- temperature: 490.0000000
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free_energy: -32.9617807
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entropy: 169.5319351
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heat_capacity: 97.3157649
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energy: 50.1088675
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- temperature: 500.0000000
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free_energy: -34.6669666
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entropy: 171.4989486
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heat_capacity: 97.4113291
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energy: 51.0825077
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- temperature: 510.0000000
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free_energy: -36.3916359
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entropy: 173.4288469
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heat_capacity: 97.5014584
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energy: 52.0570760
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- temperature: 520.0000000
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free_energy: -38.1354243
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entropy: 175.3229699
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heat_capacity: 97.5865549
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energy: 53.0325201
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- temperature: 530.0000000
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free_energy: -39.8979803
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entropy: 177.1825884
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heat_capacity: 97.6669844
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energy: 54.0087915
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- temperature: 540.0000000
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free_energy: -41.6789651
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entropy: 179.0089081
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heat_capacity: 97.7430803
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energy: 54.9858453
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- temperature: 550.0000000
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free_energy: -43.4780513
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entropy: 180.8030746
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heat_capacity: 97.8151468
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energy: 55.9636397
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- temperature: 560.0000000
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free_energy: -45.2949230
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entropy: 182.5661764
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heat_capacity: 97.8834621
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energy: 56.9421358
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- temperature: 570.0000000
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free_energy: -47.1292747
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entropy: 184.2992492
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heat_capacity: 97.9482809
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energy: 57.9212973
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- temperature: 580.0000000
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free_energy: -48.9808112
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entropy: 186.0032788
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heat_capacity: 98.0098367
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energy: 58.9010905
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- temperature: 590.0000000
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free_energy: -50.8492466
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entropy: 187.6792043
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heat_capacity: 98.0683439
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energy: 59.8814839
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- temperature: 600.0000000
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free_energy: -52.7343046
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entropy: 189.3279208
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heat_capacity: 98.1239997
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energy: 60.8624479
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- temperature: 610.0000000
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free_energy: -54.6357172
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entropy: 190.9502823
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heat_capacity: 98.1769857
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energy: 61.8439550
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- temperature: 620.0000000
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free_energy: -56.5532251
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entropy: 192.5471038
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heat_capacity: 98.2274692
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energy: 62.8259793
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- temperature: 630.0000000
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free_energy: -58.4865768
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entropy: 194.1191639
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heat_capacity: 98.2756048
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energy: 63.8084965
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- temperature: 640.0000000
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free_energy: -60.4355283
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entropy: 195.6672068
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heat_capacity: 98.3215354
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energy: 64.7914840
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- temperature: 650.0000000
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free_energy: -62.3998432
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entropy: 197.1919439
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heat_capacity: 98.3653930
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energy: 65.7749203
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- temperature: 660.0000000
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free_energy: -64.3792918
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entropy: 198.6940563
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heat_capacity: 98.4073002
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energy: 66.7587854
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- temperature: 670.0000000
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free_energy: -66.3736511
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entropy: 200.1741960
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heat_capacity: 98.4473705
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energy: 67.7430602
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- temperature: 680.0000000
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free_energy: -68.3827045
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entropy: 201.6329876
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heat_capacity: 98.4857093
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energy: 68.7277270
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- temperature: 690.0000000
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free_energy: -70.4062417
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entropy: 203.0710299
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heat_capacity: 98.5224148
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energy: 69.7127690
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|
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- temperature: 700.0000000
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free_energy: -72.4440579
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entropy: 204.4888972
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heat_capacity: 98.5575780
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energy: 70.6981702
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- temperature: 710.0000000
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free_energy: -74.4959542
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entropy: 205.8871407
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heat_capacity: 98.5912840
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energy: 71.6839157
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- temperature: 720.0000000
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free_energy: -76.5617371
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entropy: 207.2662893
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heat_capacity: 98.6236119
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energy: 72.6699913
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|
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- temperature: 730.0000000
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free_energy: -78.6412181
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entropy: 208.6268515
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heat_capacity: 98.6546356
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energy: 73.6563835
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- temperature: 740.0000000
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free_energy: -80.7342138
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entropy: 209.9693157
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heat_capacity: 98.6844241
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energy: 74.6430798
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|
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- temperature: 750.0000000
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free_energy: -82.8405456
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entropy: 211.2941516
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heat_capacity: 98.7130420
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energy: 75.6300681
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|
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- temperature: 760.0000000
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free_energy: -84.9600396
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entropy: 212.6018112
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heat_capacity: 98.7405496
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energy: 76.6173370
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- temperature: 770.0000000
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free_energy: -87.0925260
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entropy: 213.8927294
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heat_capacity: 98.7670036
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energy: 77.6048756
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|
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- temperature: 780.0000000
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free_energy: -89.2378397
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entropy: 215.1673249
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|
heat_capacity: 98.7924569
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|
energy: 78.5926737
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|
|
|
- temperature: 790.0000000
|
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free_energy: -91.3958195
|
|
entropy: 216.4260013
|
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heat_capacity: 98.8169592
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|
energy: 79.5807216
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|
|
- temperature: 800.0000000
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free_energy: -93.5663080
|
|
entropy: 217.6691474
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|
heat_capacity: 98.8405571
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|
energy: 80.5690099
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|
|
|
- temperature: 810.0000000
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free_energy: -95.7491519
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|
entropy: 218.8971380
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|
heat_capacity: 98.8632947
|
|
energy: 81.5575299
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|
|
|
- temperature: 820.0000000
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free_energy: -97.9442014
|
|
entropy: 220.1103348
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|
heat_capacity: 98.8852130
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|
energy: 82.5462731
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|
|
- temperature: 830.0000000
|
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free_energy: -100.1513104
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entropy: 221.3090867
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heat_capacity: 98.9063510
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|
energy: 83.5352315
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|
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- temperature: 840.0000000
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free_energy: -102.3703361
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|
entropy: 222.4937306
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|
heat_capacity: 98.9267450
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|
energy: 84.5243976
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|
|
- temperature: 850.0000000
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free_energy: -104.6011391
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entropy: 223.6645920
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|
heat_capacity: 98.9464296
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energy: 85.5137640
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|
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- temperature: 860.0000000
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free_energy: -106.8435831
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entropy: 224.8219849
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heat_capacity: 98.9654373
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energy: 86.5033239
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|
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- temperature: 870.0000000
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free_energy: -109.0975349
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entropy: 225.9662133
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|
heat_capacity: 98.9837985
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|
energy: 87.4930706
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|
|
- temperature: 880.0000000
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free_energy: -111.3628645
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entropy: 227.0975708
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heat_capacity: 99.0015423
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energy: 88.4829978
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|
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- temperature: 890.0000000
|
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free_energy: -113.6394444
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entropy: 228.2163415
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heat_capacity: 99.0186960
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energy: 89.4730995
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|
|
- temperature: 900.0000000
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free_energy: -115.9271502
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entropy: 229.3228001
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|
heat_capacity: 99.0352855
|
|
energy: 90.4633699
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|
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- temperature: 910.0000000
|
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free_energy: -118.2258602
|
|
entropy: 230.4172128
|
|
heat_capacity: 99.0513350
|
|
energy: 91.4538034
|
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|
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- temperature: 920.0000000
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