mirror of https://github.com/phonopy/phonopy.git
5019 lines
130 KiB
Plaintext
5019 lines
130 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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zero_point_energy: 18.7280567
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high_T_entropy: 347.4964713
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 18.7280567
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entropy: 0.0000000
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heat_capacity: 0.0000000
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- temperature: 2.0000000
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free_energy: 18.7280566
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entropy: 0.0000824
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heat_capacity: 0.0003289
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- temperature: 4.0000000
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free_energy: 18.7280559
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entropy: 0.0008670
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heat_capacity: 0.0026949
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- temperature: 6.0000000
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free_energy: 18.7280523
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entropy: 0.0030053
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heat_capacity: 0.0091321
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- temperature: 8.0000000
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free_energy: 18.7280425
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entropy: 0.0071874
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heat_capacity: 0.0217522
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- temperature: 10.0000000
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free_energy: 18.7280217
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entropy: 0.0141213
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heat_capacity: 0.0427610
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- temperature: 12.0000000
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free_energy: 18.7279837
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entropy: 0.0245423
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heat_capacity: 0.0745097
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- temperature: 14.0000000
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free_energy: 18.7279207
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entropy: 0.0392235
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heat_capacity: 0.1195734
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- temperature: 16.0000000
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free_energy: 18.7278234
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entropy: 0.0589937
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heat_capacity: 0.1808744
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- temperature: 18.0000000
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free_energy: 18.7276807
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entropy: 0.0847611
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heat_capacity: 0.2618521
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- temperature: 20.0000000
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free_energy: 18.7274797
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entropy: 0.1175436
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heat_capacity: 0.3666245
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- temperature: 22.0000000
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free_energy: 18.7272051
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entropy: 0.1584957
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heat_capacity: 0.5000528
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- temperature: 24.0000000
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free_energy: 18.7268394
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entropy: 0.2089227
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heat_capacity: 0.6676443
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- temperature: 26.0000000
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free_energy: 18.7263621
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entropy: 0.2702754
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heat_capacity: 0.8752957
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- temperature: 28.0000000
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free_energy: 18.7257499
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entropy: 0.3441222
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heat_capacity: 1.1289329
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- temperature: 30.0000000
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free_energy: 18.7249762
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entropy: 0.4321063
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heat_capacity: 1.4341255
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- temperature: 32.0000000
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free_energy: 18.7240110
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entropy: 0.5358914
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heat_capacity: 1.7957443
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- temperature: 34.0000000
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free_energy: 18.7228210
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entropy: 0.6571061
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heat_capacity: 2.2177055
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- temperature: 36.0000000
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free_energy: 18.7213699
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entropy: 0.7972930
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heat_capacity: 2.7028167
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- temperature: 38.0000000
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free_energy: 18.7196183
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entropy: 0.9578648
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heat_capacity: 3.2527216
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- temperature: 40.0000000
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free_energy: 18.7175240
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entropy: 1.1400719
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heat_capacity: 3.8679254
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- temperature: 42.0000000
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free_energy: 18.7150428
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entropy: 1.3449804
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heat_capacity: 4.5478792
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- temperature: 44.0000000
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free_energy: 18.7121284
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entropy: 1.5734598
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heat_capacity: 5.2911020
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- temperature: 46.0000000
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free_energy: 18.7087328
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entropy: 1.8261797
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heat_capacity: 6.0953221
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- temperature: 48.0000000
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free_energy: 18.7048072
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entropy: 2.1036135
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heat_capacity: 6.9576236
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- temperature: 50.0000000
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free_energy: 18.7003017
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entropy: 2.4060467
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heat_capacity: 7.8745884
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- temperature: 52.0000000
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free_energy: 18.6951662
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entropy: 2.7335895
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heat_capacity: 8.8424270
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- temperature: 54.0000000
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free_energy: 18.6893506
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entropy: 3.0861914
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heat_capacity: 9.8570954
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- temperature: 56.0000000
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free_energy: 18.6828049
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entropy: 3.4636572
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heat_capacity: 10.9143968
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- temperature: 58.0000000
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free_energy: 18.6754796
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entropy: 3.8656637
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heat_capacity: 12.0100665
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- temperature: 60.0000000
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free_energy: 18.6673262
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entropy: 4.2917756
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heat_capacity: 13.1398436
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- temperature: 62.0000000
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free_energy: 18.6582968
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entropy: 4.7414617
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heat_capacity: 14.2995282
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- temperature: 64.0000000
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free_energy: 18.6483450
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entropy: 5.2141095
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heat_capacity: 15.4850273
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- temperature: 66.0000000
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free_energy: 18.6374255
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entropy: 5.7090394
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heat_capacity: 16.6923904
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- temperature: 68.0000000
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free_energy: 18.6254945
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entropy: 6.2255169
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heat_capacity: 17.9178360
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- temperature: 70.0000000
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free_energy: 18.6125096
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entropy: 6.7627645
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heat_capacity: 19.1577708
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- temperature: 72.0000000
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free_energy: 18.5984301
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entropy: 7.3199721
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heat_capacity: 20.4088030
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- temperature: 74.0000000
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free_energy: 18.5832170
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entropy: 7.8963059
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heat_capacity: 21.6677500
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- temperature: 76.0000000
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free_energy: 18.5668327
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entropy: 8.4909170
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heat_capacity: 22.9316421
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- temperature: 78.0000000
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free_energy: 18.5492417
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entropy: 9.1029480
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heat_capacity: 24.1977230
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- temperature: 80.0000000
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free_energy: 18.5304099
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entropy: 9.7315396
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heat_capacity: 25.4634474
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- temperature: 82.0000000
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free_energy: 18.5103051
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entropy: 10.3758361
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heat_capacity: 26.7264761
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- temperature: 84.0000000
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free_energy: 18.4888966
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entropy: 11.0349892
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heat_capacity: 27.9846701
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- temperature: 86.0000000
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free_energy: 18.4661558
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entropy: 11.7081630
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heat_capacity: 29.2360832
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- temperature: 88.0000000
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free_energy: 18.4420552
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entropy: 12.3945361
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heat_capacity: 30.4789533
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- temperature: 90.0000000
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free_energy: 18.4165693
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entropy: 13.0933053
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heat_capacity: 31.7116937
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- temperature: 92.0000000
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free_energy: 18.3896742
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entropy: 13.8036871
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heat_capacity: 32.9328834
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- temperature: 94.0000000
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free_energy: 18.3613474
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entropy: 14.5249197
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heat_capacity: 34.1412577
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- temperature: 96.0000000
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free_energy: 18.3315678
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entropy: 15.2562643
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heat_capacity: 35.3356982
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- temperature: 98.0000000
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free_energy: 18.3003160
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entropy: 15.9970063
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heat_capacity: 36.5152235
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- temperature: 100.0000000
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free_energy: 18.2675740
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entropy: 16.7464558
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heat_capacity: 37.6789797
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- temperature: 102.0000000
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free_energy: 18.2333249
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entropy: 17.5039482
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heat_capacity: 38.8262308
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- temperature: 104.0000000
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free_energy: 18.1975532
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entropy: 18.2688443
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heat_capacity: 39.9563503
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- temperature: 106.0000000
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free_energy: 18.1602450
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entropy: 19.0405306
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heat_capacity: 41.0688124
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- temperature: 108.0000000
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free_energy: 18.1213870
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entropy: 19.8184190
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heat_capacity: 42.1631838
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- temperature: 110.0000000
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free_energy: 18.0809675
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entropy: 20.6019466
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heat_capacity: 43.2391161
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- temperature: 112.0000000
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free_energy: 18.0389758
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entropy: 21.3905752
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heat_capacity: 44.2963383
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- temperature: 114.0000000
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free_energy: 17.9954022
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entropy: 22.1837914
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heat_capacity: 45.3346500
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- temperature: 116.0000000
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free_energy: 17.9502379
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entropy: 22.9811054
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heat_capacity: 46.3539148
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- temperature: 118.0000000
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free_energy: 17.9034753
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entropy: 23.7820506
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heat_capacity: 47.3540542
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- temperature: 120.0000000
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free_energy: 17.8551076
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entropy: 24.5861833
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heat_capacity: 48.3350422
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- temperature: 122.0000000
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free_energy: 17.8051287
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entropy: 25.3930817
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heat_capacity: 49.2968996
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- temperature: 124.0000000
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free_energy: 17.7535337
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entropy: 26.2023451
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heat_capacity: 50.2396896
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- temperature: 126.0000000
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free_energy: 17.7003180
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entropy: 27.0135935
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heat_capacity: 51.1635126
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- temperature: 128.0000000
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free_energy: 17.6454782
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entropy: 27.8264667
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heat_capacity: 52.0685027
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- temperature: 130.0000000
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free_energy: 17.5890113
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entropy: 28.6406236
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heat_capacity: 52.9548234
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- temperature: 132.0000000
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free_energy: 17.5309151
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entropy: 29.4557413
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heat_capacity: 53.8226644
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- temperature: 134.0000000
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free_energy: 17.4711879
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entropy: 30.2715145
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heat_capacity: 54.6722379
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- temperature: 136.0000000
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free_energy: 17.4098288
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entropy: 31.0876550
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heat_capacity: 55.5037760
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- temperature: 138.0000000
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free_energy: 17.3468372
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entropy: 31.9038904
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heat_capacity: 56.3175277
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- temperature: 140.0000000
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free_energy: 17.2822133
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entropy: 32.7199640
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heat_capacity: 57.1137569
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- temperature: 142.0000000
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free_energy: 17.2159576
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entropy: 33.5356338
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heat_capacity: 57.8927395
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- temperature: 144.0000000
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free_energy: 17.1480712
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entropy: 34.3506717
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heat_capacity: 58.6547617
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- temperature: 146.0000000
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free_energy: 17.0785555
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entropy: 35.1648634
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heat_capacity: 59.4001184
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- temperature: 148.0000000
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free_energy: 17.0074125
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entropy: 35.9780071
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heat_capacity: 60.1291107
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- temperature: 150.0000000
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free_energy: 16.9346443
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entropy: 36.7899133
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heat_capacity: 60.8420455
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- temperature: 152.0000000
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free_energy: 16.8602538
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entropy: 37.6004042
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heat_capacity: 61.5392330
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- temperature: 154.0000000
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free_energy: 16.7842438
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entropy: 38.4093130
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heat_capacity: 62.2209865
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- temperature: 156.0000000
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free_energy: 16.7066177
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entropy: 39.2164833
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heat_capacity: 62.8876204
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- temperature: 158.0000000
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free_energy: 16.6273791
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entropy: 40.0217689
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heat_capacity: 63.5394501
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- temperature: 160.0000000
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free_energy: 16.5465319
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entropy: 40.8250329
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heat_capacity: 64.1767902
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- temperature: 162.0000000
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free_energy: 16.4640804
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entropy: 41.6261475
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heat_capacity: 64.7999546
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- temperature: 164.0000000
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free_energy: 16.3800289
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entropy: 42.4249934
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heat_capacity: 65.4092551
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- temperature: 166.0000000
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free_energy: 16.2943820
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entropy: 43.2214594
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heat_capacity: 66.0050013
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- temperature: 168.0000000
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free_energy: 16.2071447
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entropy: 44.0154421
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heat_capacity: 66.5874998
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- temperature: 170.0000000
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free_energy: 16.1183219
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entropy: 44.8068452
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heat_capacity: 67.1570540
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- temperature: 172.0000000
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free_energy: 16.0279191
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entropy: 45.5955794
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heat_capacity: 67.7139632
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- temperature: 174.0000000
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free_energy: 15.9359415
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entropy: 46.3815620
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heat_capacity: 68.2585228
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- temperature: 176.0000000
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free_energy: 15.8423947
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entropy: 47.1647163
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heat_capacity: 68.7910237
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- temperature: 178.0000000
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free_energy: 15.7472845
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entropy: 47.9449717
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heat_capacity: 69.3117522
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- temperature: 180.0000000
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free_energy: 15.6506168
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entropy: 48.7222630
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heat_capacity: 69.8209897
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- temperature: 182.0000000
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free_energy: 15.5523975
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entropy: 49.4965301
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heat_capacity: 70.3190126
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- temperature: 184.0000000
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free_energy: 15.4526327
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entropy: 50.2677182
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heat_capacity: 70.8060920
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- temperature: 186.0000000
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free_energy: 15.3513287
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entropy: 51.0357770
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heat_capacity: 71.2824938
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- temperature: 188.0000000
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free_energy: 15.2484917
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entropy: 51.8006605
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heat_capacity: 71.7484785
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- temperature: 190.0000000
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free_energy: 15.1441282
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entropy: 52.5623271
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heat_capacity: 72.2043012
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|
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- temperature: 192.0000000
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free_energy: 15.0382446
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entropy: 53.3207391
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heat_capacity: 72.6502116
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|
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- temperature: 194.0000000
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free_energy: 14.9308475
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entropy: 54.0758625
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|
heat_capacity: 73.0864538
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|
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- temperature: 196.0000000
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free_energy: 14.8219434
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entropy: 54.8276667
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heat_capacity: 73.5132665
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|
|
|
- temperature: 198.0000000
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free_energy: 14.7115390
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entropy: 55.5761247
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heat_capacity: 73.9308830
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|
|
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- temperature: 200.0000000
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free_energy: 14.5996411
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entropy: 56.3212124
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|
heat_capacity: 74.3395311
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|
|
|
- temperature: 202.0000000
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free_energy: 14.4862564
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entropy: 57.0629088
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heat_capacity: 74.7394331
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|
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- temperature: 204.0000000
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free_energy: 14.3713918
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|
entropy: 57.8011956
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|
heat_capacity: 75.1308063
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|
|
- temperature: 206.0000000
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free_energy: 14.2550539
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entropy: 58.5360571
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heat_capacity: 75.5138623
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|
|
- temperature: 208.0000000
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free_energy: 14.1372498
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entropy: 59.2674802
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heat_capacity: 75.8888078
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|
|
- temperature: 210.0000000
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free_energy: 14.0179863
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entropy: 59.9954540
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heat_capacity: 76.2558444
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|
|
- temperature: 212.0000000
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free_energy: 13.8972703
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entropy: 60.7199699
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heat_capacity: 76.6151683
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|
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- temperature: 214.0000000
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free_energy: 13.7751087
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entropy: 61.4410213
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heat_capacity: 76.9669710
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|
|
|
- temperature: 216.0000000
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free_energy: 13.6515085
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entropy: 62.1586036
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heat_capacity: 77.3114392
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|
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- temperature: 218.0000000
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free_energy: 13.5264766
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entropy: 62.8727140
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heat_capacity: 77.6487545
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|
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- temperature: 220.0000000
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free_energy: 13.4000200
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entropy: 63.5833513
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heat_capacity: 77.9790940
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|
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- temperature: 222.0000000
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free_energy: 13.2721455
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entropy: 64.2905161
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heat_capacity: 78.3026302
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|
|
|
- temperature: 224.0000000
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free_energy: 13.1428602
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entropy: 64.9942105
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heat_capacity: 78.6195310
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|
|
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- temperature: 226.0000000
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free_energy: 13.0121710
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entropy: 65.6944377
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