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: 43.9779889420
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num_modes: 96000
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num_integrated_modes: 96000
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zero_point_energy: 13.4406326
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high_T_entropy: 380.3155452
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 13.4406326
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 13.4406326
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- temperature: 10.0000000
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free_energy: 13.4405573
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entropy: 0.0314277
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heat_capacity: 0.0980755
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energy: 13.4408715
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- temperature: 20.0000000
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free_energy: 13.4392615
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entropy: 0.2940988
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heat_capacity: 1.0050497
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energy: 13.4451434
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- temperature: 30.0000000
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free_energy: 13.4324719
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entropy: 1.2192868
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heat_capacity: 4.2891286
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energy: 13.4690505
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- temperature: 40.0000000
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free_energy: 13.4111517
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entropy: 3.2467936
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heat_capacity: 10.5404883
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energy: 13.5410234
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- temperature: 50.0000000
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free_energy: 13.3635710
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entropy: 6.4546062
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heat_capacity: 18.7208351
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energy: 13.6863013
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- temperature: 60.0000000
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free_energy: 13.2787746
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entropy: 10.6456135
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heat_capacity: 27.5379120
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energy: 13.9175114
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- temperature: 70.0000000
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free_energy: 13.1483164
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entropy: 15.5403061
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heat_capacity: 36.0931554
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energy: 14.2361378
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- temperature: 80.0000000
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free_energy: 12.9664913
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entropy: 20.8800697
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heat_capacity: 43.9148782
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energy: 14.6368969
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- temperature: 90.0000000
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free_energy: 12.7299183
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entropy: 26.4607331
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heat_capacity: 50.8266701
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energy: 15.1113843
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- temperature: 100.0000000
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free_energy: 12.4369736
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entropy: 32.1338499
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heat_capacity: 56.8194856
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energy: 15.6503586
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- temperature: 110.0000000
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free_energy: 12.0872784
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entropy: 37.7969768
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heat_capacity: 61.9647769
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energy: 16.2449458
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- temperature: 120.0000000
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free_energy: 11.6812962
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entropy: 43.3822625
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heat_capacity: 66.3642429
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energy: 16.8871677
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- temperature: 130.0000000
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free_energy: 11.2200381
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entropy: 48.8466203
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heat_capacity: 70.1238456
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energy: 17.5700988
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- temperature: 140.0000000
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free_energy: 10.7048544
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entropy: 54.1641888
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heat_capacity: 73.3418921
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energy: 18.2878408
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- temperature: 150.0000000
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free_energy: 10.1372915
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entropy: 59.3208581
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heat_capacity: 76.1045994
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energy: 19.0354203
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- temperature: 160.0000000
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free_energy: 9.5189949
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entropy: 64.3104131
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heat_capacity: 78.4853483
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energy: 19.8086610
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- temperature: 170.0000000
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free_energy: 8.8516440
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entropy: 69.1318588
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heat_capacity: 80.5455852
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energy: 20.6040600
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- temperature: 180.0000000
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free_energy: 8.1369103
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entropy: 73.7875834
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heat_capacity: 82.3363288
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energy: 21.4186753
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- temperature: 190.0000000
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free_energy: 7.3764298
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entropy: 78.2821049
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heat_capacity: 83.8997823
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energy: 22.2500298
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- temperature: 200.0000000
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free_energy: 6.5717863
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entropy: 82.6212199
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heat_capacity: 85.2708305
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energy: 23.0960303
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- temperature: 210.0000000
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free_energy: 5.7245018
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entropy: 86.8114285
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heat_capacity: 86.4783418
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energy: 23.9549018
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- temperature: 220.0000000
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free_energy: 4.8360314
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entropy: 90.8595495
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heat_capacity: 87.5462627
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energy: 24.8251323
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- temperature: 230.0000000
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free_energy: 3.9077615
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entropy: 94.7724654
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heat_capacity: 88.4945196
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energy: 25.7054285
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- temperature: 240.0000000
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free_energy: 2.9410101
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entropy: 98.5569559
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heat_capacity: 89.3397541
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energy: 26.5946796
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- temperature: 250.0000000
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free_energy: 1.9370285
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entropy: 102.2195938
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heat_capacity: 90.0959192
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energy: 27.4919270
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- temperature: 260.0000000
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free_energy: 0.8970034
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entropy: 105.7666808
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heat_capacity: 90.7747610
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energy: 28.3963404
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- temperature: 270.0000000
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free_energy: -0.1779400
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entropy: 109.2042135
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heat_capacity: 91.3862090
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energy: 29.3071977
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- temperature: 280.0000000
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free_energy: -1.2867346
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entropy: 112.5378672
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heat_capacity: 91.9386917
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energy: 30.2238682
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- temperature: 290.0000000
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free_energy: -2.4283689
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entropy: 115.7729929
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heat_capacity: 92.4393922
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energy: 31.1457990
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- temperature: 300.0000000
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free_energy: -3.6018829
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entropy: 118.9146229
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heat_capacity: 92.8944571
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energy: 32.0725040
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- temperature: 310.0000000
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free_energy: -4.8063655
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entropy: 121.9674814
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heat_capacity: 93.3091662
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energy: 33.0035537
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- temperature: 320.0000000
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free_energy: -6.0409514
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entropy: 124.9359983
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heat_capacity: 93.6880719
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energy: 33.9385680
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- temperature: 330.0000000
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free_energy: -7.3048182
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entropy: 127.8243249
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heat_capacity: 94.0351138
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energy: 34.8772090
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- temperature: 340.0000000
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free_energy: -8.5971836
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entropy: 130.6363504
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heat_capacity: 94.3537134
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energy: 35.8191756
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- temperature: 350.0000000
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free_energy: -9.9173030
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entropy: 133.3757185
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heat_capacity: 94.6468517
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energy: 36.7641985
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- temperature: 360.0000000
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free_energy: -11.2644672
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entropy: 136.0458434
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heat_capacity: 94.9171350
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energy: 37.7120364
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- temperature: 370.0000000
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free_energy: -12.6379998
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entropy: 138.6499254
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heat_capacity: 95.1668492
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energy: 38.6624726
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- temperature: 380.0000000
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free_energy: -14.0372556
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entropy: 141.1909662
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heat_capacity: 95.3980048
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energy: 39.6153116
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- temperature: 390.0000000
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free_energy: -15.4616184
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entropy: 143.6717825
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heat_capacity: 95.6123755
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energy: 40.5703768
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- temperature: 400.0000000
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free_energy: -16.9104993
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entropy: 146.0950193
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heat_capacity: 95.8115306
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energy: 41.5275084
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- temperature: 410.0000000
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free_energy: -18.3833351
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entropy: 148.4631621
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heat_capacity: 95.9968622
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energy: 42.4865613
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- temperature: 420.0000000
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free_energy: -19.8795867
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entropy: 150.7785486
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heat_capacity: 96.1696083
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energy: 43.4474037
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- temperature: 430.0000000
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free_energy: -21.3987376
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entropy: 153.0433787
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heat_capacity: 96.3308726
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energy: 44.4099153
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- temperature: 440.0000000
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free_energy: -22.9402927
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entropy: 155.2597247
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heat_capacity: 96.4816417
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energy: 45.3739862
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- temperature: 450.0000000
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free_energy: -24.5037770
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entropy: 157.4295401
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heat_capacity: 96.6227994
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energy: 46.3395161
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- temperature: 460.0000000
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free_energy: -26.0887345
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entropy: 159.5546681
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heat_capacity: 96.7551390
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energy: 47.3064128
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- temperature: 470.0000000
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free_energy: -27.6947272
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entropy: 161.6368490
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heat_capacity: 96.8793744
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energy: 48.2745918
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- temperature: 480.0000000
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free_energy: -29.3213338
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entropy: 163.6777276
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heat_capacity: 96.9961493
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energy: 49.2439754
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- temperature: 490.0000000
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free_energy: -30.9681493
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entropy: 165.6788595
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heat_capacity: 97.1060451
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energy: 50.2144919
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- temperature: 500.0000000
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free_energy: -32.6347835
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entropy: 167.6417172
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heat_capacity: 97.2095880
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energy: 51.1860751
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- temperature: 510.0000000
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free_energy: -34.3208607
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entropy: 169.5676956
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heat_capacity: 97.3072552
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energy: 52.1586641
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- temperature: 520.0000000
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free_energy: -36.0260189
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entropy: 171.4581173
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heat_capacity: 97.3994804
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energy: 53.1322021
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- temperature: 530.0000000
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free_energy: -37.7499087
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entropy: 173.3142369
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heat_capacity: 97.4866579
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energy: 54.1066369
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- temperature: 540.0000000
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free_energy: -39.4921932
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entropy: 175.1372461
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heat_capacity: 97.5691475
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energy: 55.0819197
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- temperature: 550.0000000
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free_energy: -41.2525470
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entropy: 176.9282770
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heat_capacity: 97.6472775
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energy: 56.0580053
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- temperature: 560.0000000
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free_energy: -43.0306558
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entropy: 178.6884062
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heat_capacity: 97.7213481
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energy: 57.0348517
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- temperature: 570.0000000
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free_energy: -44.8262156
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entropy: 180.4186583
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heat_capacity: 97.7916343
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energy: 58.0124196
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- temperature: 580.0000000
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free_energy: -46.6389326
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entropy: 182.1200090
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heat_capacity: 97.8583883
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energy: 58.9906726
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- temperature: 590.0000000
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free_energy: -48.4685225
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entropy: 183.7933880
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heat_capacity: 97.9218417
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energy: 59.9695764
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- temperature: 600.0000000
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free_energy: -50.3147101
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entropy: 185.4396820
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heat_capacity: 97.9822076
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energy: 60.9490991
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- temperature: 610.0000000
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free_energy: -52.1772287
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entropy: 187.0597371
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heat_capacity: 98.0396822
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energy: 61.9292109
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- temperature: 620.0000000
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free_energy: -54.0558201
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entropy: 188.6543610
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heat_capacity: 98.0944464
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energy: 62.9098837
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- temperature: 630.0000000
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free_energy: -55.9502337
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entropy: 190.2243256
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heat_capacity: 98.1466673
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energy: 63.8910914
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- temperature: 640.0000000
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free_energy: -57.8602268
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entropy: 191.7703687
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heat_capacity: 98.1964993
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energy: 64.8728091
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- temperature: 650.0000000
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free_energy: -59.7855637
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entropy: 193.2931963
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heat_capacity: 98.2440854
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energy: 65.8550139
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- temperature: 660.0000000
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free_energy: -61.7260156
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entropy: 194.7934840
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heat_capacity: 98.2895581
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energy: 66.8376838
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- temperature: 670.0000000
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free_energy: -63.6813604
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entropy: 196.2718789
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heat_capacity: 98.3330401
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energy: 67.8207984
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- temperature: 680.0000000
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free_energy: -65.6513823
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entropy: 197.7290010
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heat_capacity: 98.3746456
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energy: 68.8043383
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- temperature: 690.0000000
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free_energy: -67.6358715
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entropy: 199.1654448
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heat_capacity: 98.4144806
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energy: 69.7882854
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- temperature: 700.0000000
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free_energy: -69.6346242
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entropy: 200.5817808
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heat_capacity: 98.4526439
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energy: 70.7726224
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- temperature: 710.0000000
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free_energy: -71.6474420
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entropy: 201.9785563
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heat_capacity: 98.4892274
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energy: 71.7573330
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|
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- temperature: 720.0000000
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free_energy: -73.6741319
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entropy: 203.3562970
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heat_capacity: 98.5243168
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energy: 72.7424019
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- temperature: 730.0000000
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free_energy: -75.7145061
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entropy: 204.7155079
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heat_capacity: 98.5579921
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energy: 73.7278146
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- temperature: 740.0000000
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free_energy: -77.7683819
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entropy: 206.0566746
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heat_capacity: 98.5903281
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energy: 74.7135573
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|
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- temperature: 750.0000000
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free_energy: -79.8355810
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entropy: 207.3802640
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heat_capacity: 98.6213947
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energy: 75.6996170
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|
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- temperature: 760.0000000
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free_energy: -81.9159301
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entropy: 208.6867254
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heat_capacity: 98.6512572
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energy: 76.6859812
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- temperature: 770.0000000
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free_energy: -84.0092599
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entropy: 209.9764912
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heat_capacity: 98.6799770
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energy: 77.6726383
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|
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- temperature: 780.0000000
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free_energy: -86.1154056
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entropy: 211.2499779
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heat_capacity: 98.7076113
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|
energy: 78.6595771
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|
|
|
- temperature: 790.0000000
|
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free_energy: -88.2342065
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entropy: 212.5075869
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|
heat_capacity: 98.7342141
|
|
energy: 79.6467871
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|
|
- temperature: 800.0000000
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free_energy: -90.3655057
|
|
entropy: 213.7497048
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|
heat_capacity: 98.7598360
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|
energy: 80.6342581
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|
|
|
- temperature: 810.0000000
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free_energy: -92.5091502
|
|
entropy: 214.9767049
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|
heat_capacity: 98.7845245
|
|
energy: 81.6219807
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|
|
|
- temperature: 820.0000000
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free_energy: -94.6649906
|
|
entropy: 216.1889467
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|
heat_capacity: 98.8083242
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|
energy: 82.6099457
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|
|
|
- temperature: 830.0000000
|
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free_energy: -96.8328811
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entropy: 217.3867777
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|
heat_capacity: 98.8312773
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|
energy: 83.5981444
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|
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- temperature: 840.0000000
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free_energy: -99.0126793
|
|
entropy: 218.5705331
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|
heat_capacity: 98.8534232
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|
energy: 84.5865685
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|
|
- temperature: 850.0000000
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free_energy: -101.2042460
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entropy: 219.7405367
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heat_capacity: 98.8747994
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|
energy: 85.5752103
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|
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- temperature: 860.0000000
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free_energy: -103.4074452
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entropy: 220.8971015
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heat_capacity: 98.8954410
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energy: 86.5640621
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|
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- temperature: 870.0000000
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free_energy: -105.6221442
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entropy: 222.0405298
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heat_capacity: 98.9153812
|
|
energy: 87.5531167
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|
|
- temperature: 880.0000000
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free_energy: -107.8482130
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entropy: 223.1711142
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heat_capacity: 98.9346513
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energy: 88.5423675
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|
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- temperature: 890.0000000
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free_energy: -110.0855246
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entropy: 224.2891374
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heat_capacity: 98.9532810
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energy: 89.5318076
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|
|
- temperature: 900.0000000
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free_energy: -112.3339548
|
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entropy: 225.3948731
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|
heat_capacity: 98.9712984
|
|
energy: 90.5214310
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|
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- temperature: 910.0000000
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free_energy: -114.5933820
|
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entropy: 226.4885864
|
|
heat_capacity: 98.9887298
|
|
energy: 91.5112317
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