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: 48.4655386547
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num_modes: 96000
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num_integrated_modes: 96000
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zero_point_energy: 10.8488610
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high_T_entropy: 401.1748619
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 10.8488610
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 10.8488610
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- temperature: 10.0000000
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free_energy: 10.8487287
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entropy: 0.0550249
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heat_capacity: 0.1731855
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energy: 10.8492789
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- temperature: 20.0000000
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free_energy: 10.8463572
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entropy: 0.5531046
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heat_capacity: 1.9715604
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energy: 10.8574193
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- temperature: 30.0000000
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free_energy: 10.8333249
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entropy: 2.3378466
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heat_capacity: 8.0249725
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energy: 10.9034603
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- temperature: 40.0000000
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free_energy: 10.7934968
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entropy: 5.9247756
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heat_capacity: 17.7929877
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energy: 11.0304879
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- temperature: 50.0000000
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free_energy: 10.7095905
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entropy: 11.0754560
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heat_capacity: 28.8077032
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energy: 11.2633633
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- temperature: 60.0000000
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free_energy: 10.5685124
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entropy: 17.2712108
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heat_capacity: 39.3004445
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energy: 11.6047851
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- temperature: 70.0000000
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free_energy: 10.3622753
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entropy: 24.0389630
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heat_capacity: 48.5020743
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energy: 12.0450027
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- temperature: 80.0000000
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free_energy: 10.0869783
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entropy: 31.0372424
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heat_capacity: 56.2514547
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energy: 12.5699577
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- temperature: 90.0000000
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free_energy: 9.7415088
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entropy: 38.0449259
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heat_capacity: 62.6594599
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energy: 13.1655521
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- temperature: 100.0000000
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free_energy: 9.3265002
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entropy: 44.9283863
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heat_capacity: 67.9250501
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energy: 13.8193388
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- temperature: 110.0000000
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free_energy: 8.8436112
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entropy: 51.6119991
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heat_capacity: 72.2531466
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energy: 14.5209311
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- temperature: 120.0000000
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free_energy: 8.2950585
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entropy: 58.0568683
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heat_capacity: 75.8244373
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energy: 15.2618827
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- temperature: 130.0000000
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free_energy: 7.6833254
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entropy: 64.2467134
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heat_capacity: 78.7882147
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energy: 16.0353981
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- temperature: 140.0000000
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free_energy: 7.0109841
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entropy: 70.1788548
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heat_capacity: 81.2641952
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energy: 16.8360237
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- temperature: 150.0000000
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free_energy: 6.2805902
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entropy: 75.8585590
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heat_capacity: 83.3471207
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energy: 17.6593740
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- temperature: 160.0000000
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free_energy: 5.4946222
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entropy: 81.2955269
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heat_capacity: 85.1116448
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energy: 18.5019066
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- temperature: 170.0000000
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free_energy: 4.6554490
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entropy: 86.5017305
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heat_capacity: 86.6166274
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energy: 19.3607432
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- temperature: 180.0000000
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free_energy: 3.7653138
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entropy: 91.4900914
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heat_capacity: 87.9086347
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energy: 20.2335302
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- temperature: 190.0000000
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free_energy: 2.8263297
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entropy: 96.2736869
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heat_capacity: 89.0246925
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energy: 21.1183302
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- temperature: 200.0000000
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free_energy: 1.8404800
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entropy: 100.8652848
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heat_capacity: 89.9944145
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energy: 22.0135369
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- temperature: 210.0000000
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free_energy: 0.8096232
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entropy: 105.2770829
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heat_capacity: 90.8416363
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energy: 22.9178106
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- temperature: 220.0000000
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free_energy: -0.2645007
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entropy: 109.5205765
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heat_capacity: 91.5856677
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energy: 23.8300261
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- temperature: 230.0000000
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free_energy: -1.3802632
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entropy: 113.6065043
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heat_capacity: 92.2422535
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energy: 24.7492328
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- temperature: 240.0000000
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free_energy: -2.5361389
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entropy: 117.5448414
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heat_capacity: 92.8243131
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energy: 25.6746230
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- temperature: 250.0000000
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free_energy: -3.7306989
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entropy: 121.3448212
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heat_capacity: 93.3425132
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energy: 26.6055064
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- temperature: 260.0000000
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free_energy: -4.9626027
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entropy: 125.0149722
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heat_capacity: 93.8057133
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energy: 27.5412901
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- temperature: 270.0000000
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free_energy: -6.2305919
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entropy: 128.5631630
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heat_capacity: 94.2213134
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energy: 28.4814621
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- temperature: 280.0000000
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free_energy: -7.5334837
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entropy: 131.9966506
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heat_capacity: 94.5955288
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energy: 29.4255785
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- temperature: 290.0000000
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free_energy: -8.8701649
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entropy: 135.3221285
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heat_capacity: 94.9336065
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energy: 30.3732523
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- temperature: 300.0000000
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free_energy: -10.2395868
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entropy: 138.5457731
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heat_capacity: 95.2399986
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energy: 31.3241451
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- temperature: 310.0000000
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free_energy: -11.6407600
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entropy: 141.6732884
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heat_capacity: 95.5185002
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energy: 32.2779594
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- temperature: 320.0000000
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free_energy: -13.0727498
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entropy: 144.7099463
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heat_capacity: 95.7723612
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energy: 33.2344330
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- temperature: 330.0000000
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free_energy: -14.5346724
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entropy: 147.6606249
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heat_capacity: 96.0043765
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energy: 34.1933339
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- temperature: 340.0000000
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free_energy: -16.0256908
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entropy: 150.5298429
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heat_capacity: 96.2169595
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energy: 35.1544558
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- temperature: 350.0000000
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free_energy: -17.5450117
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entropy: 153.3217913
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heat_capacity: 96.4122023
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energy: 36.1176153
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- temperature: 360.0000000
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free_energy: -19.0918820
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entropy: 156.0403617
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heat_capacity: 96.5919256
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energy: 37.0826481
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- temperature: 370.0000000
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free_energy: -20.6655864
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entropy: 158.6891724
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heat_capacity: 96.7577188
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energy: 38.0494074
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- temperature: 380.0000000
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free_energy: -22.2654442
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entropy: 161.2715920
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heat_capacity: 96.9109748
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energy: 39.0177608
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- temperature: 390.0000000
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free_energy: -23.8908074
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entropy: 163.7907605
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heat_capacity: 97.0529176
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energy: 39.9875892
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- temperature: 400.0000000
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free_energy: -25.5410584
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entropy: 166.2496085
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heat_capacity: 97.1846267
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energy: 40.9587850
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- temperature: 410.0000000
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free_energy: -27.2156077
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entropy: 168.6508743
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heat_capacity: 97.3070566
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energy: 41.9312508
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- temperature: 420.0000000
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free_energy: -28.9138925
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entropy: 170.9971203
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heat_capacity: 97.4210536
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energy: 42.9048980
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- temperature: 430.0000000
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free_energy: -30.6353747
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entropy: 173.2907465
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heat_capacity: 97.5273705
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energy: 43.8796463
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- temperature: 440.0000000
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free_energy: -32.3795395
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entropy: 175.5340037
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heat_capacity: 97.6266782
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energy: 44.8554221
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- temperature: 450.0000000
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free_energy: -34.1458939
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entropy: 177.7290054
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heat_capacity: 97.7195764
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energy: 45.8321585
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- temperature: 460.0000000
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free_energy: -35.9339654
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entropy: 179.8777380
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heat_capacity: 97.8066022
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energy: 46.8097941
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- temperature: 470.0000000
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free_energy: -37.7433007
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entropy: 181.9820708
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heat_capacity: 97.8882382
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energy: 47.7882726
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- temperature: 480.0000000
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free_energy: -39.5734647
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entropy: 184.0437646
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heat_capacity: 97.9649182
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energy: 48.7675423
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- temperature: 490.0000000
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free_energy: -41.4240394
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entropy: 186.0644799
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heat_capacity: 98.0370338
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energy: 49.7475557
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- temperature: 500.0000000
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free_energy: -43.2946230
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entropy: 188.0457838
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heat_capacity: 98.1049386
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energy: 50.7282689
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- temperature: 510.0000000
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free_energy: -45.1848287
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entropy: 189.9891572
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heat_capacity: 98.1689529
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energy: 51.7096415
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- temperature: 520.0000000
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free_energy: -47.0942843
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entropy: 191.8960007
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heat_capacity: 98.2293671
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energy: 52.6916360
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- temperature: 530.0000000
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free_energy: -49.0226314
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entropy: 193.7676398
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heat_capacity: 98.2864452
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energy: 53.6742177
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- temperature: 540.0000000
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free_energy: -50.9695240
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entropy: 195.6053307
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heat_capacity: 98.3404276
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energy: 54.6573546
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- temperature: 550.0000000
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free_energy: -52.9346288
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entropy: 197.4102645
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heat_capacity: 98.3915333
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energy: 55.6410167
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- temperature: 560.0000000
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free_energy: -54.9176239
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entropy: 199.1835718
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heat_capacity: 98.4399625
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energy: 56.6251763
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- temperature: 570.0000000
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free_energy: -56.9181984
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entropy: 200.9263264
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heat_capacity: 98.4858982
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energy: 57.6098076
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- temperature: 580.0000000
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free_energy: -58.9360520
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entropy: 202.6395492
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heat_capacity: 98.5295083
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energy: 58.5948866
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- temperature: 590.0000000
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free_energy: -60.9708942
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entropy: 204.3242114
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heat_capacity: 98.5709466
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energy: 59.5803906
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- temperature: 600.0000000
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free_energy: -63.0224441
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entropy: 205.9812380
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heat_capacity: 98.6103545
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energy: 60.5662987
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- temperature: 610.0000000
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free_energy: -65.0904298
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entropy: 207.6115100
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heat_capacity: 98.6478622
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energy: 61.5525913
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- temperature: 620.0000000
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free_energy: -67.1745879
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entropy: 209.2158676
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heat_capacity: 98.6835897
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energy: 62.5392500
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- temperature: 630.0000000
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free_energy: -69.2746634
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entropy: 210.7951126
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heat_capacity: 98.7176474
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energy: 63.5262576
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- temperature: 640.0000000
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free_energy: -71.3904090
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entropy: 212.3500105
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heat_capacity: 98.7501376
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energy: 64.5135978
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- temperature: 650.0000000
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free_energy: -73.5215849
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entropy: 213.8812928
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heat_capacity: 98.7811548
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energy: 65.5012554
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- temperature: 660.0000000
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free_energy: -75.6679585
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entropy: 215.3896586
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heat_capacity: 98.8107865
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energy: 66.4892162
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- temperature: 670.0000000
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free_energy: -77.8293039
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entropy: 216.8757772
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heat_capacity: 98.8391138
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energy: 67.4774668
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- temperature: 680.0000000
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free_energy: -80.0054020
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entropy: 218.3402888
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heat_capacity: 98.8662120
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energy: 68.4659944
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- temperature: 690.0000000
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free_energy: -82.1960397
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entropy: 219.7838071
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heat_capacity: 98.8921511
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energy: 69.4547872
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- temperature: 700.0000000
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free_energy: -84.4010101
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entropy: 221.2069199
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heat_capacity: 98.9169959
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energy: 70.4438338
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- temperature: 710.0000000
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free_energy: -86.6201120
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entropy: 222.6101910
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heat_capacity: 98.9408072
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energy: 71.4331236
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- temperature: 720.0000000
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free_energy: -88.8531496
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entropy: 223.9941615
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heat_capacity: 98.9636414
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energy: 72.4226467
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- temperature: 730.0000000
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free_energy: -91.0999326
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entropy: 225.3593507
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heat_capacity: 98.9855510
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energy: 73.4123934
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- temperature: 740.0000000
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free_energy: -93.3602757
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entropy: 226.7062574
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heat_capacity: 99.0065853
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energy: 74.4023548
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|
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- temperature: 750.0000000
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free_energy: -95.6339984
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entropy: 228.0353610
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heat_capacity: 99.0267902
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energy: 75.3925223
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|
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- temperature: 760.0000000
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free_energy: -97.9209251
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entropy: 229.3471224
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heat_capacity: 99.0462085
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energy: 76.3828880
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- temperature: 770.0000000
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free_energy: -100.2208845
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entropy: 230.6419851
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heat_capacity: 99.0648807
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energy: 77.3734440
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|
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- temperature: 780.0000000
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free_energy: -102.5337099
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entropy: 231.9203758
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heat_capacity: 99.0828443
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|
energy: 78.3641832
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|
|
- temperature: 790.0000000
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free_energy: -104.8592385
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entropy: 233.1827053
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|
heat_capacity: 99.1001346
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|
energy: 79.3550987
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|
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- temperature: 800.0000000
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free_energy: -107.1973118
|
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entropy: 234.4293694
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heat_capacity: 99.1167849
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energy: 80.3461838
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|
|
- temperature: 810.0000000
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free_energy: -109.5477750
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|
entropy: 235.6607497
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|
heat_capacity: 99.1328263
|
|
energy: 81.3374323
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|
|
|
- temperature: 820.0000000
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free_energy: -111.9104771
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|
entropy: 236.8772139
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heat_capacity: 99.1482882
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|
energy: 82.3288384
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|
|
- temperature: 830.0000000
|
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free_energy: -114.2852707
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entropy: 238.0791168
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|
heat_capacity: 99.1631979
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|
energy: 83.3203962
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|
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- temperature: 840.0000000
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free_energy: -116.6720120
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entropy: 239.2668007
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|
heat_capacity: 99.1775816
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energy: 84.3121006
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|
|
- temperature: 850.0000000
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free_energy: -119.0705604
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entropy: 240.4405960
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heat_capacity: 99.1914635
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energy: 85.3039462
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|
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- temperature: 860.0000000
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free_energy: -121.4807787
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entropy: 241.6008220
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heat_capacity: 99.2048668
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energy: 86.2959282
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|
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- temperature: 870.0000000
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free_energy: -123.9025327
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entropy: 242.7477870
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heat_capacity: 99.2178131
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energy: 87.2880420
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|
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- temperature: 880.0000000
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free_energy: -126.3356912
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entropy: 243.8817889
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heat_capacity: 99.2303230
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energy: 88.2802831
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|
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- temperature: 890.0000000
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free_energy: -128.7801262
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entropy: 245.0031160
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heat_capacity: 99.2424159
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energy: 89.2726471
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|
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- temperature: 900.0000000
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free_energy: -131.2357122
|
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entropy: 246.1120469
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heat_capacity: 99.2541100
|
|
energy: 90.2651300
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|
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- temperature: 910.0000000
|
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free_energy: -133.7023267
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entropy: 247.2088513
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|
heat_capacity: 99.2654226
|
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energy: 91.2577280
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|
|
|
- temperature: 920.0000000
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