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: 50.2605586587
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num_modes: 96000
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num_integrated_modes: 96000
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zero_point_energy: 10.0480240
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high_T_entropy: 408.3869359
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 10.0480240
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 10.0480240
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- temperature: 10.0000000
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free_energy: 10.0478792
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entropy: 0.0605285
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heat_capacity: 0.1924412
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energy: 10.0484844
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- temperature: 20.0000000
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free_energy: 10.0451721
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entropy: 0.6447828
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heat_capacity: 2.3730973
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energy: 10.0580678
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- temperature: 30.0000000
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free_energy: 10.0296399
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entropy: 2.8050690
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heat_capacity: 9.6690159
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energy: 10.1137920
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- temperature: 40.0000000
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free_energy: 9.9819570
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entropy: 7.0645441
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heat_capacity: 20.8484794
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energy: 10.2645387
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- temperature: 50.0000000
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free_energy: 9.8827106
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entropy: 13.0095662
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heat_capacity: 32.8105761
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energy: 10.5331889
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- temperature: 60.0000000
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free_energy: 9.7183716
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entropy: 19.9780492
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heat_capacity: 43.7060241
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energy: 10.9170545
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- temperature: 70.0000000
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free_energy: 9.4815600
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entropy: 27.4297550
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heat_capacity: 52.9210329
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energy: 11.4016429
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- temperature: 80.0000000
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free_energy: 9.1693765
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entropy: 35.0062542
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heat_capacity: 60.4630408
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energy: 11.9698768
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- temperature: 90.0000000
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free_energy: 8.7817456
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entropy: 42.4926932
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heat_capacity: 66.5612196
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energy: 12.6060880
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- temperature: 100.0000000
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free_energy: 8.3202274
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entropy: 49.7696085
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heat_capacity: 71.4844420
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energy: 13.2971883
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- temperature: 110.0000000
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free_energy: 7.7872573
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entropy: 56.7764987
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heat_capacity: 75.4747423
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energy: 14.0326721
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- temperature: 120.0000000
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free_energy: 7.1856844
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entropy: 63.4879572
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heat_capacity: 78.7304686
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energy: 14.8042393
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- temperature: 130.0000000
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free_energy: 6.5185011
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entropy: 69.8988961
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heat_capacity: 81.4078463
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energy: 15.6053576
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- temperature: 140.0000000
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free_energy: 5.7886878
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entropy: 76.0156224
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heat_capacity: 83.6279362
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energy: 16.4308750
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- temperature: 150.0000000
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free_energy: 4.9991284
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entropy: 81.8505146
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heat_capacity: 85.4841051
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energy: 17.2767056
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- temperature: 160.0000000
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free_energy: 4.1525661
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entropy: 87.4188752
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heat_capacity: 87.0484583
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energy: 18.1395861
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- temperature: 170.0000000
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free_energy: 3.2515847
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entropy: 92.7370891
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heat_capacity: 88.3769395
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energy: 19.0168898
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- temperature: 180.0000000
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free_energy: 2.2986034
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entropy: 97.8215664
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heat_capacity: 89.5132322
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energy: 19.9064853
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- temperature: 190.0000000
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free_energy: 1.2958796
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entropy: 102.6881558
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heat_capacity: 90.4916951
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energy: 20.8066292
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- temperature: 200.0000000
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free_energy: 0.2455165
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entropy: 107.3518400
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heat_capacity: 91.3395607
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energy: 21.7158845
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- temperature: 210.0000000
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free_energy: -0.8505276
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entropy: 111.8265983
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heat_capacity: 92.0785797
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energy: 22.6330580
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- temperature: 220.0000000
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free_energy: -1.9904290
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entropy: 116.1253680
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heat_capacity: 92.7262576
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energy: 23.5571520
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- temperature: 230.0000000
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free_energy: -3.1724882
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entropy: 120.2600629
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heat_capacity: 93.2967871
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energy: 24.4873263
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- temperature: 240.0000000
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free_energy: -4.3951199
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entropy: 124.2416220
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heat_capacity: 93.8017568
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energy: 25.4228694
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- temperature: 250.0000000
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free_energy: -5.6568437
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entropy: 128.0800741
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heat_capacity: 94.2506938
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energy: 26.3631748
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- temperature: 260.0000000
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free_energy: -6.9562751
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entropy: 131.7846076
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heat_capacity: 94.6514809
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energy: 27.3077229
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- temperature: 270.0000000
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free_energy: -8.2921176
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entropy: 135.3636427
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heat_capacity: 95.0106804
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energy: 28.2560660
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- temperature: 280.0000000
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free_energy: -9.6631554
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entropy: 138.8248990
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heat_capacity: 95.3337876
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energy: 29.2078163
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- temperature: 290.0000000
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free_energy: -11.0682466
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entropy: 142.1754605
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heat_capacity: 95.6254295
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energy: 30.1626369
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- temperature: 300.0000000
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free_energy: -12.5063174
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entropy: 145.4218350
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heat_capacity: 95.8895227
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energy: 31.1202332
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- temperature: 310.0000000
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free_energy: -13.9763560
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entropy: 148.5700088
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heat_capacity: 96.1293986
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energy: 32.0803467
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- temperature: 320.0000000
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free_energy: -15.4774086
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entropy: 151.6254955
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heat_capacity: 96.3479046
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energy: 33.0427499
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- temperature: 330.0000000
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free_energy: -17.0085740
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entropy: 154.5933810
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heat_capacity: 96.5474852
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energy: 34.0072417
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- temperature: 340.0000000
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free_energy: -18.5689999
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entropy: 157.4783634
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heat_capacity: 96.7302478
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energy: 34.9736436
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- temperature: 350.0000000
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free_energy: -20.1578794
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entropy: 160.2847891
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heat_capacity: 96.8980167
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energy: 35.9417967
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- temperature: 360.0000000
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free_energy: -21.7744473
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entropy: 163.0166850
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heat_capacity: 97.0523772
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energy: 36.9115593
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- temperature: 370.0000000
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free_energy: -23.4179772
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entropy: 165.6777876
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heat_capacity: 97.1947118
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energy: 37.8828042
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- temperature: 380.0000000
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free_energy: -25.0877787
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entropy: 168.2715689
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heat_capacity: 97.3262304
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energy: 38.8554175
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- temperature: 390.0000000
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free_energy: -26.7831950
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entropy: 170.8012597
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heat_capacity: 97.4479955
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energy: 39.8292963
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- temperature: 400.0000000
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free_energy: -28.5036003
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entropy: 173.2698708
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heat_capacity: 97.5609429
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energy: 40.8043480
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- temperature: 410.0000000
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free_energy: -30.2483982
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entropy: 175.6802115
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heat_capacity: 97.6658995
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energy: 41.7804886
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- temperature: 420.0000000
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free_energy: -32.0170191
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entropy: 178.0349069
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heat_capacity: 97.7635980
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energy: 42.7576418
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- temperature: 430.0000000
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free_energy: -33.8089190
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entropy: 180.3364128
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heat_capacity: 97.8546893
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energy: 43.7357385
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- temperature: 440.0000000
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free_energy: -35.6235777
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entropy: 182.5870301
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heat_capacity: 97.9397533
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energy: 44.7147155
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- temperature: 450.0000000
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free_energy: -37.4604972
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entropy: 184.7889165
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heat_capacity: 98.0193080
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energy: 45.6945152
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- temperature: 460.0000000
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free_energy: -39.3192004
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entropy: 186.9440983
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heat_capacity: 98.0938172
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energy: 46.6750849
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- temperature: 470.0000000
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free_energy: -41.1992298
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entropy: 189.0544808
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heat_capacity: 98.1636969
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energy: 47.6563761
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- temperature: 480.0000000
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free_energy: -43.1001467
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entropy: 191.1218568
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heat_capacity: 98.2293214
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energy: 48.6383446
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- temperature: 490.0000000
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free_energy: -45.0215293
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entropy: 193.1479158
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heat_capacity: 98.2910282
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energy: 49.6209495
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- temperature: 500.0000000
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free_energy: -46.9629726
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entropy: 195.1342514
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heat_capacity: 98.3491218
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energy: 50.6041531
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- temperature: 510.0000000
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free_energy: -48.9240869
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entropy: 197.0823681
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heat_capacity: 98.4038780
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energy: 51.5879208
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- temperature: 520.0000000
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free_energy: -50.9044973
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entropy: 198.9936879
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heat_capacity: 98.4555468
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energy: 52.5722204
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- temperature: 530.0000000
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free_energy: -52.9038425
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entropy: 200.8695561
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heat_capacity: 98.5043553
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energy: 53.5570222
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- temperature: 540.0000000
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free_energy: -54.9217745
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entropy: 202.7112466
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heat_capacity: 98.5505101
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energy: 54.5422987
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- temperature: 550.0000000
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free_energy: -56.9579575
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entropy: 204.5199668
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heat_capacity: 98.5941997
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energy: 55.5280242
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- temperature: 560.0000000
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free_energy: -59.0120677
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entropy: 206.2968621
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heat_capacity: 98.6355961
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energy: 56.5141750
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- temperature: 570.0000000
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free_energy: -61.0837923
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entropy: 208.0430199
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heat_capacity: 98.6748565
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energy: 57.5007290
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- temperature: 580.0000000
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free_energy: -63.1728291
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entropy: 209.7594735
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heat_capacity: 98.7121250
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energy: 58.4876655
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- temperature: 590.0000000
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free_energy: -65.2788861
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entropy: 211.4472057
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heat_capacity: 98.7475338
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energy: 59.4749653
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- temperature: 600.0000000
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free_energy: -67.4016806
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entropy: 213.1071517
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heat_capacity: 98.7812043
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energy: 60.4626104
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- temperature: 610.0000000
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free_energy: -69.5409395
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entropy: 214.7402023
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heat_capacity: 98.8132482
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energy: 61.4505840
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- temperature: 620.0000000
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free_energy: -71.6963979
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entropy: 216.3472067
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heat_capacity: 98.8437684
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energy: 62.4388703
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- temperature: 630.0000000
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free_energy: -73.8677995
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entropy: 217.9289747
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heat_capacity: 98.8728597
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energy: 63.4274546
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- temperature: 640.0000000
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free_energy: -76.0548958
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entropy: 219.4862794
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heat_capacity: 98.9006097
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energy: 64.4163230
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- temperature: 650.0000000
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free_energy: -78.2574460
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entropy: 221.0198593
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heat_capacity: 98.9270996
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energy: 65.4054626
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- temperature: 660.0000000
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free_energy: -80.4752163
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entropy: 222.5304202
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heat_capacity: 98.9524043
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energy: 66.3948610
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- temperature: 670.0000000
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free_energy: -82.7079799
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entropy: 224.0186371
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heat_capacity: 98.9765933
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energy: 67.3845069
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- temperature: 680.0000000
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free_energy: -84.9555167
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entropy: 225.4851560
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heat_capacity: 98.9997312
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energy: 68.3743894
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- temperature: 690.0000000
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free_energy: -87.2176128
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entropy: 226.9305957
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heat_capacity: 99.0218779
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energy: 69.3644983
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- temperature: 700.0000000
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free_energy: -89.4940603
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entropy: 228.3555488
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heat_capacity: 99.0430890
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energy: 70.3548238
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- temperature: 710.0000000
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free_energy: -91.7846574
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entropy: 229.7605837
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heat_capacity: 99.0634165
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energy: 71.3453571
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- temperature: 720.0000000
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free_energy: -94.0892074
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entropy: 231.1462456
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heat_capacity: 99.0829087
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energy: 72.3360894
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- temperature: 730.0000000
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free_energy: -96.4075194
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entropy: 232.5130576
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heat_capacity: 99.1016107
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energy: 73.3270126
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|
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- temperature: 740.0000000
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free_energy: -98.7394074
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entropy: 233.8615223
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heat_capacity: 99.1195645
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energy: 74.3181191
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|
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- temperature: 750.0000000
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free_energy: -101.0846903
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entropy: 235.1921225
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heat_capacity: 99.1368094
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energy: 75.3094016
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|
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- temperature: 760.0000000
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free_energy: -103.4431919
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entropy: 236.5053223
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heat_capacity: 99.1533823
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energy: 76.3008531
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- temperature: 770.0000000
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free_energy: -105.8147403
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entropy: 237.8015680
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heat_capacity: 99.1693176
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energy: 77.2924671
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|
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- temperature: 780.0000000
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free_energy: -108.1991682
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entropy: 239.0812892
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heat_capacity: 99.1846474
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|
energy: 78.2842374
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|
|
- temperature: 790.0000000
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free_energy: -110.5963124
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entropy: 240.3448993
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|
heat_capacity: 99.1994021
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|
energy: 79.2761581
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|
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- temperature: 800.0000000
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free_energy: -113.0060138
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entropy: 241.5927967
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heat_capacity: 99.2136100
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energy: 80.2682236
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|
|
|
- temperature: 810.0000000
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free_energy: -115.4281172
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|
entropy: 242.8253651
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|
heat_capacity: 99.2272977
|
|
energy: 81.2604286
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|
|
|
- temperature: 820.0000000
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free_energy: -117.8624712
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|
entropy: 244.0429745
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|
heat_capacity: 99.2404904
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|
energy: 82.2527679
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|
|
- temperature: 830.0000000
|
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free_energy: -120.3089280
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entropy: 245.2459817
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|
heat_capacity: 99.2532116
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energy: 83.2452368
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- temperature: 840.0000000
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free_energy: -122.7673433
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entropy: 246.4347309
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|
heat_capacity: 99.2654834
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|
energy: 84.2378307
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|
|
- temperature: 850.0000000
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free_energy: -125.2375762
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entropy: 247.6095544
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heat_capacity: 99.2773268
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energy: 85.2305451
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- temperature: 860.0000000
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free_energy: -127.7194891
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entropy: 248.7707731
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heat_capacity: 99.2887615
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energy: 86.2233758
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- temperature: 870.0000000
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free_energy: -130.2129474
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entropy: 249.9186969
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heat_capacity: 99.2998059
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energy: 87.2163190
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|
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- temperature: 880.0000000
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free_energy: -132.7178197
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entropy: 251.0536254
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heat_capacity: 99.3104777
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energy: 88.2093707
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|
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- temperature: 890.0000000
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free_energy: -135.2339775
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entropy: 252.1758482
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heat_capacity: 99.3207934
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energy: 89.2025273
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|
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- temperature: 900.0000000
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free_energy: -137.7612952
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entropy: 253.2856452
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|
heat_capacity: 99.3307686
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|
energy: 90.1957854
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|
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- temperature: 910.0000000
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free_energy: -140.2996499
|
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entropy: 254.3832874
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heat_capacity: 99.3404182
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energy: 91.1891416
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