mirror of https://github.com/phonopy/phonopy.git
1282 lines
34 KiB
Plaintext
1282 lines
34 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: 8
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num_modes: 192000
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num_integrated_modes: 192000
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zero_point_energy: 44.0266389
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high_T_entropy: 673.3456158
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 44.0266389
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 44.0266389
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- temperature: 10.0000000
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free_energy: 44.0265673
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entropy: 0.0300111
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heat_capacity: 0.0932956
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energy: 44.0268674
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- temperature: 20.0000000
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free_energy: 44.0253429
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entropy: 0.2777042
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heat_capacity: 0.9573664
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energy: 44.0308970
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- temperature: 30.0000000
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free_energy: 44.0188134
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entropy: 1.1887728
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heat_capacity: 4.3054666
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energy: 44.0544766
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- temperature: 40.0000000
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free_energy: 43.9976910
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entropy: 3.2444866
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heat_capacity: 10.7206885
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energy: 44.1274705
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- temperature: 50.0000000
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free_energy: 43.9498955
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entropy: 6.4997791
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heat_capacity: 18.9480734
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energy: 44.2748845
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- temperature: 60.0000000
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free_energy: 43.8644238
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entropy: 10.7366016
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heat_capacity: 27.8561247
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energy: 44.5086199
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- temperature: 70.0000000
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free_energy: 43.7327049
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entropy: 15.7132813
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heat_capacity: 36.9631437
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energy: 44.8326346
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- temperature: 80.0000000
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free_energy: 43.5483074
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entropy: 21.2470157
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heat_capacity: 46.1276137
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energy: 45.2480687
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- temperature: 90.0000000
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free_energy: 43.3063405
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entropy: 27.2090434
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heat_capacity: 55.2813621
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energy: 45.7551544
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- temperature: 100.0000000
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free_energy: 43.0030203
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entropy: 33.5035105
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heat_capacity: 64.3370030
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energy: 46.3533713
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- temperature: 110.0000000
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free_energy: 42.6354227
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entropy: 40.0525946
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heat_capacity: 73.1868299
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energy: 47.0412081
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- temperature: 120.0000000
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free_energy: 42.2013437
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entropy: 46.7893539
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heat_capacity: 81.7248048
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energy: 47.8160662
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- temperature: 130.0000000
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free_energy: 41.6992064
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entropy: 53.6551155
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heat_capacity: 89.8638656
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energy: 48.6743715
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- temperature: 140.0000000
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free_energy: 41.1279826
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entropy: 60.5987557
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heat_capacity: 97.5432975
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energy: 49.6118084
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- temperature: 150.0000000
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free_energy: 40.4871185
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entropy: 67.5764633
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heat_capacity: 104.7286694
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energy: 50.6235880
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- temperature: 160.0000000
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free_energy: 39.7764632
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entropy: 74.5514347
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heat_capacity: 111.4078943
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energy: 51.7046928
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- temperature: 170.0000000
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free_energy: 38.9962006
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entropy: 81.4933742
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heat_capacity: 117.5860051
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energy: 52.8500742
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- temperature: 180.0000000
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free_energy: 38.1467879
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entropy: 88.3778373
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heat_capacity: 123.2800900
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energy: 54.0547986
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- temperature: 190.0000000
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free_energy: 37.2289004
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entropy: 95.1854982
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heat_capacity: 128.5150196
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energy: 55.3141450
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- temperature: 200.0000000
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free_energy: 36.2433842
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entropy: 101.9014094
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heat_capacity: 133.3201264
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energy: 56.6236660
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- temperature: 210.0000000
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free_energy: 35.1912159
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entropy: 108.5143020
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heat_capacity: 137.7267744
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energy: 57.9792193
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- temperature: 220.0000000
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free_energy: 34.0734692
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entropy: 115.0159540
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heat_capacity: 141.7666651
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energy: 59.3769791
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- temperature: 230.0000000
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free_energy: 32.8912869
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entropy: 121.4006364
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heat_capacity: 145.4707155
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energy: 60.8134333
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- temperature: 240.0000000
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free_energy: 31.6458589
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entropy: 127.6646389
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heat_capacity: 148.8683589
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energy: 62.2853723
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- temperature: 250.0000000
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free_energy: 30.3384035
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entropy: 133.8058707
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heat_capacity: 151.9871478
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energy: 63.7898712
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- temperature: 260.0000000
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free_energy: 28.9701535
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entropy: 139.8235283
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heat_capacity: 154.8525665
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energy: 65.3242709
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- temperature: 270.0000000
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free_energy: 27.5423443
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entropy: 145.7178216
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heat_capacity: 157.4879820
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energy: 66.8861561
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- temperature: 280.0000000
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free_energy: 26.0562050
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entropy: 151.4897500
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heat_capacity: 159.9146870
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energy: 68.4733350
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- temperature: 290.0000000
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free_energy: 24.5129519
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entropy: 157.1409202
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heat_capacity: 162.1519965
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energy: 70.0838187
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- temperature: 300.0000000
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free_energy: 22.9137823
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entropy: 162.6733991
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heat_capacity: 164.2173765
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energy: 71.7158021
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- temperature: 310.0000000
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free_energy: 21.2598715
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entropy: 168.0895947
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heat_capacity: 166.1265867
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energy: 73.3676459
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- temperature: 320.0000000
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free_energy: 19.5523692
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entropy: 173.3921610
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heat_capacity: 167.8938276
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energy: 75.0378607
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- temperature: 330.0000000
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free_energy: 17.7923977
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entropy: 178.5839221
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heat_capacity: 169.5318853
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energy: 76.7250920
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- temperature: 340.0000000
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free_energy: 15.9810503
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entropy: 183.6678116
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heat_capacity: 171.0522679
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energy: 78.4281063
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- temperature: 350.0000000
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free_energy: 14.1193910
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entropy: 188.6468248
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heat_capacity: 172.4653347
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energy: 80.1457797
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- temperature: 360.0000000
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free_energy: 12.2084534
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entropy: 193.5239808
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heat_capacity: 173.7804138
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energy: 81.8770865
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- temperature: 370.0000000
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free_energy: 10.2492409
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entropy: 198.3022935
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heat_capacity: 175.0059092
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energy: 83.6210895
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- temperature: 380.0000000
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free_energy: 8.2427270
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entropy: 202.9847483
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heat_capacity: 176.1493988
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energy: 85.3769314
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- temperature: 390.0000000
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free_energy: 6.1898556
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entropy: 207.5742855
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heat_capacity: 177.2177209
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energy: 87.1438270
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- temperature: 400.0000000
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free_energy: 4.0915414
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entropy: 212.0737862
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heat_capacity: 178.2170533
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energy: 88.9210559
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- temperature: 410.0000000
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free_energy: 1.9486706
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entropy: 216.4860636
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heat_capacity: 179.1529825
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energy: 90.7079567
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- temperature: 420.0000000
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free_energy: -0.2378982
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entropy: 220.8138556
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heat_capacity: 180.0305664
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energy: 92.5039211
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- temperature: 430.0000000
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free_energy: -2.4673337
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entropy: 225.0598201
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heat_capacity: 180.8543897
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energy: 94.3083889
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- temperature: 440.0000000
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free_energy: -4.7388305
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entropy: 229.2265320
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heat_capacity: 181.6286132
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energy: 96.1208436
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- temperature: 450.0000000
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free_energy: -7.0516085
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entropy: 233.3164822
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heat_capacity: 182.3570179
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energy: 97.9408085
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- temperature: 460.0000000
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free_energy: -9.4049123
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entropy: 237.3320762
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heat_capacity: 183.0430436
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energy: 99.7678428
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- temperature: 470.0000000
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free_energy: -11.7980099
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entropy: 241.2756351
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heat_capacity: 183.6898240
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energy: 101.6015386
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- temperature: 480.0000000
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free_energy: -14.2301923
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entropy: 245.1493965
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heat_capacity: 184.3002174
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energy: 103.4415180
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- temperature: 490.0000000
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free_energy: -16.7007724
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entropy: 248.9555158
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heat_capacity: 184.8768342
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energy: 105.2874303
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- temperature: 500.0000000
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free_energy: -19.2090841
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entropy: 252.6960683
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heat_capacity: 185.4220612
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energy: 107.1389500
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- temperature: 510.0000000
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free_energy: -21.7544819
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entropy: 256.3730512
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heat_capacity: 185.9380839
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energy: 108.9957742
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- temperature: 520.0000000
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free_energy: -24.3363396
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entropy: 259.9883860
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heat_capacity: 186.4269053
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energy: 110.8576211
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- temperature: 530.0000000
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free_energy: -26.9540503
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entropy: 263.5439209
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heat_capacity: 186.8903640
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energy: 112.7242278
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- temperature: 540.0000000
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free_energy: -29.6070247
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entropy: 267.0414335
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heat_capacity: 187.3301492
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energy: 114.5953495
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- temperature: 550.0000000
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free_energy: -32.2946912
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entropy: 270.4826333
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heat_capacity: 187.7478150
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energy: 116.4707571
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- temperature: 560.0000000
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free_energy: -35.0164951
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entropy: 273.8691641
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heat_capacity: 188.1447925
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energy: 118.3502368
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- temperature: 570.0000000
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free_energy: -37.7718976
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entropy: 277.2026069
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heat_capacity: 188.5224013
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energy: 120.2335884
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- temperature: 580.0000000
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free_energy: -40.5603754
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entropy: 280.4844822
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heat_capacity: 188.8818596
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energy: 122.1206243
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- temperature: 590.0000000
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free_energy: -43.3814202
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entropy: 283.7162526
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heat_capacity: 189.2242929
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energy: 124.0111688
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- temperature: 600.0000000
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free_energy: -46.2345381
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entropy: 286.8993250
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heat_capacity: 189.5507424
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energy: 125.9050569
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- temperature: 610.0000000
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free_energy: -49.1192489
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entropy: 290.0350533
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heat_capacity: 189.8621722
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energy: 127.8021336
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- temperature: 620.0000000
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free_energy: -52.0350857
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entropy: 293.1247403
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heat_capacity: 190.1594761
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energy: 129.7022533
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- temperature: 630.0000000
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free_energy: -54.9815944
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entropy: 296.1696401
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heat_capacity: 190.4434832
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energy: 131.6052788
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- temperature: 640.0000000
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free_energy: -57.9583332
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entropy: 299.1709600
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heat_capacity: 190.7149639
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energy: 133.5110812
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- temperature: 650.0000000
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free_energy: -60.9648722
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entropy: 302.1298630
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heat_capacity: 190.9746341
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energy: 135.4195388
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- temperature: 660.0000000
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free_energy: -64.0007928
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entropy: 305.0474691
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heat_capacity: 191.2231602
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energy: 137.3305367
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- temperature: 670.0000000
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free_energy: -67.0656875
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entropy: 307.9248573
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heat_capacity: 191.4611629
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energy: 139.2439669
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- temperature: 680.0000000
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free_energy: -70.1591594
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entropy: 310.7630680
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heat_capacity: 191.6892207
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energy: 141.1597269
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- temperature: 690.0000000
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free_energy: -73.2808217
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entropy: 313.5631038
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heat_capacity: 191.9078735
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energy: 143.0777200
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|
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- temperature: 700.0000000
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free_energy: -76.4302974
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entropy: 316.3259316
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heat_capacity: 192.1176255
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energy: 144.9978547
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|
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- temperature: 710.0000000
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free_energy: -79.6072194
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entropy: 319.0524841
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heat_capacity: 192.3189479
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energy: 146.9200444
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|
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- temperature: 720.0000000
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free_energy: -82.8112292
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entropy: 321.7436614
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heat_capacity: 192.5122816
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energy: 148.8442070
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|
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- temperature: 730.0000000
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free_energy: -86.0419776
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entropy: 324.4003320
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heat_capacity: 192.6980393
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energy: 150.7702647
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|
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- temperature: 740.0000000
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free_energy: -89.2991236
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entropy: 327.0233344
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heat_capacity: 192.8766076
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energy: 152.6981438
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|
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- temperature: 750.0000000
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free_energy: -92.5823347
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entropy: 329.6134785
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heat_capacity: 193.0483491
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energy: 154.6277741
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|
|
- temperature: 760.0000000
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free_energy: -95.8912863
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entropy: 332.1715467
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heat_capacity: 193.2136041
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energy: 156.5590892
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|
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- temperature: 770.0000000
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free_energy: -99.2256613
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entropy: 334.6982947
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heat_capacity: 193.3726921
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energy: 158.4920257
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|
|
- temperature: 780.0000000
|
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free_energy: -102.5851502
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entropy: 337.1944534
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heat_capacity: 193.5259133
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|
energy: 160.4265235
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|
|
|
- temperature: 790.0000000
|
|
free_energy: -105.9694507
|
|
entropy: 339.6607292
|
|
heat_capacity: 193.6735503
|
|
energy: 162.3625253
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|
|
|
- temperature: 800.0000000
|
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free_energy: -109.3782675
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entropy: 342.0978053
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|
heat_capacity: 193.8158686
|
|
energy: 164.2999767
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|
|
|
- temperature: 810.0000000
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free_energy: -112.8113117
|
|
entropy: 344.5063426
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|
heat_capacity: 193.9531186
|
|
energy: 166.2388258
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|
|
|
- temperature: 820.0000000
|
|
free_energy: -116.2683013
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|
entropy: 346.8869809
|
|
heat_capacity: 194.0855362
|
|
energy: 168.1790230
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|
|
|
- temperature: 830.0000000
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free_energy: -119.7489604
|
|
entropy: 349.2403392
|
|
heat_capacity: 194.2133438
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|
energy: 170.1205212
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|
|
- temperature: 840.0000000
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free_energy: -123.2530192
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entropy: 351.5670171
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|
heat_capacity: 194.3367511
|
|
energy: 172.0632752
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|
|
- temperature: 850.0000000
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free_energy: -126.7802138
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entropy: 353.8675952
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|
heat_capacity: 194.4559564
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|
energy: 174.0072422
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|
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- temperature: 860.0000000
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free_energy: -130.3302860
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entropy: 356.1426360
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heat_capacity: 194.5711469
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|
energy: 175.9523810
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|
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- temperature: 870.0000000
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free_energy: -133.9029832
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entropy: 358.3926845
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heat_capacity: 194.6824995
|
|
energy: 177.8986523
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|
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- temperature: 880.0000000
|
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free_energy: -137.4980581
|
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entropy: 360.6182691
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|
heat_capacity: 194.7901817
|
|
energy: 179.8460187
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|
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- temperature: 890.0000000
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free_energy: -141.1152687
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entropy: 362.8199022
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heat_capacity: 194.8943519
|
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energy: 181.7944443
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|
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- temperature: 900.0000000
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free_energy: -144.7543780
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entropy: 364.9980806
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heat_capacity: 194.9951601
|
|
energy: 183.7438946
|
|
|
|
- temperature: 910.0000000
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free_energy: -148.4151537
|
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entropy: 367.1532862
|
|
heat_capacity: 195.0927486
|
|
energy: 185.6943367
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|
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- temperature: 920.0000000
|
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free_energy: -152.0973687
|
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entropy: 369.2859869
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entropy: 509.1646719
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energy: 377.1464220
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entropy: 511.2762668
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heat_capacity: 198.4992305
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energy: 379.1313588
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|
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free_energy: -592.2987903
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entropy: 512.3237875
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heat_capacity: 198.5101852
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energy: 381.1164060
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|
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free_energy: -597.4272431
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entropy: 513.3658665
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heat_capacity: 198.5209693
|
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energy: 383.1015619
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free_energy: -602.5660897
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entropy: 514.4025597
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heat_capacity: 198.5315863
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energy: 385.0868248
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entropy: 515.4339221
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heat_capacity: 198.5420396
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energy: 387.0721931
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free_energy: -612.8747506
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entropy: 516.4600081
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heat_capacity: 198.5523327
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energy: 389.0576651
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entropy: 517.4808710
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heat_capacity: 198.5624687
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energy: 391.0432392
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free_energy: -623.2243508
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entropy: 518.4965636
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heat_capacity: 198.5724508
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energy: 393.0289139
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entropy: 519.5071377
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heat_capacity: 198.5822821
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energy: 395.0146877
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entropy: 520.5126443
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heat_capacity: 198.5919657
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entropy: 521.5131338
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