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: 49.3630487614
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num_modes: 96000
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num_integrated_modes: 96000
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zero_point_energy: 10.4337038
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high_T_entropy: 404.8589776
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 10.4337038
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 10.4337038
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- temperature: 10.0000000
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free_energy: 10.4335636
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entropy: 0.0584184
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heat_capacity: 0.1846458
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energy: 10.4341478
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- temperature: 20.0000000
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free_energy: 10.4310062
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entropy: 0.6018305
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heat_capacity: 2.1745825
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energy: 10.4430428
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- temperature: 30.0000000
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free_energy: 10.4166982
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entropy: 2.5729132
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heat_capacity: 8.8365880
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energy: 10.4938856
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- temperature: 40.0000000
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free_energy: 10.3729466
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entropy: 6.4925665
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heat_capacity: 19.3098084
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energy: 10.6326492
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- temperature: 50.0000000
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free_energy: 10.2813989
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entropy: 12.0395067
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heat_capacity: 30.8143309
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energy: 10.8833742
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- temperature: 60.0000000
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free_energy: 10.1287092
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entropy: 18.6244172
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heat_capacity: 41.5291445
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energy: 11.2461742
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- temperature: 70.0000000
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free_energy: 9.9071618
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entropy: 25.7394857
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heat_capacity: 50.7543933
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energy: 11.7089258
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- temperature: 80.0000000
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free_energy: 9.6133382
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entropy: 33.0333707
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heat_capacity: 58.4109409
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energy: 12.2560079
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- temperature: 90.0000000
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free_energy: 9.2466382
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entropy: 40.2871193
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heat_capacity: 64.6695388
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energy: 12.8724790
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- temperature: 100.0000000
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free_energy: 8.8081596
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entropy: 47.3736577
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heat_capacity: 69.7656088
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energy: 13.5455254
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- temperature: 110.0000000
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free_energy: 8.2999540
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entropy: 54.2246873
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heat_capacity: 73.9240014
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energy: 14.2646696
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- temperature: 120.0000000
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free_energy: 7.7245606
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entropy: 60.8079876
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heat_capacity: 77.3352498
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energy: 15.0215191
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- temperature: 130.0000000
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free_energy: 7.0847236
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entropy: 67.1128896
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heat_capacity: 80.1527960
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energy: 15.8093992
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- temperature: 140.0000000
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free_energy: 6.3832253
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entropy: 73.1412598
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heat_capacity: 82.4974627
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energy: 16.6230017
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- temperature: 150.0000000
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free_energy: 5.6227909
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entropy: 78.9019866
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heat_capacity: 84.4635691
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energy: 17.4580889
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- temperature: 160.0000000
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free_energy: 4.8060360
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entropy: 84.4076379
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heat_capacity: 86.1246488
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energy: 18.3112581
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- temperature: 170.0000000
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free_energy: 3.9354410
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entropy: 89.6724536
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heat_capacity: 87.5381880
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energy: 19.1797581
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- temperature: 180.0000000
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free_energy: 3.0133407
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entropy: 94.7111537
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heat_capacity: 88.7493528
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energy: 20.0613483
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- temperature: 190.0000000
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free_energy: 2.0419232
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entropy: 99.5382484
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heat_capacity: 89.7938506
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energy: 20.9541904
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- temperature: 200.0000000
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free_energy: 1.0232346
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entropy: 104.1676529
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heat_capacity: 90.7001041
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energy: 21.8567651
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- temperature: 210.0000000
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free_energy: -0.0408147
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entropy: 108.6124897
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heat_capacity: 91.4908980
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energy: 22.7678081
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- temperature: 220.0000000
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free_energy: -1.1484409
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entropy: 112.8850039
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heat_capacity: 92.1846264
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energy: 23.6862599
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- temperature: 230.0000000
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free_energy: -2.2979783
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entropy: 116.9965459
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heat_capacity: 92.7962427
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energy: 24.6112272
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- temperature: 240.0000000
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free_energy: -3.4878703
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entropy: 120.9575933
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heat_capacity: 93.3379852
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energy: 25.5419521
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- temperature: 250.0000000
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free_energy: -4.7166608
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entropy: 124.7777944
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heat_capacity: 93.8199354
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energy: 26.4777878
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- temperature: 260.0000000
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free_energy: -5.9829863
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entropy: 128.4660225
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heat_capacity: 94.2504498
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energy: 27.4181795
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- temperature: 270.0000000
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free_energy: -7.2855686
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entropy: 132.0304345
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heat_capacity: 94.6364962
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energy: 28.3626487
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- temperature: 280.0000000
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free_energy: -8.6232074
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entropy: 135.4785292
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heat_capacity: 94.9839176
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energy: 29.3107808
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- temperature: 290.0000000
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free_energy: -9.9947745
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entropy: 138.8172046
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heat_capacity: 95.2976398
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energy: 30.2622148
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- temperature: 300.0000000
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free_energy: -11.3992079
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entropy: 142.0528107
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heat_capacity: 95.5818372
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energy: 31.2166353
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- temperature: 310.0000000
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free_energy: -12.8355067
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entropy: 145.1911992
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heat_capacity: 95.8400639
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energy: 32.1737651
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- temperature: 320.0000000
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free_energy: -14.3027259
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entropy: 148.2377689
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heat_capacity: 96.0753607
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energy: 33.1333601
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- temperature: 330.0000000
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free_energy: -15.7999727
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entropy: 151.1975069
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heat_capacity: 96.2903401
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energy: 34.0952046
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- temperature: 340.0000000
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free_energy: -17.3264020
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entropy: 154.0750259
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heat_capacity: 96.4872559
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energy: 35.0591068
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- temperature: 350.0000000
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free_energy: -18.8812134
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entropy: 156.8745984
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heat_capacity: 96.6680608
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energy: 36.0248960
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- temperature: 360.0000000
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free_energy: -20.4636474
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entropy: 159.6001872
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heat_capacity: 96.8344524
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energy: 36.9924200
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- temperature: 370.0000000
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free_energy: -22.0729828
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entropy: 162.2554725
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heat_capacity: 96.9879123
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energy: 37.9615420
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- temperature: 380.0000000
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free_energy: -23.7085340
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entropy: 164.8438774
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heat_capacity: 97.1297376
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energy: 38.9321394
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- temperature: 390.0000000
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free_energy: -25.3696481
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entropy: 167.3685894
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heat_capacity: 97.2610680
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energy: 39.9041018
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- temperature: 400.0000000
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free_energy: -27.0557034
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entropy: 169.8325814
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heat_capacity: 97.3829078
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energy: 40.8773292
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- temperature: 410.0000000
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free_energy: -28.7661066
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entropy: 172.2386289
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heat_capacity: 97.4961448
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energy: 41.8517313
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- temperature: 420.0000000
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free_energy: -30.5002915
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entropy: 174.5893274
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heat_capacity: 97.6015656
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energy: 42.8272260
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- temperature: 430.0000000
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free_energy: -32.2577168
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entropy: 176.8871061
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heat_capacity: 97.6998699
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energy: 43.8037389
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- temperature: 440.0000000
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free_energy: -34.0378648
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entropy: 179.1342422
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heat_capacity: 97.7916807
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energy: 44.7812018
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- temperature: 450.0000000
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free_energy: -35.8402399
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entropy: 181.3328725
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heat_capacity: 97.8775551
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energy: 45.7595527
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- temperature: 460.0000000
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free_energy: -37.6643673
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entropy: 183.4850044
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heat_capacity: 97.9579916
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energy: 46.7387348
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- temperature: 470.0000000
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free_energy: -39.5097913
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entropy: 185.5925260
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heat_capacity: 98.0334379
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energy: 47.7186959
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- temperature: 480.0000000
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free_energy: -41.3760750
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entropy: 187.6572151
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heat_capacity: 98.1042966
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energy: 48.6993882
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- temperature: 490.0000000
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free_energy: -43.2627985
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entropy: 189.6807474
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heat_capacity: 98.1709310
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energy: 49.6807678
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- temperature: 500.0000000
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free_energy: -45.1695581
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entropy: 191.6647039
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heat_capacity: 98.2336688
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energy: 50.6627939
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- temperature: 510.0000000
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free_energy: -47.0959656
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entropy: 193.6105779
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heat_capacity: 98.2928070
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energy: 51.6454291
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- temperature: 520.0000000
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free_energy: -49.0416474
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entropy: 195.5197814
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heat_capacity: 98.3486148
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energy: 52.6286389
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- temperature: 530.0000000
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free_energy: -51.0062435
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entropy: 197.3936502
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heat_capacity: 98.4013369
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energy: 53.6123912
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- temperature: 540.0000000
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free_energy: -52.9894068
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entropy: 199.2334499
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heat_capacity: 98.4511958
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energy: 54.5966561
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- temperature: 550.0000000
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free_energy: -54.9908029
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entropy: 201.0403802
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heat_capacity: 98.4983945
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energy: 55.5814062
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- temperature: 560.0000000
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free_energy: -57.0101087
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entropy: 202.8155793
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heat_capacity: 98.5431183
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energy: 56.5666158
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- temperature: 570.0000000
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free_energy: -59.0470123
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entropy: 204.5601284
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heat_capacity: 98.5855369
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energy: 57.5522609
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- temperature: 580.0000000
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free_energy: -61.1012125
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entropy: 206.2750549
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heat_capacity: 98.6258055
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energy: 58.5383193
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- temperature: 590.0000000
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free_energy: -63.1724179
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entropy: 207.9613360
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heat_capacity: 98.6640666
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energy: 59.5247703
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- temperature: 600.0000000
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free_energy: -65.2603469
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entropy: 209.6199021
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heat_capacity: 98.7004511
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energy: 60.5115944
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- temperature: 610.0000000
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free_energy: -67.3647266
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entropy: 211.2516394
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heat_capacity: 98.7350795
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energy: 61.4987735
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- temperature: 620.0000000
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free_energy: -69.4852930
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entropy: 212.8573928
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heat_capacity: 98.7680626
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energy: 62.4862905
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- temperature: 630.0000000
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free_energy: -71.6217905
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entropy: 214.4379684
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heat_capacity: 98.7995028
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energy: 63.4741296
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- temperature: 640.0000000
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free_energy: -73.7739710
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entropy: 215.9941356
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heat_capacity: 98.8294947
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energy: 64.4622757
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- temperature: 650.0000000
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free_energy: -75.9415943
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entropy: 217.5266296
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heat_capacity: 98.8581257
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energy: 65.4507149
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- temperature: 660.0000000
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free_energy: -78.1244271
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entropy: 219.0361531
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heat_capacity: 98.8854766
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energy: 66.4394340
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- temperature: 670.0000000
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free_energy: -80.3222430
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entropy: 220.5233784
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heat_capacity: 98.9116226
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energy: 67.4284205
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- temperature: 680.0000000
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free_energy: -82.5348225
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entropy: 221.9889487
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heat_capacity: 98.9366332
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energy: 68.4176627
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- temperature: 690.0000000
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free_energy: -84.7619519
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entropy: 223.4334803
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heat_capacity: 98.9605730
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energy: 69.4071496
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- temperature: 700.0000000
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free_energy: -87.0034239
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entropy: 224.8575638
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heat_capacity: 98.9835023
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energy: 70.3968707
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- temperature: 710.0000000
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free_energy: -89.2590369
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entropy: 226.2617652
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heat_capacity: 99.0054771
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energy: 71.3868164
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- temperature: 720.0000000
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free_energy: -91.5285947
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entropy: 227.6466278
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heat_capacity: 99.0265494
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energy: 72.3769773
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- temperature: 730.0000000
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free_energy: -93.8119067
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entropy: 229.0126730
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heat_capacity: 99.0467679
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energy: 73.3673446
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- temperature: 740.0000000
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free_energy: -96.1087872
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entropy: 230.3604015
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heat_capacity: 99.0661781
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energy: 74.3579099
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|
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- temperature: 750.0000000
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free_energy: -98.4190553
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entropy: 231.6902945
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heat_capacity: 99.0848224
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energy: 75.3486656
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|
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- temperature: 760.0000000
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free_energy: -100.7425351
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entropy: 233.0028146
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heat_capacity: 99.1027405
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energy: 76.3396040
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- temperature: 770.0000000
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free_energy: -103.0790552
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entropy: 234.2984068
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heat_capacity: 99.1199695
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energy: 77.3307181
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|
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- temperature: 780.0000000
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free_energy: -105.4284483
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entropy: 235.5774993
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heat_capacity: 99.1365444
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|
energy: 78.3220012
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|
|
- temperature: 790.0000000
|
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free_energy: -107.7905515
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entropy: 236.8405043
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|
heat_capacity: 99.1524978
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|
energy: 79.3134469
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|
|
- temperature: 800.0000000
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free_energy: -110.1652061
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entropy: 238.0878190
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heat_capacity: 99.1678602
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|
energy: 80.3050492
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|
|
- temperature: 810.0000000
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free_energy: -112.5522569
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|
entropy: 239.3198261
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|
heat_capacity: 99.1826606
|
|
energy: 81.2968022
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|
|
|
- temperature: 820.0000000
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free_energy: -114.9515528
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entropy: 240.5368944
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|
heat_capacity: 99.1969258
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|
energy: 82.2887006
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|
|
- temperature: 830.0000000
|
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free_energy: -117.3629462
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entropy: 241.7393798
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heat_capacity: 99.2106815
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energy: 83.2807390
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|
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- temperature: 840.0000000
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free_energy: -119.7862929
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entropy: 242.9276256
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|
heat_capacity: 99.2239515
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|
energy: 84.2729126
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|
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- temperature: 850.0000000
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free_energy: -122.2214523
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entropy: 244.1019634
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heat_capacity: 99.2367585
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energy: 85.2652165
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|
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- temperature: 860.0000000
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free_energy: -124.6682869
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entropy: 245.2627130
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heat_capacity: 99.2491236
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energy: 86.2576463
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- temperature: 870.0000000
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free_energy: -127.1266623
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entropy: 246.4101838
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heat_capacity: 99.2610669
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energy: 87.2501976
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|
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- temperature: 880.0000000
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free_energy: -129.5964473
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entropy: 247.5446746
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heat_capacity: 99.2726075
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energy: 88.2428663
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|
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- temperature: 890.0000000
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free_energy: -132.0775135
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entropy: 248.6664741
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heat_capacity: 99.2837631
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energy: 89.2356485
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|
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- temperature: 900.0000000
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free_energy: -134.5697354
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entropy: 249.7758620
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|
heat_capacity: 99.2945507
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|
energy: 90.2285403
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|
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- temperature: 910.0000000
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free_energy: -137.0729903
|
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entropy: 250.8731083
|
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heat_capacity: 99.3049863
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energy: 91.2215383
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