mirror of https://github.com/phonopy/phonopy.git
5019 lines
130 KiB
Plaintext
5019 lines
130 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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zero_point_energy: 15.7603709
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high_T_entropy: 365.0134418
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 15.7603709
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entropy: 0.0000000
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heat_capacity: 0.0000000
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- temperature: 2.0000000
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free_energy: 15.7603709
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entropy: 0.0001903
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heat_capacity: 0.0006589
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- temperature: 4.0000000
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free_energy: 15.7603693
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entropy: 0.0017261
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heat_capacity: 0.0052693
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- temperature: 6.0000000
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free_energy: 15.7603622
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entropy: 0.0059012
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heat_capacity: 0.0178103
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- temperature: 8.0000000
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free_energy: 15.7603430
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entropy: 0.0140454
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heat_capacity: 0.0423065
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- temperature: 10.0000000
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free_energy: 15.7603025
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entropy: 0.0275103
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heat_capacity: 0.0829250
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- temperature: 12.0000000
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free_energy: 15.7602285
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entropy: 0.0476905
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heat_capacity: 0.1441218
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- temperature: 14.0000000
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free_energy: 15.7601062
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entropy: 0.0760614
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heat_capacity: 0.2309269
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- temperature: 16.0000000
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free_energy: 15.7599177
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entropy: 0.1142390
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heat_capacity: 0.3493541
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- temperature: 18.0000000
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free_energy: 15.7596415
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entropy: 0.1640516
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heat_capacity: 0.5067459
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- temperature: 20.0000000
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free_energy: 15.7592524
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entropy: 0.2275949
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heat_capacity: 0.7117749
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- temperature: 22.0000000
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free_energy: 15.7587204
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entropy: 0.3072389
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heat_capacity: 0.9739841
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- temperature: 24.0000000
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free_energy: 15.7580110
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entropy: 0.4055750
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heat_capacity: 1.3029894
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- temperature: 26.0000000
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free_energy: 15.7570839
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entropy: 0.5253159
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heat_capacity: 1.7075893
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- temperature: 28.0000000
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free_energy: 15.7558936
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entropy: 0.6691699
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heat_capacity: 2.1950055
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- temperature: 30.0000000
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free_energy: 15.7543894
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entropy: 0.8397136
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heat_capacity: 2.7703828
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- temperature: 32.0000000
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free_energy: 15.7525154
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entropy: 1.0392842
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heat_capacity: 3.4365746
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- temperature: 34.0000000
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free_energy: 15.7502115
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entropy: 1.2698979
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heat_capacity: 4.1941734
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- temperature: 36.0000000
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free_energy: 15.7474140
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entropy: 1.5331995
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heat_capacity: 5.0417159
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- temperature: 38.0000000
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free_energy: 15.7440561
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entropy: 1.8304389
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heat_capacity: 5.9759903
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- temperature: 40.0000000
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free_energy: 15.7400691
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entropy: 2.1624718
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heat_capacity: 6.9923846
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- temperature: 42.0000000
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free_energy: 15.7353827
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entropy: 2.5297765
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heat_capacity: 8.0852336
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- temperature: 44.0000000
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free_energy: 15.7299263
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entropy: 2.9324826
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heat_capacity: 9.2481388
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- temperature: 46.0000000
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free_energy: 15.7236293
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entropy: 3.3704070
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heat_capacity: 10.4742454
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- temperature: 48.0000000
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free_energy: 15.7164215
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entropy: 3.8430925
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heat_capacity: 11.7564748
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- temperature: 50.0000000
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free_energy: 15.7082342
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entropy: 4.3498475
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heat_capacity: 13.0877110
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- temperature: 52.0000000
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free_energy: 15.6990000
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entropy: 4.8897845
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heat_capacity: 14.4609464
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- temperature: 54.0000000
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free_energy: 15.6886536
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entropy: 5.4618554
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heat_capacity: 15.8693925
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- temperature: 56.0000000
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free_energy: 15.6771320
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entropy: 6.0648851
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heat_capacity: 17.3065600
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- temperature: 58.0000000
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free_energy: 15.6643743
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entropy: 6.6976002
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heat_capacity: 18.7663148
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- temperature: 60.0000000
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free_energy: 15.6503227
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entropy: 7.3586557
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heat_capacity: 20.2429145
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- temperature: 62.0000000
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free_energy: 15.6349217
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entropy: 8.0466569
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heat_capacity: 21.7310290
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- temperature: 64.0000000
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free_energy: 15.6181190
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entropy: 8.7601796
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heat_capacity: 23.2257491
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- temperature: 66.0000000
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free_energy: 15.5998649
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entropy: 9.4977864
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heat_capacity: 24.7225857
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- temperature: 68.0000000
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free_energy: 15.5801128
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entropy: 10.2580406
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heat_capacity: 26.2174617
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- temperature: 70.0000000
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free_energy: 15.5588186
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entropy: 11.0395184
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heat_capacity: 27.7066992
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- temperature: 72.0000000
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free_energy: 15.5359415
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entropy: 11.8408178
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heat_capacity: 29.1870024
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- temperature: 74.0000000
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free_energy: 15.5114431
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entropy: 12.6605669
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heat_capacity: 30.6554382
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- temperature: 76.0000000
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free_energy: 15.4852878
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entropy: 13.4974298
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heat_capacity: 32.1094149
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- temperature: 78.0000000
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free_energy: 15.4574428
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entropy: 14.3501117
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heat_capacity: 33.5466602
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- temperature: 80.0000000
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free_energy: 15.4278777
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entropy: 15.2173623
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heat_capacity: 34.9651989
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- temperature: 82.0000000
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free_energy: 15.3965644
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entropy: 16.0979787
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heat_capacity: 36.3633299
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- temperature: 84.0000000
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free_energy: 15.3634776
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entropy: 16.9908070
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heat_capacity: 37.7396052
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- temperature: 86.0000000
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free_energy: 15.3285938
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entropy: 17.8947433
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heat_capacity: 39.0928078
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- temperature: 88.0000000
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free_energy: 15.2918919
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entropy: 18.8087345
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heat_capacity: 40.4219315
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- temperature: 90.0000000
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free_energy: 15.2533528
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entropy: 19.7317780
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heat_capacity: 41.7261617
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- temperature: 92.0000000
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free_energy: 15.2129594
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entropy: 20.6629214
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heat_capacity: 43.0048568
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- temperature: 94.0000000
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free_energy: 15.1706964
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entropy: 21.6012615
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heat_capacity: 44.2575308
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- temperature: 96.0000000
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free_energy: 15.1265501
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entropy: 22.5459436
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heat_capacity: 45.4838378
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- temperature: 98.0000000
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free_energy: 15.0805089
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entropy: 23.4961599
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heat_capacity: 46.6835563
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- temperature: 100.0000000
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free_energy: 15.0325623
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entropy: 24.4511483
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heat_capacity: 47.8565759
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- temperature: 102.0000000
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free_energy: 14.9827016
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entropy: 25.4101907
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heat_capacity: 49.0028844
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- temperature: 104.0000000
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free_energy: 14.9309193
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entropy: 26.3726117
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heat_capacity: 50.1225560
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- temperature: 106.0000000
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free_energy: 14.8772093
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entropy: 27.3377764
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heat_capacity: 51.2157409
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- temperature: 108.0000000
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free_energy: 14.8215668
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entropy: 28.3050889
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heat_capacity: 52.2826551
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- temperature: 110.0000000
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free_energy: 14.7639879
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entropy: 29.2739909
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heat_capacity: 53.3235721
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- temperature: 112.0000000
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free_energy: 14.7044701
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entropy: 30.2439594
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heat_capacity: 54.3388144
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- temperature: 114.0000000
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free_energy: 14.6430117
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entropy: 31.2145053
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heat_capacity: 55.3287465
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- temperature: 116.0000000
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free_energy: 14.5796120
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entropy: 32.1851718
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heat_capacity: 56.2937684
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- temperature: 118.0000000
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free_energy: 14.5142712
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entropy: 33.1555325
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heat_capacity: 57.2343096
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- temperature: 120.0000000
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free_energy: 14.4469903
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entropy: 34.1251901
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heat_capacity: 58.1508240
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- temperature: 122.0000000
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free_energy: 14.3777712
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entropy: 35.0937744
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heat_capacity: 59.0437851
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- temperature: 124.0000000
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free_energy: 14.3066162
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entropy: 36.0609413
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heat_capacity: 59.9136819
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- temperature: 126.0000000
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free_energy: 14.2335286
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entropy: 37.0263712
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heat_capacity: 60.7610151
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- temperature: 128.0000000
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free_energy: 14.1585121
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entropy: 37.9897673
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heat_capacity: 61.5862939
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- temperature: 130.0000000
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free_energy: 14.0815710
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entropy: 38.9508547
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heat_capacity: 62.3900332
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- temperature: 132.0000000
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free_energy: 14.0027103
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entropy: 39.9093791
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heat_capacity: 63.1727509
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- temperature: 134.0000000
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free_energy: 13.9219354
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entropy: 40.8651052
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heat_capacity: 63.9349655
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- temperature: 136.0000000
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free_energy: 13.8392519
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entropy: 41.8178161
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heat_capacity: 64.6771947
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- temperature: 138.0000000
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free_energy: 13.7546663
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entropy: 42.7673117
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heat_capacity: 65.3999533
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- temperature: 140.0000000
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free_energy: 13.6681850
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entropy: 43.7134081
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heat_capacity: 66.1037516
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- temperature: 142.0000000
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free_energy: 13.5798150
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entropy: 44.6559364
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heat_capacity: 66.7890947
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- temperature: 144.0000000
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free_energy: 13.4895637
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entropy: 45.5947417
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heat_capacity: 67.4564809
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- temperature: 146.0000000
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free_energy: 13.3974386
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entropy: 46.5296825
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heat_capacity: 68.1064013
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- temperature: 148.0000000
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free_energy: 13.3034476
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entropy: 47.4606295
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heat_capacity: 68.7393383
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- temperature: 150.0000000
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free_energy: 13.2075988
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entropy: 48.3874651
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heat_capacity: 69.3557659
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- temperature: 152.0000000
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free_energy: 13.1099006
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entropy: 49.3100827
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heat_capacity: 69.9561486
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- temperature: 154.0000000
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free_energy: 13.0103614
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entropy: 50.2283859
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heat_capacity: 70.5409409
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- temperature: 156.0000000
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free_energy: 12.9089900
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entropy: 51.1422875
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heat_capacity: 71.1105876
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- temperature: 158.0000000
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free_energy: 12.8057952
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entropy: 52.0517097
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heat_capacity: 71.6655228
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- temperature: 160.0000000
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free_energy: 12.7007862
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entropy: 52.9565827
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heat_capacity: 72.2061706
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- temperature: 162.0000000
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free_energy: 12.5939720
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entropy: 53.8568446
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heat_capacity: 72.7329440
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- temperature: 164.0000000
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free_energy: 12.4853619
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entropy: 54.7524408
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heat_capacity: 73.2462458
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- temperature: 166.0000000
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free_energy: 12.3749653
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entropy: 55.6433235
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heat_capacity: 73.7464680
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- temperature: 168.0000000
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free_energy: 12.2627918
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entropy: 56.5294513
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heat_capacity: 74.2339919
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- temperature: 170.0000000
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free_energy: 12.1488507
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entropy: 57.4107886
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heat_capacity: 74.7091886
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- temperature: 172.0000000
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free_energy: 12.0331518
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entropy: 58.2873054
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heat_capacity: 75.1724184
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|
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- temperature: 174.0000000
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free_energy: 11.9157047
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entropy: 59.1589769
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heat_capacity: 75.6240316
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- temperature: 176.0000000
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free_energy: 11.7965192
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entropy: 60.0257830
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heat_capacity: 76.0643682
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|
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- temperature: 178.0000000
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free_energy: 11.6756049
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entropy: 60.8877081
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heat_capacity: 76.4937586
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|
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- temperature: 180.0000000
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free_energy: 11.5529716
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entropy: 61.7447407
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heat_capacity: 76.9125228
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|
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- temperature: 182.0000000
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free_energy: 11.4286292
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entropy: 62.5968733
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heat_capacity: 77.3209718
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|
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- temperature: 184.0000000
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free_energy: 11.3025874
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entropy: 63.4441020
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heat_capacity: 77.7194069
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|
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- temperature: 186.0000000
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free_energy: 11.1748560
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entropy: 64.2864260
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heat_capacity: 78.1081204
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|
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- temperature: 188.0000000
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free_energy: 11.0454449
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entropy: 65.1238478
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heat_capacity: 78.4873954
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|
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- temperature: 190.0000000
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free_energy: 10.9143639
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entropy: 65.9563728
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heat_capacity: 78.8575066
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|
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- temperature: 192.0000000
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free_energy: 10.7816227
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entropy: 66.7840089
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heat_capacity: 79.2187199
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|
|
- temperature: 194.0000000
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free_energy: 10.6472311
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|
entropy: 67.6067667
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|
heat_capacity: 79.5712932
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|
|
|
- temperature: 196.0000000
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free_energy: 10.5111989
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entropy: 68.4246588
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heat_capacity: 79.9154761
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|
|
|
- temperature: 198.0000000
|
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free_energy: 10.3735357
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|
entropy: 69.2377001
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|
heat_capacity: 80.2515105
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|
|
|
- temperature: 200.0000000
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free_energy: 10.2342513
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|
entropy: 70.0459073
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|
heat_capacity: 80.5796307
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|
|
|
- temperature: 202.0000000
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|
free_energy: 10.0933553
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|
entropy: 70.8492991
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|
heat_capacity: 80.9000636
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|
|
|
- temperature: 204.0000000
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free_energy: 9.9508573
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entropy: 71.6478958
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|
heat_capacity: 81.2130290
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|
|
|
- temperature: 206.0000000
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free_energy: 9.8067669
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entropy: 72.4417190
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|
heat_capacity: 81.5187396
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|
|
|
- temperature: 208.0000000
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|
free_energy: 9.6610936
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|
entropy: 73.2307919
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|
heat_capacity: 81.8174015
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|
|
|
- temperature: 210.0000000
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|
free_energy: 9.5138469
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entropy: 74.0151389
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heat_capacity: 82.1092142
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|
|
- temperature: 212.0000000
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free_energy: 9.3650362
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entropy: 74.7947856
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heat_capacity: 82.3943710
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|
|
|
- temperature: 214.0000000
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free_energy: 9.2146708
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entropy: 75.5697587
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|
heat_capacity: 82.6730590
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|
|
|
- temperature: 216.0000000
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free_energy: 9.0627602
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entropy: 76.3400858
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|
heat_capacity: 82.9454594
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|
|
- temperature: 218.0000000
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free_energy: 8.9093136
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entropy: 77.1057954
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heat_capacity: 83.2117476
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|
|
- temperature: 220.0000000
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free_energy: 8.7543401
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entropy: 77.8669167
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heat_capacity: 83.4720935
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|
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- temperature: 222.0000000
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free_energy: 8.5978490
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entropy: 78.6234799
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|
heat_capacity: 83.7266617
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|
|
|
- temperature: 224.0000000
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free_energy: 8.4398492
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entropy: 79.3755156
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|
heat_capacity: 83.9756115
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|
|
|
- temperature: 226.0000000
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free_energy: 8.2803499
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entropy: 80.1230549
|
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heat_capacity: 84.2190972
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