mirror of https://github.com/phonopy/phonopy.git
5018 lines
130 KiB
Plaintext
5018 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: 17.7138414
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high_T_entropy: 353.1350245
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 17.7138414
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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: 17.7138414
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entropy: 0.0001086
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heat_capacity: 0.0004115
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- temperature: 4.0000000
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free_energy: 17.7138404
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entropy: 0.0010776
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heat_capacity: 0.0033266
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- temperature: 6.0000000
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free_energy: 17.7138360
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entropy: 0.0037165
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heat_capacity: 0.0112670
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- temperature: 8.0000000
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free_energy: 17.7138239
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entropy: 0.0088750
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heat_capacity: 0.0268252
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- temperature: 10.0000000
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free_energy: 17.7137982
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entropy: 0.0174239
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heat_capacity: 0.0527092
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- temperature: 12.0000000
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free_energy: 17.7137513
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entropy: 0.0302664
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heat_capacity: 0.0918089
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- temperature: 14.0000000
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free_energy: 17.7136736
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entropy: 0.0483543
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heat_capacity: 0.1473117
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- temperature: 16.0000000
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free_energy: 17.7135537
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entropy: 0.0727129
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heat_capacity: 0.2228883
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- temperature: 18.0000000
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free_energy: 17.7133778
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entropy: 0.1044769
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heat_capacity: 0.3229246
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- temperature: 20.0000000
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free_energy: 17.7131300
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entropy: 0.1449301
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heat_capacity: 0.4526942
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- temperature: 22.0000000
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free_energy: 17.7127914
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entropy: 0.1955342
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heat_capacity: 0.6183461
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- temperature: 24.0000000
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free_energy: 17.7123400
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entropy: 0.2579342
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heat_capacity: 0.8266594
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- temperature: 26.0000000
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free_energy: 17.7117506
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entropy: 0.3339343
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heat_capacity: 1.0846140
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- temperature: 28.0000000
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free_energy: 17.7109939
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entropy: 0.4254470
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heat_capacity: 1.3988854
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- temperature: 30.0000000
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free_energy: 17.7100371
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entropy: 0.5344256
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heat_capacity: 1.7753721
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- temperature: 32.0000000
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free_energy: 17.7088433
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entropy: 0.6627911
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heat_capacity: 2.2188307
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- temperature: 34.0000000
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free_energy: 17.7073718
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entropy: 0.8123629
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heat_capacity: 2.7326524
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- temperature: 36.0000000
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free_energy: 17.7055786
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entropy: 0.9848016
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heat_capacity: 3.3187777
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- temperature: 38.0000000
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free_energy: 17.7034164
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entropy: 1.1815646
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heat_capacity: 3.9777271
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- temperature: 40.0000000
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free_energy: 17.7008353
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entropy: 1.4038779
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heat_capacity: 4.7087143
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- temperature: 42.0000000
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free_energy: 17.6977832
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entropy: 1.6527209
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heat_capacity: 5.5098112
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- temperature: 44.0000000
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free_energy: 17.6942062
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entropy: 1.9288241
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heat_capacity: 6.3781378
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- temperature: 46.0000000
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free_energy: 17.6900494
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entropy: 2.2326747
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heat_capacity: 7.3100560
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- temperature: 48.0000000
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free_energy: 17.6852569
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entropy: 2.5645303
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heat_capacity: 8.3013549
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- temperature: 50.0000000
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free_energy: 17.6797726
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entropy: 2.9244359
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heat_capacity: 9.3474184
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- temperature: 52.0000000
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free_energy: 17.6735405
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entropy: 3.3122450
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heat_capacity: 10.4433722
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- temperature: 54.0000000
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free_energy: 17.6665052
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entropy: 3.7276404
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heat_capacity: 11.5842082
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- temperature: 56.0000000
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free_energy: 17.6586119
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entropy: 4.1701567
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heat_capacity: 12.7648874
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- temperature: 58.0000000
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free_energy: 17.6498069
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entropy: 4.6392014
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heat_capacity: 13.9804234
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- temperature: 60.0000000
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free_energy: 17.6400378
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entropy: 5.1340748
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heat_capacity: 15.2259480
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- temperature: 62.0000000
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free_energy: 17.6292539
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entropy: 5.6539891
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heat_capacity: 16.4967611
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- temperature: 64.0000000
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free_energy: 17.6174058
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entropy: 6.1980854
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heat_capacity: 17.7883690
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- temperature: 66.0000000
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free_energy: 17.6044460
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entropy: 6.7654495
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heat_capacity: 19.0965103
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- temperature: 68.0000000
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free_energy: 17.5903291
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entropy: 7.3551254
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heat_capacity: 20.4171742
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- temperature: 70.0000000
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free_energy: 17.5750113
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entropy: 7.9661275
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heat_capacity: 21.7466111
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- temperature: 72.0000000
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free_energy: 17.5584510
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entropy: 8.5974521
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heat_capacity: 23.0813367
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- temperature: 74.0000000
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free_energy: 17.5406086
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entropy: 9.2480855
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heat_capacity: 24.4181326
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- temperature: 76.0000000
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free_energy: 17.5214465
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entropy: 9.9170134
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heat_capacity: 25.7540423
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- temperature: 78.0000000
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free_energy: 17.5009291
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entropy: 10.6032267
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heat_capacity: 27.0863647
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- temperature: 80.0000000
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free_energy: 17.4790227
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entropy: 11.3057276
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heat_capacity: 28.4126453
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- temperature: 82.0000000
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free_energy: 17.4556959
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entropy: 12.0235349
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heat_capacity: 29.7306662
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- temperature: 84.0000000
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free_energy: 17.4309190
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entropy: 12.7556874
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heat_capacity: 31.0384343
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- temperature: 86.0000000
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free_energy: 17.4046642
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entropy: 13.5012472
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heat_capacity: 32.3341697
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- temperature: 88.0000000
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free_energy: 17.3769057
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entropy: 14.2593029
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heat_capacity: 33.6162925
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- temperature: 90.0000000
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free_energy: 17.3476193
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entropy: 15.0289709
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heat_capacity: 34.8834107
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- temperature: 92.0000000
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free_energy: 17.3167827
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entropy: 15.8093971
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heat_capacity: 36.1343068
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- temperature: 94.0000000
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free_energy: 17.2843751
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entropy: 16.5997585
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heat_capacity: 37.3679261
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- temperature: 96.0000000
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free_energy: 17.2503775
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entropy: 17.3992630
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heat_capacity: 38.5833639
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- temperature: 98.0000000
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free_energy: 17.2147724
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entropy: 18.2071506
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heat_capacity: 39.7798539
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- temperature: 100.0000000
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free_energy: 17.1775438
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entropy: 19.0226930
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heat_capacity: 40.9567569
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- temperature: 102.0000000
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free_energy: 17.1386770
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entropy: 19.8451940
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heat_capacity: 42.1135501
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- temperature: 104.0000000
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free_energy: 17.0981588
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entropy: 20.6739884
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heat_capacity: 43.2498167
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- temperature: 106.0000000
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free_energy: 17.0559773
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entropy: 21.5084422
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heat_capacity: 44.3652364
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- temperature: 108.0000000
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free_energy: 17.0121217
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entropy: 22.3479520
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heat_capacity: 45.4595764
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- temperature: 110.0000000
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free_energy: 16.9665825
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entropy: 23.1919438
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heat_capacity: 46.5326825
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- temperature: 112.0000000
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free_energy: 16.9193513
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entropy: 24.0398726
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heat_capacity: 47.5844719
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- temperature: 114.0000000
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free_energy: 16.8704207
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entropy: 24.8912215
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heat_capacity: 48.6149253
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- temperature: 116.0000000
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free_energy: 16.8197845
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entropy: 25.7455007
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heat_capacity: 49.6240803
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- temperature: 118.0000000
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free_energy: 16.7674371
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entropy: 26.6022464
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heat_capacity: 50.6120250
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- temperature: 120.0000000
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free_energy: 16.7133741
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entropy: 27.4610205
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heat_capacity: 51.5788925
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- temperature: 122.0000000
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free_energy: 16.6575919
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entropy: 28.3214088
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heat_capacity: 52.5248553
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- temperature: 124.0000000
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free_energy: 16.6000877
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entropy: 29.1830204
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heat_capacity: 53.4501206
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- temperature: 126.0000000
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free_energy: 16.5408593
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entropy: 30.0454870
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heat_capacity: 54.3549256
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- temperature: 128.0000000
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free_energy: 16.4799054
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entropy: 30.9084614
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heat_capacity: 55.2395338
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- temperature: 130.0000000
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free_energy: 16.4172253
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entropy: 31.7716168
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heat_capacity: 56.1042312
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- temperature: 132.0000000
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free_energy: 16.3528190
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entropy: 32.6346462
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heat_capacity: 56.9493226
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- temperature: 134.0000000
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free_energy: 16.2866870
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entropy: 33.4972607
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heat_capacity: 57.7751291
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- temperature: 136.0000000
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free_energy: 16.2188304
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entropy: 34.3591894
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heat_capacity: 58.5819849
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- temperature: 138.0000000
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free_energy: 16.1492509
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entropy: 35.2201782
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heat_capacity: 59.3702351
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- temperature: 140.0000000
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free_energy: 16.0779505
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entropy: 36.0799890
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heat_capacity: 60.1402334
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- temperature: 142.0000000
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free_energy: 16.0049319
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entropy: 36.9383988
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heat_capacity: 60.8923401
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- temperature: 144.0000000
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free_energy: 15.9301980
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entropy: 37.7951990
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heat_capacity: 61.6269200
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- temperature: 146.0000000
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free_energy: 15.8537523
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entropy: 38.6501949
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heat_capacity: 62.3443416
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- temperature: 148.0000000
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free_energy: 15.7755985
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entropy: 39.5032046
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heat_capacity: 63.0449747
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- temperature: 150.0000000
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free_energy: 15.6957409
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entropy: 40.3540586
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heat_capacity: 63.7291899
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- temperature: 152.0000000
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free_energy: 15.6141838
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entropy: 41.2025990
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heat_capacity: 64.3973570
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- temperature: 154.0000000
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free_energy: 15.5309321
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entropy: 42.0486787
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heat_capacity: 65.0498442
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- temperature: 156.0000000
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free_energy: 15.4459909
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entropy: 42.8921615
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heat_capacity: 65.6870175
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- temperature: 158.0000000
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free_energy: 15.3593653
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entropy: 43.7329206
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heat_capacity: 66.3092393
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- temperature: 160.0000000
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free_energy: 15.2710611
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entropy: 44.5708388
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heat_capacity: 66.9168685
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- temperature: 162.0000000
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free_energy: 15.1810839
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entropy: 45.4058076
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heat_capacity: 67.5102592
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- temperature: 164.0000000
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free_energy: 15.0894399
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entropy: 46.2377267
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heat_capacity: 68.0897609
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- temperature: 166.0000000
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free_energy: 14.9961351
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entropy: 47.0665039
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heat_capacity: 68.6557175
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- temperature: 168.0000000
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free_energy: 14.9011760
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entropy: 47.8920542
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heat_capacity: 69.2084674
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- temperature: 170.0000000
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free_energy: 14.8045691
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entropy: 48.7142997
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heat_capacity: 69.7483429
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- temperature: 172.0000000
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free_energy: 14.7063211
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entropy: 49.5331690
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heat_capacity: 70.2756702
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|
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- temperature: 174.0000000
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free_energy: 14.6064387
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entropy: 50.3485969
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heat_capacity: 70.7907690
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- temperature: 176.0000000
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free_energy: 14.5049290
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entropy: 51.1605242
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heat_capacity: 71.2939526
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- temperature: 178.0000000
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free_energy: 14.4017990
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entropy: 51.9688970
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heat_capacity: 71.7855276
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|
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- temperature: 180.0000000
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free_energy: 14.2970558
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entropy: 52.7736667
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heat_capacity: 72.2657937
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- temperature: 182.0000000
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free_energy: 14.1907067
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entropy: 53.5747897
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heat_capacity: 72.7350440
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|
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- temperature: 184.0000000
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free_energy: 14.0827591
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entropy: 54.3722268
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heat_capacity: 73.1935648
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|
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- temperature: 186.0000000
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free_energy: 13.9732203
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entropy: 55.1659433
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heat_capacity: 73.6416357
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- temperature: 188.0000000
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free_energy: 13.8620978
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entropy: 55.9559083
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heat_capacity: 74.0795293
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|
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- temperature: 190.0000000
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free_energy: 13.7493992
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entropy: 56.7420951
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heat_capacity: 74.5075117
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|
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- temperature: 192.0000000
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free_energy: 13.6351320
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entropy: 57.5244803
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heat_capacity: 74.9258422
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|
|
- temperature: 194.0000000
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free_energy: 13.5193038
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|
entropy: 58.3030441
|
|
heat_capacity: 75.3347736
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|
|
|
- temperature: 196.0000000
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free_energy: 13.4019224
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entropy: 59.0777696
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heat_capacity: 75.7345521
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|
|
|
- temperature: 198.0000000
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free_energy: 13.2829953
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|
entropy: 59.8486431
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|
heat_capacity: 76.1254176
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|
|
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- temperature: 200.0000000
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free_energy: 13.1625304
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|
entropy: 60.6156536
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heat_capacity: 76.5076035
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|
|
|
- temperature: 202.0000000
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free_energy: 13.0405353
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|
entropy: 61.3787928
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|
heat_capacity: 76.8813372
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|
|
|
- temperature: 204.0000000
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free_energy: 12.9170178
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|
entropy: 62.1380547
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|
heat_capacity: 77.2468399
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|
|
|
- temperature: 206.0000000
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free_energy: 12.7919857
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entropy: 62.8934359
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|
heat_capacity: 77.6043267
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|
|
|
- temperature: 208.0000000
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|
free_energy: 12.6654466
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entropy: 63.6449347
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heat_capacity: 77.9540071
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|
|
- temperature: 210.0000000
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free_energy: 12.5374085
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entropy: 64.3925519
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heat_capacity: 78.2960847
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|
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- temperature: 212.0000000
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free_energy: 12.4078790
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entropy: 65.1362898
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heat_capacity: 78.6307574
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|
|
|
- temperature: 214.0000000
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free_energy: 12.2768659
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entropy: 65.8761528
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|
heat_capacity: 78.9582178
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|
|
|
- temperature: 216.0000000
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free_energy: 12.1443770
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entropy: 66.6121466
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heat_capacity: 79.2786531
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|
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- temperature: 218.0000000
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free_energy: 12.0104199
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entropy: 67.3442787
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heat_capacity: 79.5922452
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|
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- temperature: 220.0000000
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free_energy: 11.8750024
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entropy: 68.0725579
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heat_capacity: 79.8991711
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|
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- temperature: 222.0000000
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free_energy: 11.7381322
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entropy: 68.7969945
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|
heat_capacity: 80.1996025
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|
|
|
- temperature: 224.0000000
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free_energy: 11.5998170
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entropy: 69.5175998
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heat_capacity: 80.4937065
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|
|
|
- temperature: 226.0000000
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free_energy: 11.4600644
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entropy: 70.2343865
|
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heat_capacity: 80.7816456
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