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: 46.6705189090
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num_modes: 96000
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num_integrated_modes: 96000
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zero_point_energy: 11.8701821
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high_T_entropy: 392.3653844
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 11.8701821
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 11.8701821
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- temperature: 10.0000000
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free_energy: 11.8700800
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entropy: 0.0425459
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heat_capacity: 0.1334199
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energy: 11.8705055
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- temperature: 20.0000000
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free_energy: 11.8682806
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entropy: 0.4153641
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heat_capacity: 1.4608990
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energy: 11.8765879
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- temperature: 30.0000000
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free_energy: 11.8585164
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entropy: 1.7597851
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heat_capacity: 6.1575369
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energy: 11.9113099
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- temperature: 40.0000000
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free_energy: 11.8280591
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entropy: 4.5889587
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heat_capacity: 14.3515480
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energy: 12.0116175
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- temperature: 50.0000000
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free_energy: 11.7619719
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entropy: 8.8382325
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heat_capacity: 24.2229791
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energy: 12.2038835
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- temperature: 60.0000000
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free_energy: 11.6477884
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entropy: 14.1392001
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heat_capacity: 34.1404594
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energy: 12.4961404
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- temperature: 70.0000000
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free_energy: 11.4770074
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entropy: 20.0972939
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heat_capacity: 43.2142859
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energy: 12.8838180
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- temperature: 80.0000000
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free_energy: 11.2447138
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entropy: 26.3972046
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heat_capacity: 51.1171399
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energy: 13.3564902
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- temperature: 90.0000000
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free_energy: 10.9486733
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entropy: 32.8166820
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heat_capacity: 57.8282930
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energy: 13.9021747
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- temperature: 100.0000000
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free_energy: 10.5884740
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entropy: 39.2098307
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heat_capacity: 63.4609497
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energy: 14.5094571
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- temperature: 110.0000000
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free_energy: 10.1648712
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entropy: 45.4858540
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heat_capacity: 68.1699170
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energy: 15.1683151
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- temperature: 120.0000000
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free_energy: 9.6793280
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entropy: 51.5913621
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heat_capacity: 72.1090650
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energy: 15.8702915
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- temperature: 130.0000000
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free_energy: 9.1337101
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entropy: 57.4975192
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heat_capacity: 75.4148400
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energy: 16.6083876
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- temperature: 140.0000000
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free_energy: 8.5300868
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entropy: 63.1912514
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heat_capacity: 78.2020366
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energy: 17.3768620
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- temperature: 150.0000000
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free_energy: 7.8706044
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entropy: 68.6694070
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heat_capacity: 80.5647481
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energy: 18.1710154
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- temperature: 160.0000000
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free_energy: 7.1574078
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entropy: 73.9349358
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heat_capacity: 82.5791382
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energy: 18.9869975
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- temperature: 170.0000000
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free_energy: 6.3925927
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entropy: 78.9944129
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heat_capacity: 84.3065474
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energy: 19.8216429
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- temperature: 180.0000000
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free_energy: 5.5781778
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entropy: 83.8564427
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heat_capacity: 85.7963457
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energy: 20.6723375
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- temperature: 190.0000000
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free_energy: 4.7160900
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entropy: 88.5306385
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heat_capacity: 87.0883473
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energy: 21.5369113
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- temperature: 200.0000000
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free_energy: 3.8081579
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entropy: 93.0269765
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heat_capacity: 88.2147740
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energy: 22.4135532
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- temperature: 210.0000000
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free_energy: 2.8561102
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entropy: 97.3553931
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heat_capacity: 89.2018208
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energy: 23.3007427
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- temperature: 220.0000000
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free_energy: 1.8615775
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entropy: 101.5255419
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heat_capacity: 90.0708900
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energy: 24.1971968
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- temperature: 230.0000000
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free_energy: 0.8260961
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entropy: 105.5466528
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heat_capacity: 90.8395608
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energy: 25.1018262
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- temperature: 240.0000000
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free_energy: -0.2488879
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entropy: 109.4274578
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heat_capacity: 91.5223499
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energy: 26.0137020
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- temperature: 250.0000000
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free_energy: -1.3620128
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entropy: 113.1761605
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heat_capacity: 92.1313092
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energy: 26.9320273
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- temperature: 260.0000000
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free_energy: -2.5119964
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entropy: 116.8004314
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heat_capacity: 92.6764976
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energy: 27.8561158
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- temperature: 270.0000000
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free_energy: -3.6976305
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entropy: 120.3074205
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heat_capacity: 93.1663535
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energy: 28.7853730
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- temperature: 280.0000000
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free_energy: -4.9177761
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entropy: 123.7037797
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heat_capacity: 93.6079911
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energy: 29.7192822
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- temperature: 290.0000000
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free_energy: -6.1713580
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entropy: 126.9956907
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heat_capacity: 94.0074370
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energy: 30.6573923
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- temperature: 300.0000000
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free_energy: -7.4573609
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entropy: 130.1888948
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heat_capacity: 94.3698205
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energy: 31.5993075
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- temperature: 310.0000000
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free_energy: -8.7748247
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entropy: 133.2887243
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heat_capacity: 94.6995257
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energy: 32.5446798
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- temperature: 320.0000000
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free_energy: -10.1228407
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entropy: 136.3001325
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heat_capacity: 95.0003166
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energy: 33.4932017
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- temperature: 330.0000000
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free_energy: -11.5005480
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entropy: 139.2277231
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heat_capacity: 95.2754373
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energy: 34.4446006
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- temperature: 340.0000000
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free_energy: -12.9071301
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entropy: 142.0757775
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heat_capacity: 95.5276949
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energy: 35.3986343
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- temperature: 350.0000000
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free_energy: -14.3418118
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entropy: 144.8482807
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heat_capacity: 95.7595274
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energy: 36.3550865
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- temperature: 360.0000000
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free_energy: -15.8038563
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entropy: 147.5489448
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heat_capacity: 95.9730598
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energy: 37.3137639
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- temperature: 370.0000000
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free_energy: -17.2925627
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entropy: 150.1812315
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heat_capacity: 96.1701505
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energy: 38.2744929
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- temperature: 380.0000000
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free_energy: -18.8072638
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entropy: 152.7483718
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heat_capacity: 96.3524300
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energy: 39.2371175
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- temperature: 390.0000000
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free_energy: -20.3473231
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entropy: 155.2533847
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heat_capacity: 96.5213335
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energy: 40.2014969
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- temperature: 400.0000000
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free_energy: -21.9121338
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entropy: 157.6990941
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heat_capacity: 96.6781280
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energy: 41.1675038
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- temperature: 410.0000000
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free_energy: -23.5011161
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entropy: 160.0881440
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heat_capacity: 96.8239350
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energy: 42.1350229
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- temperature: 420.0000000
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free_energy: -25.1137161
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entropy: 162.4230127
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heat_capacity: 96.9597503
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energy: 43.1039492
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- temperature: 430.0000000
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free_energy: -26.7494036
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entropy: 164.7060258
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heat_capacity: 97.0864599
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energy: 44.0741875
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- temperature: 440.0000000
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free_energy: -28.4076711
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entropy: 166.9393677
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heat_capacity: 97.2048547
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energy: 45.0456507
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- temperature: 450.0000000
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free_energy: -30.0880322
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entropy: 169.1250922
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heat_capacity: 97.3156420
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energy: 46.0182593
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- temperature: 460.0000000
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free_energy: -31.7900206
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entropy: 171.2651325
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heat_capacity: 97.4194560
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energy: 46.9919403
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- temperature: 470.0000000
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free_energy: -33.5131887
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entropy: 173.3613101
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heat_capacity: 97.5168663
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energy: 47.9666271
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- temperature: 480.0000000
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free_energy: -35.2571064
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entropy: 175.4153425
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heat_capacity: 97.6083863
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energy: 48.9422580
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- temperature: 490.0000000
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free_energy: -37.0213604
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entropy: 177.4288513
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heat_capacity: 97.6944788
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energy: 49.9187767
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- temperature: 500.0000000
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free_energy: -38.8055534
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entropy: 179.4033687
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heat_capacity: 97.7755625
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energy: 50.8961309
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- temperature: 510.0000000
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free_energy: -40.6093027
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entropy: 181.3403436
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heat_capacity: 97.8520167
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energy: 51.8742725
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- temperature: 520.0000000
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free_energy: -42.4322397
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entropy: 183.2411475
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heat_capacity: 97.9241855
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energy: 52.8531570
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- temperature: 530.0000000
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free_energy: -44.2740094
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entropy: 185.1070800
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heat_capacity: 97.9923819
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energy: 53.8327430
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- temperature: 540.0000000
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free_energy: -46.1342692
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entropy: 186.9393732
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heat_capacity: 98.0568909
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energy: 54.8129923
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- temperature: 550.0000000
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free_energy: -48.0126886
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entropy: 188.7391964
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heat_capacity: 98.1179725
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energy: 55.7938694
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- temperature: 560.0000000
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free_energy: -49.9089486
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entropy: 190.5076603
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heat_capacity: 98.1758642
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energy: 56.7753411
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- temperature: 570.0000000
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free_energy: -51.8227408
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entropy: 192.2458204
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heat_capacity: 98.2307836
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energy: 57.7573768
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- temperature: 580.0000000
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free_energy: -53.7537674
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entropy: 193.9546809
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heat_capacity: 98.2829299
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energy: 58.7399476
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- temperature: 590.0000000
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free_energy: -55.7017400
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entropy: 195.6351978
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heat_capacity: 98.3324860
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energy: 59.7230267
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- temperature: 600.0000000
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free_energy: -57.6663799
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entropy: 197.2882818
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heat_capacity: 98.3796200
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energy: 60.7065892
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- temperature: 610.0000000
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free_energy: -59.6474171
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entropy: 198.9148011
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heat_capacity: 98.4244868
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energy: 61.6906116
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- temperature: 620.0000000
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free_energy: -61.6445901
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entropy: 200.5155839
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heat_capacity: 98.4672290
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energy: 62.6750719
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- temperature: 630.0000000
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free_energy: -63.6576456
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entropy: 202.0914208
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heat_capacity: 98.5079781
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energy: 63.6599495
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- temperature: 640.0000000
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free_energy: -65.6863379
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entropy: 203.6430673
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heat_capacity: 98.5468559
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energy: 64.6452252
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- temperature: 650.0000000
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free_energy: -67.7304287
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entropy: 205.1712454
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heat_capacity: 98.5839749
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energy: 65.6308808
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- temperature: 660.0000000
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free_energy: -69.7896869
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entropy: 206.6766456
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heat_capacity: 98.6194392
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energy: 66.6168992
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- temperature: 670.0000000
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free_energy: -71.8638879
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entropy: 208.1599288
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heat_capacity: 98.6533454
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energy: 67.6032644
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- temperature: 680.0000000
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free_energy: -73.9528138
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entropy: 209.6217280
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heat_capacity: 98.6857834
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energy: 68.5899612
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- temperature: 690.0000000
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free_energy: -76.0562529
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entropy: 211.0626497
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heat_capacity: 98.7168363
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energy: 69.5769754
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- temperature: 700.0000000
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free_energy: -78.1739992
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entropy: 212.4832754
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heat_capacity: 98.7465818
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energy: 70.5642936
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- temperature: 710.0000000
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free_energy: -80.3058526
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entropy: 213.8841627
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heat_capacity: 98.7750921
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energy: 71.5519029
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|
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- temperature: 720.0000000
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free_energy: -82.4516184
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entropy: 215.2658472
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heat_capacity: 98.8024344
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energy: 72.5397915
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- temperature: 730.0000000
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free_energy: -84.6111073
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entropy: 216.6288427
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heat_capacity: 98.8286715
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energy: 73.5279479
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|
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- temperature: 740.0000000
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free_energy: -86.7841346
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entropy: 217.9736434
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heat_capacity: 98.8538621
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energy: 74.5163615
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|
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- temperature: 750.0000000
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free_energy: -88.9705211
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entropy: 219.3007239
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heat_capacity: 98.8780609
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energy: 75.5050219
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|
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- temperature: 760.0000000
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free_energy: -91.1700916
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entropy: 220.6105410
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heat_capacity: 98.9013193
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energy: 76.4939195
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- temperature: 770.0000000
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free_energy: -93.3826758
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entropy: 221.9035339
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heat_capacity: 98.9236852
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energy: 77.4830453
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|
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- temperature: 780.0000000
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free_energy: -95.6081076
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entropy: 223.1801257
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heat_capacity: 98.9452036
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|
energy: 78.4723904
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|
|
- temperature: 790.0000000
|
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free_energy: -97.8462250
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|
entropy: 224.4407236
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|
heat_capacity: 98.9659168
|
|
energy: 79.4619467
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|
|
- temperature: 800.0000000
|
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free_energy: -100.0968701
|
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entropy: 225.6857203
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heat_capacity: 98.9858643
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energy: 80.4517062
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|
|
- temperature: 810.0000000
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free_energy: -102.3598887
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|
entropy: 226.9154941
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|
heat_capacity: 99.0050833
|
|
energy: 81.4416615
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|
|
|
- temperature: 820.0000000
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free_energy: -104.6351304
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entropy: 228.1304097
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heat_capacity: 99.0236088
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|
energy: 82.4318056
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|
|
|
- temperature: 830.0000000
|
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free_energy: -106.9224485
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entropy: 229.3308193
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|
heat_capacity: 99.0414737
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energy: 83.4221315
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|
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- temperature: 840.0000000
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free_energy: -109.2216996
|
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entropy: 230.5170625
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|
heat_capacity: 99.0587091
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|
energy: 84.4126329
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|
|
- temperature: 850.0000000
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free_energy: -111.5327436
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entropy: 231.6894674
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heat_capacity: 99.0753440
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energy: 85.4033037
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|
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- temperature: 860.0000000
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free_energy: -113.8554439
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entropy: 232.8483509
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heat_capacity: 99.0914060
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energy: 86.3941379
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|
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- temperature: 870.0000000
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free_energy: -116.1896666
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entropy: 233.9940191
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heat_capacity: 99.1069211
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energy: 87.3851300
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|
|
- temperature: 880.0000000
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free_energy: -118.5352812
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entropy: 235.1267679
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heat_capacity: 99.1219138
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energy: 88.3762746
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|
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- temperature: 890.0000000
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free_energy: -120.8921598
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entropy: 236.2468836
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heat_capacity: 99.1364072
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energy: 89.3675666
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|
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- temperature: 900.0000000
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free_energy: -123.2601777
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entropy: 237.3546431
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|
heat_capacity: 99.1504232
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|
energy: 90.3590011
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|
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- temperature: 910.0000000
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free_energy: -125.6392124
|
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entropy: 238.4503142
|
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heat_capacity: 99.1639826
|
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energy: 91.3505735
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