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: 43.0804791128
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num_modes: 96000
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num_integrated_modes: 96000
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zero_point_energy: 13.9529999
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high_T_entropy: 376.7598518
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 13.9529999
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 13.9529999
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- temperature: 10.0000000
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free_energy: 13.9529294
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entropy: 0.0294487
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heat_capacity: 0.0917324
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energy: 13.9532238
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- temperature: 20.0000000
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free_energy: 13.9517244
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entropy: 0.2719890
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heat_capacity: 0.9194769
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energy: 13.9571641
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- temperature: 30.0000000
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free_energy: 13.9455038
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entropy: 1.1124183
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heat_capacity: 3.8910798
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energy: 13.9788763
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- temperature: 40.0000000
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free_energy: 13.9260797
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entropy: 2.9589280
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heat_capacity: 9.6404395
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energy: 14.0444368
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- temperature: 50.0000000
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free_energy: 13.8826134
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entropy: 5.9103039
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heat_capacity: 17.3164366
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energy: 14.1781286
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- temperature: 60.0000000
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free_energy: 13.8047075
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entropy: 9.8089157
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heat_capacity: 25.7477388
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energy: 14.3932425
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- temperature: 70.0000000
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free_energy: 13.6841014
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entropy: 14.4081263
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heat_capacity: 34.0681854
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energy: 14.6926703
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- temperature: 80.0000000
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free_energy: 13.5150096
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entropy: 19.4695402
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heat_capacity: 41.7878902
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energy: 15.0725728
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- temperature: 90.0000000
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free_energy: 13.2938239
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entropy: 24.7986555
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heat_capacity: 48.6955095
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energy: 15.5257029
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- temperature: 100.0000000
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free_energy: 13.0186341
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entropy: 30.2498985
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heat_capacity: 54.7482217
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energy: 16.0436239
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- temperature: 110.0000000
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free_energy: 12.6887668
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entropy: 35.7199735
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heat_capacity: 59.9910825
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energy: 16.6179639
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- temperature: 120.0000000
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free_energy: 12.3044093
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entropy: 41.1384425
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heat_capacity: 64.5072887
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energy: 17.2410224
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- temperature: 130.0000000
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free_energy: 11.8663261
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entropy: 46.4590364
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heat_capacity: 68.3907128
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energy: 17.9060008
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- temperature: 140.0000000
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free_energy: 11.3756530
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entropy: 51.6527019
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heat_capacity: 71.7321998
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energy: 18.6070313
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- temperature: 150.0000000
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free_energy: 10.8337528
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entropy: 56.7023979
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heat_capacity: 74.6136339
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energy: 19.3391125
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- temperature: 160.0000000
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free_energy: 10.2421148
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entropy: 61.5993356
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heat_capacity: 77.1060912
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energy: 20.0980085
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- temperature: 170.0000000
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free_energy: 9.6022864
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entropy: 66.3403166
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heat_capacity: 79.2699844
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energy: 20.8801402
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- temperature: 180.0000000
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free_energy: 8.9158269
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entropy: 70.9258681
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heat_capacity: 81.1560705
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energy: 21.6824831
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- temperature: 190.0000000
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free_energy: 8.1842774
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entropy: 75.3589487
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heat_capacity: 82.8067404
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energy: 22.5024777
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- temperature: 200.0000000
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free_energy: 7.4091412
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entropy: 79.6440517
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heat_capacity: 84.2573128
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energy: 23.3379516
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- temperature: 210.0000000
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free_energy: 6.5918716
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entropy: 83.7865900
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heat_capacity: 85.5372105
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energy: 24.1870555
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- temperature: 220.0000000
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free_energy: 5.7338650
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entropy: 87.7924735
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heat_capacity: 86.6709783
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energy: 25.0482092
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- temperature: 230.0000000
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free_energy: 4.8364573
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entropy: 91.6678239
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heat_capacity: 87.6791395
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energy: 25.9200568
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- temperature: 240.0000000
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free_energy: 3.9009231
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entropy: 95.4187825
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heat_capacity: 88.5789069
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energy: 26.8014309
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- temperature: 250.0000000
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free_energy: 2.9284761
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entropy: 99.0513840
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heat_capacity: 89.3847649
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energy: 27.6913221
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- temperature: 260.0000000
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free_energy: 1.9202705
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entropy: 102.5714758
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heat_capacity: 90.1089467
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energy: 28.5888542
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- temperature: 270.0000000
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free_energy: 0.8774029
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entropy: 105.9846690
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heat_capacity: 90.7618229
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energy: 29.4932636
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- temperature: 280.0000000
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free_energy: -0.1990844
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entropy: 109.2963106
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heat_capacity: 91.3522185
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energy: 30.4038825
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- temperature: 290.0000000
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free_energy: -1.3082017
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entropy: 112.5114711
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heat_capacity: 91.8876716
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energy: 31.3201249
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- temperature: 300.0000000
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free_energy: -2.4490083
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entropy: 115.6349424
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heat_capacity: 92.3746457
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energy: 32.2414744
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- temperature: 310.0000000
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free_energy: -3.6206100
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entropy: 118.6712415
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heat_capacity: 92.8187028
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energy: 33.1674748
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- temperature: 320.0000000
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free_energy: -4.8221567
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entropy: 121.6246195
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heat_capacity: 93.2246465
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energy: 34.0977215
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- temperature: 330.0000000
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free_energy: -6.0528393
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entropy: 124.4990728
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heat_capacity: 93.5966401
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energy: 35.0318547
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- temperature: 340.0000000
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free_energy: -7.3118876
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entropy: 127.2983556
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heat_capacity: 93.9383039
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energy: 35.9695533
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- temperature: 350.0000000
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free_energy: -8.5985677
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entropy: 130.0259940
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heat_capacity: 94.2527964
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energy: 36.9105302
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- temperature: 360.0000000
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free_energy: -9.9121798
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entropy: 132.6852990
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heat_capacity: 94.5428822
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energy: 37.8545279
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- temperature: 370.0000000
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free_energy: -11.2520563
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entropy: 135.2793808
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heat_capacity: 94.8109882
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energy: 38.8013146
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- temperature: 380.0000000
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free_energy: -12.6175597
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entropy: 137.8111612
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heat_capacity: 95.0592511
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energy: 39.7506815
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- temperature: 390.0000000
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free_energy: -14.0080810
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entropy: 140.2833867
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heat_capacity: 95.2895579
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energy: 40.7024398
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- temperature: 400.0000000
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free_energy: -15.4230376
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entropy: 142.6986400
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heat_capacity: 95.5035790
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energy: 41.6564184
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- temperature: 410.0000000
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free_energy: -16.8618720
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entropy: 145.0593514
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heat_capacity: 95.7027974
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energy: 42.6124621
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- temperature: 420.0000000
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free_energy: -18.3240504
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entropy: 147.3678093
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heat_capacity: 95.8885332
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energy: 43.5704295
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- temperature: 430.0000000
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free_energy: -19.8090612
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entropy: 149.6261696
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heat_capacity: 96.0619637
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energy: 44.5301917
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- temperature: 440.0000000
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free_energy: -21.3164136
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entropy: 151.8364656
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heat_capacity: 96.2241421
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energy: 45.4916312
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- temperature: 450.0000000
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free_energy: -22.8456367
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entropy: 154.0006154
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heat_capacity: 96.3760123
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energy: 46.4546402
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- temperature: 460.0000000
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free_energy: -24.3962782
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entropy: 156.1204307
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heat_capacity: 96.5184219
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energy: 47.4191200
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- temperature: 470.0000000
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free_energy: -25.9679033
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entropy: 158.1976233
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heat_capacity: 96.6521344
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energy: 48.3849797
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- temperature: 480.0000000
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free_energy: -27.5600940
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entropy: 160.2338123
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heat_capacity: 96.7778380
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energy: 49.3521360
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- temperature: 490.0000000
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free_energy: -29.1724479
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entropy: 162.2305301
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heat_capacity: 96.8961548
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energy: 50.3205118
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- temperature: 500.0000000
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free_energy: -30.8045778
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entropy: 164.1892283
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heat_capacity: 97.0076484
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energy: 51.2900363
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- temperature: 510.0000000
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free_energy: -32.4561104
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entropy: 166.1112826
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heat_capacity: 97.1128297
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energy: 52.2606438
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- temperature: 520.0000000
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free_energy: -34.1266857
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entropy: 167.9979983
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heat_capacity: 97.2121632
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energy: 53.2322734
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- temperature: 530.0000000
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free_energy: -35.8159567
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entropy: 169.8506144
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heat_capacity: 97.3060716
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energy: 54.2048689
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- temperature: 540.0000000
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free_energy: -37.5235882
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entropy: 171.6703080
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heat_capacity: 97.3949404
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energy: 55.1783781
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- temperature: 550.0000000
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free_energy: -39.2492568
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entropy: 173.4581981
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heat_capacity: 97.4791217
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energy: 56.1527521
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- temperature: 560.0000000
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free_energy: -40.9926498
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entropy: 175.2153495
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heat_capacity: 97.5589376
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energy: 57.1279459
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- temperature: 570.0000000
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free_energy: -42.7534647
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entropy: 176.9427755
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heat_capacity: 97.6346830
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energy: 58.1039173
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- temperature: 580.0000000
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free_energy: -44.5314094
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entropy: 178.6414420
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heat_capacity: 97.7066287
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energy: 59.0806269
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- temperature: 590.0000000
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free_energy: -46.3262008
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entropy: 180.3122692
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heat_capacity: 97.7750231
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energy: 60.0580381
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- temperature: 600.0000000
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free_energy: -48.1375649
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entropy: 181.9561354
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heat_capacity: 97.8400952
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energy: 61.0361163
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- temperature: 610.0000000
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free_energy: -49.9652364
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entropy: 183.5738787
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heat_capacity: 97.9020556
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energy: 62.0148296
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- temperature: 620.0000000
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free_energy: -51.8089581
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entropy: 185.1662997
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heat_capacity: 97.9610985
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energy: 62.9941477
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- temperature: 630.0000000
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free_energy: -53.6684806
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entropy: 186.7341635
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heat_capacity: 98.0174036
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energy: 63.9740424
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- temperature: 640.0000000
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free_energy: -55.5435619
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entropy: 188.2782018
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heat_capacity: 98.0711367
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energy: 64.9544872
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- temperature: 650.0000000
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free_energy: -57.4339675
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entropy: 189.7991148
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heat_capacity: 98.1224516
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energy: 65.9354571
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- temperature: 660.0000000
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free_energy: -59.3394694
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entropy: 191.2975728
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heat_capacity: 98.1714904
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energy: 66.9169287
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- temperature: 670.0000000
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free_energy: -61.2598463
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entropy: 192.7742180
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heat_capacity: 98.2183854
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energy: 67.8988798
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- temperature: 680.0000000
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free_energy: -63.1948831
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entropy: 194.2296658
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heat_capacity: 98.2632592
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energy: 68.8812896
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- temperature: 690.0000000
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free_energy: -65.1443709
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entropy: 195.6645065
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heat_capacity: 98.3062258
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energy: 69.8641386
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- temperature: 700.0000000
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free_energy: -67.1081064
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entropy: 197.0793065
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heat_capacity: 98.3473915
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energy: 70.8474081
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- temperature: 710.0000000
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free_energy: -69.0858920
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entropy: 198.4746096
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heat_capacity: 98.3868551
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energy: 71.8310808
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- temperature: 720.0000000
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free_energy: -71.0775354
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entropy: 199.8509379
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heat_capacity: 98.4247088
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energy: 72.8151399
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- temperature: 730.0000000
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free_energy: -73.0828492
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entropy: 201.2087933
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heat_capacity: 98.4610388
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energy: 73.7995699
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- temperature: 740.0000000
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free_energy: -75.1016513
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entropy: 202.5486583
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heat_capacity: 98.4959255
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energy: 74.7843558
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|
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- temperature: 750.0000000
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free_energy: -77.1337640
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entropy: 203.8709970
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heat_capacity: 98.5294440
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energy: 75.7694838
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|
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- temperature: 760.0000000
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free_energy: -79.1790143
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entropy: 205.1762562
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heat_capacity: 98.5616648
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energy: 76.7549404
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- temperature: 770.0000000
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free_energy: -81.2372336
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entropy: 206.4648657
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heat_capacity: 98.5926538
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energy: 77.7407130
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|
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- temperature: 780.0000000
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free_energy: -83.3082575
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entropy: 207.7372398
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heat_capacity: 98.6224728
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|
energy: 78.7267896
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|
|
- temperature: 790.0000000
|
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free_energy: -85.3919256
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entropy: 208.9937777
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|
heat_capacity: 98.6511798
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|
energy: 79.7131587
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|
|
- temperature: 800.0000000
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free_energy: -87.4880815
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entropy: 210.2348640
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heat_capacity: 98.6788293
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|
energy: 80.6998097
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|
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- temperature: 810.0000000
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free_energy: -89.5965726
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|
entropy: 211.4608699
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|
heat_capacity: 98.7054724
|
|
energy: 81.6867320
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|
|
|
- temperature: 820.0000000
|
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free_energy: -91.7172499
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|
entropy: 212.6721534
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heat_capacity: 98.7311573
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|
energy: 82.6739159
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|
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- temperature: 830.0000000
|
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free_energy: -93.8499678
|
|
entropy: 213.8690601
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|
heat_capacity: 98.7559292
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|
energy: 83.6613521
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|
|
- temperature: 840.0000000
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free_energy: -95.9945843
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entropy: 215.0519236
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|
heat_capacity: 98.7798307
|
|
energy: 84.6490316
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|
|
- temperature: 850.0000000
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free_energy: -98.1509605
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entropy: 216.2210664
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heat_capacity: 98.8029022
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energy: 85.6369459
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|
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- temperature: 860.0000000
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free_energy: -100.3189609
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entropy: 217.3767999
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heat_capacity: 98.8251814
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energy: 86.6250870
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|
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- temperature: 870.0000000
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free_energy: -102.4984528
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entropy: 218.5194251
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heat_capacity: 98.8467042
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energy: 87.6134470
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|
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- temperature: 880.0000000
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free_energy: -104.6893067
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entropy: 219.6492333
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heat_capacity: 98.8675044
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energy: 88.6020187
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- temperature: 890.0000000
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free_energy: -106.8913957
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entropy: 220.7665062
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heat_capacity: 98.8876138
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energy: 89.5907948
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|
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- temperature: 900.0000000
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free_energy: -109.1045959
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entropy: 221.8715163
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heat_capacity: 98.9070626
|
|
energy: 90.5797687
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|
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- temperature: 910.0000000
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free_energy: -111.3287860
|
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entropy: 222.9645275
|
|
heat_capacity: 98.9258795
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energy: 91.5689340
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|
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- temperature: 920.0000000
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