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: 19.7511140
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high_T_entropy: 342.1352451
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 19.7511140
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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: 19.7511140
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entropy: 0.0000635
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heat_capacity: 0.0002666
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- temperature: 4.0000000
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free_energy: 19.7511133
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entropy: 0.0007107
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heat_capacity: 0.0022247
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- temperature: 6.0000000
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free_energy: 19.7511104
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entropy: 0.0024758
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heat_capacity: 0.0075383
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- temperature: 8.0000000
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free_energy: 19.7511023
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entropy: 0.0059282
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heat_capacity: 0.0179578
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- temperature: 10.0000000
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free_energy: 19.7510851
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entropy: 0.0116530
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heat_capacity: 0.0353057
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- temperature: 12.0000000
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free_energy: 19.7510538
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entropy: 0.0202574
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heat_capacity: 0.0615224
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- temperature: 14.0000000
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free_energy: 19.7510018
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entropy: 0.0323792
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heat_capacity: 0.0987205
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- temperature: 16.0000000
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free_energy: 19.7509215
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entropy: 0.0486985
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heat_capacity: 0.1492688
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- temperature: 18.0000000
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free_energy: 19.7508037
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entropy: 0.0699548
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heat_capacity: 0.2159134
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- temperature: 20.0000000
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free_energy: 19.7506378
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entropy: 0.0969687
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heat_capacity: 0.3019114
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- temperature: 22.0000000
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free_energy: 19.7504114
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entropy: 0.1306645
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heat_capacity: 0.4111197
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- temperature: 24.0000000
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free_energy: 19.7501100
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entropy: 0.1720868
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heat_capacity: 0.5479826
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- temperature: 26.0000000
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free_energy: 19.7497171
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entropy: 0.2224046
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heat_capacity: 0.7173950
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- temperature: 28.0000000
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free_energy: 19.7492136
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entropy: 0.2828990
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heat_capacity: 0.9244634
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- temperature: 30.0000000
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free_energy: 19.7485778
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entropy: 0.3549376
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heat_capacity: 1.1742142
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- temperature: 32.0000000
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free_energy: 19.7477852
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entropy: 0.4399372
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heat_capacity: 1.4713020
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- temperature: 34.0000000
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free_energy: 19.7468085
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entropy: 0.5393218
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heat_capacity: 1.8197615
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- temperature: 36.0000000
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free_energy: 19.7456174
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entropy: 0.6544796
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heat_capacity: 2.2228267
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- temperature: 38.0000000
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free_energy: 19.7441791
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entropy: 0.7867246
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heat_capacity: 2.6828251
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- temperature: 40.0000000
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free_energy: 19.7424583
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entropy: 0.9372641
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heat_capacity: 3.2011424
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- temperature: 42.0000000
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free_energy: 19.7404172
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entropy: 1.1071735
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heat_capacity: 3.7782436
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- temperature: 44.0000000
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free_energy: 19.7380161
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entropy: 1.2973798
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heat_capacity: 4.4137382
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- temperature: 46.0000000
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free_energy: 19.7352136
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entropy: 1.5086517
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heat_capacity: 5.1064710
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- temperature: 48.0000000
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free_energy: 19.7319670
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entropy: 1.7415962
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heat_capacity: 5.8546296
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- temperature: 50.0000000
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free_energy: 19.7282325
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entropy: 1.9966604
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heat_capacity: 6.6558558
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- temperature: 52.0000000
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free_energy: 19.7239654
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entropy: 2.2741375
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heat_capacity: 7.5073556
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- temperature: 54.0000000
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free_energy: 19.7191209
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entropy: 2.5741754
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heat_capacity: 8.4060011
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- temperature: 56.0000000
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free_energy: 19.7136537
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entropy: 2.8967875
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heat_capacity: 9.3484246
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- temperature: 58.0000000
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free_energy: 19.7075187
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entropy: 3.2418644
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heat_capacity: 10.3310995
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- temperature: 60.0000000
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free_energy: 19.7006714
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entropy: 3.6091869
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heat_capacity: 11.3504120
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- temperature: 62.0000000
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free_energy: 19.6930674
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entropy: 3.9984379
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heat_capacity: 12.4027207
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- temperature: 64.0000000
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free_energy: 19.6846633
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entropy: 4.4092153
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heat_capacity: 13.4844060
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- temperature: 66.0000000
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free_energy: 19.6754165
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entropy: 4.8410436
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heat_capacity: 14.5919110
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- temperature: 68.0000000
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free_energy: 19.6652854
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entropy: 5.2933850
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heat_capacity: 15.7217736
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- temperature: 70.0000000
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free_energy: 19.6542297
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entropy: 5.7656496
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heat_capacity: 16.8706524
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- temperature: 72.0000000
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free_energy: 19.6422100
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entropy: 6.2572054
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heat_capacity: 18.0353451
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- temperature: 74.0000000
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free_energy: 19.6291884
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entropy: 6.7673865
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heat_capacity: 19.2128031
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- temperature: 76.0000000
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free_energy: 19.6151285
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entropy: 7.2955011
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heat_capacity: 20.4001411
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- temperature: 78.0000000
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free_energy: 19.5999949
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entropy: 7.8408387
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heat_capacity: 21.5946428
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- temperature: 80.0000000
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free_energy: 19.5837541
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entropy: 8.4026761
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heat_capacity: 22.7937640
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- temperature: 82.0000000
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free_energy: 19.5663737
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entropy: 8.9802828
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heat_capacity: 23.9951331
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- temperature: 84.0000000
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free_energy: 19.5478230
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entropy: 9.5729262
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heat_capacity: 25.1965495
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- temperature: 86.0000000
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free_energy: 19.5280725
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entropy: 10.1798756
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heat_capacity: 26.3959803
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- temperature: 88.0000000
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free_energy: 19.5070944
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entropy: 10.8004057
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heat_capacity: 27.5915560
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- temperature: 90.0000000
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free_energy: 19.4848623
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entropy: 11.4338001
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heat_capacity: 28.7815648
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- temperature: 92.0000000
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free_energy: 19.4613511
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entropy: 12.0793534
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heat_capacity: 29.9644467
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- temperature: 94.0000000
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free_energy: 19.4365372
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entropy: 12.7363740
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heat_capacity: 31.1387864
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- temperature: 96.0000000
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free_energy: 19.4103984
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entropy: 13.4041854
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heat_capacity: 32.3033065
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- temperature: 98.0000000
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free_energy: 19.3829137
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entropy: 14.0821282
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heat_capacity: 33.4568598
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- temperature: 100.0000000
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free_energy: 19.3540636
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entropy: 14.7695608
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heat_capacity: 34.5984224
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- temperature: 102.0000000
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free_energy: 19.3238296
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entropy: 15.4658609
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heat_capacity: 35.7270857
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- temperature: 104.0000000
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free_energy: 19.2921946
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entropy: 16.1704254
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heat_capacity: 36.8420494
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- temperature: 106.0000000
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free_energy: 19.2591427
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entropy: 16.8826719
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heat_capacity: 37.9426142
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- temperature: 108.0000000
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free_energy: 19.2246592
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entropy: 17.6020382
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heat_capacity: 39.0281746
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- temperature: 110.0000000
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free_energy: 19.1887302
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entropy: 18.3279828
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heat_capacity: 40.0982125
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- temperature: 112.0000000
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free_energy: 19.1513432
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entropy: 19.0599849
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heat_capacity: 41.1522902
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- temperature: 114.0000000
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free_energy: 19.1124866
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entropy: 19.7975442
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heat_capacity: 42.1900446
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- temperature: 116.0000000
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free_energy: 19.0721496
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entropy: 20.5401808
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heat_capacity: 43.2111808
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- temperature: 118.0000000
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free_energy: 19.0303228
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entropy: 21.2874349
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heat_capacity: 44.2154670
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- temperature: 120.0000000
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free_energy: 18.9869971
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entropy: 22.0388667
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heat_capacity: 45.2027285
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- temperature: 122.0000000
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free_energy: 18.9421648
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entropy: 22.7940555
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heat_capacity: 46.1728433
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- temperature: 124.0000000
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free_energy: 18.8958187
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entropy: 23.5525997
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heat_capacity: 47.1257370
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- temperature: 126.0000000
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free_energy: 18.8479524
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entropy: 24.3141159
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heat_capacity: 48.0613785
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- temperature: 128.0000000
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free_energy: 18.7985605
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entropy: 25.0782389
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heat_capacity: 48.9797758
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- temperature: 130.0000000
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free_energy: 18.7476379
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entropy: 25.8446208
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heat_capacity: 49.8809723
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- temperature: 132.0000000
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free_energy: 18.6951807
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entropy: 26.6129304
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heat_capacity: 50.7650430
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- temperature: 134.0000000
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free_energy: 18.6411852
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entropy: 27.3828531
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heat_capacity: 51.6320913
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- temperature: 136.0000000
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free_energy: 18.5856484
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entropy: 28.1540898
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heat_capacity: 52.4822461
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- temperature: 138.0000000
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free_energy: 18.5285681
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entropy: 28.9263564
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heat_capacity: 53.3156586
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- temperature: 140.0000000
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free_energy: 18.4699425
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entropy: 29.6993838
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heat_capacity: 54.1324998
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- temperature: 142.0000000
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free_energy: 18.4097702
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entropy: 30.4729164
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heat_capacity: 54.9329584
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- temperature: 144.0000000
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free_energy: 18.3480506
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entropy: 31.2467126
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heat_capacity: 55.7172380
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- temperature: 146.0000000
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free_energy: 18.2847834
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entropy: 32.0205433
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heat_capacity: 56.4855557
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- temperature: 148.0000000
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free_energy: 18.2199686
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entropy: 32.7941919
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heat_capacity: 57.2381396
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- temperature: 150.0000000
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free_energy: 18.1536069
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entropy: 33.5674537
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heat_capacity: 57.9752277
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- temperature: 152.0000000
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free_energy: 18.0856992
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entropy: 34.3401353
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heat_capacity: 58.6970659
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- temperature: 154.0000000
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free_energy: 18.0162468
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entropy: 35.1120542
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heat_capacity: 59.4039069
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- temperature: 156.0000000
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free_energy: 17.9452516
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entropy: 35.8830382
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heat_capacity: 60.0960087
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- temperature: 158.0000000
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free_energy: 17.8727154
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entropy: 36.6529250
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heat_capacity: 60.7736335
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- temperature: 160.0000000
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free_energy: 17.7986407
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entropy: 37.4215618
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heat_capacity: 61.4370467
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- temperature: 162.0000000
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free_energy: 17.7230301
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entropy: 38.1888047
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heat_capacity: 62.0865159
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- temperature: 164.0000000
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free_energy: 17.6458865
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entropy: 38.9545185
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heat_capacity: 62.7223100
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- temperature: 166.0000000
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free_energy: 17.5672131
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entropy: 39.7185761
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heat_capacity: 63.3446986
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- temperature: 168.0000000
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free_energy: 17.4870134
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entropy: 40.4808583
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heat_capacity: 63.9539510
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- temperature: 170.0000000
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free_energy: 17.4052909
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entropy: 41.2412532
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heat_capacity: 64.5503360
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- temperature: 172.0000000
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free_energy: 17.3220497
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entropy: 41.9996560
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heat_capacity: 65.1341210
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- temperature: 174.0000000
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free_energy: 17.2372937
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entropy: 42.7559686
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heat_capacity: 65.7055718
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- temperature: 176.0000000
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free_energy: 17.1510273
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entropy: 43.5100993
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heat_capacity: 66.2649516
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- temperature: 178.0000000
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free_energy: 17.0632548
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entropy: 44.2619626
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heat_capacity: 66.8125216
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|
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- temperature: 180.0000000
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free_energy: 16.9739810
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entropy: 45.0114786
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heat_capacity: 67.3485396
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- temperature: 182.0000000
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free_energy: 16.8832105
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entropy: 45.7585730
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heat_capacity: 67.8732606
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|
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- temperature: 184.0000000
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free_energy: 16.7909483
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entropy: 46.5031764
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heat_capacity: 68.3869358
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|
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- temperature: 186.0000000
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free_energy: 16.6971995
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entropy: 47.2452249
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heat_capacity: 68.8898131
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|
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- temperature: 188.0000000
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free_energy: 16.6019692
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entropy: 47.9846587
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heat_capacity: 69.3821363
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- temperature: 190.0000000
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free_energy: 16.5052627
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entropy: 48.7214229
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heat_capacity: 69.8641453
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|
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- temperature: 192.0000000
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free_energy: 16.4070853
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entropy: 49.4554665
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heat_capacity: 70.3360759
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|
|
- temperature: 194.0000000
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free_energy: 16.3074426
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|
entropy: 50.1867428
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|
heat_capacity: 70.7981597
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|
|
- temperature: 196.0000000
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free_energy: 16.2063402
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entropy: 50.9152087
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|
heat_capacity: 71.2506239
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|
|
|
- temperature: 198.0000000
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free_energy: 16.1037837
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|
entropy: 51.6408246
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heat_capacity: 71.6936916
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|
|
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- temperature: 200.0000000
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free_energy: 15.9997788
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|
entropy: 52.3635546
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|
heat_capacity: 72.1275811
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|
|
|
- temperature: 202.0000000
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|
free_energy: 15.8943314
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|
entropy: 53.0833658
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|
heat_capacity: 72.5525066
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|
|
|
- temperature: 204.0000000
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|
free_energy: 15.7874473
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|
entropy: 53.8002285
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|
heat_capacity: 72.9686777
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|
|
|
- temperature: 206.0000000
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free_energy: 15.6791325
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entropy: 54.5141157
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|
heat_capacity: 73.3762996
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|
|
|
- temperature: 208.0000000
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|
free_energy: 15.5693929
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|
entropy: 55.2250034
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heat_capacity: 73.7755731
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|
|
|
- temperature: 210.0000000
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free_energy: 15.4582345
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entropy: 55.9328700
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heat_capacity: 74.1666946
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|
|
- temperature: 212.0000000
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free_energy: 15.3456634
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entropy: 56.6376964
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heat_capacity: 74.5498559
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|
|
- temperature: 214.0000000
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free_energy: 15.2316858
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entropy: 57.3394658
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|
heat_capacity: 74.9252447
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|
|
|
- temperature: 216.0000000
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free_energy: 15.1163076
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entropy: 58.0381637
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heat_capacity: 75.2930444
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|
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- temperature: 218.0000000
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free_energy: 14.9995352
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entropy: 58.7337776
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heat_capacity: 75.6534339
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|
|
- temperature: 220.0000000
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free_energy: 14.8813746
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entropy: 59.4262969
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heat_capacity: 76.0065881
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|
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- temperature: 222.0000000
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free_energy: 14.7618320
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entropy: 60.1157130
|
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heat_capacity: 76.3526776
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|
|
|
- temperature: 224.0000000
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free_energy: 14.6409138
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entropy: 60.8020188
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|
heat_capacity: 76.6918692
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|
|
|
- temperature: 226.0000000
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free_energy: 14.5186260
|
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entropy: 61.4852091
|
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heat_capacity: 77.0243254
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