mirror of https://github.com/phonopy/phonopy.git
1282 lines
34 KiB
Plaintext
1282 lines
34 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: 8
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num_modes: 192000
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num_integrated_modes: 192000
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zero_point_energy: 47.9307636
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high_T_entropy: 662.1810824
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 47.9307636
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 47.9307636
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- temperature: 10.0000000
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free_energy: 47.9306938
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entropy: 0.0292976
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heat_capacity: 0.0917216
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energy: 47.9309867
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- temperature: 20.0000000
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free_energy: 47.9294440
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entropy: 0.2932739
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heat_capacity: 1.0769572
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energy: 47.9353095
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- temperature: 30.0000000
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free_energy: 47.9221758
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entropy: 1.3509444
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heat_capacity: 5.0107673
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energy: 47.9627041
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- temperature: 40.0000000
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free_energy: 47.8980455
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entropy: 3.6991957
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heat_capacity: 12.0266974
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energy: 48.0460133
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- temperature: 50.0000000
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free_energy: 47.8440880
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entropy: 7.2709713
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heat_capacity: 20.3903760
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energy: 48.2076365
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- temperature: 60.0000000
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free_energy: 47.7496359
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entropy: 11.7416323
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heat_capacity: 28.8774681
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energy: 48.4541338
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- temperature: 70.0000000
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free_energy: 47.6072617
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entropy: 16.8139423
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heat_capacity: 37.0929097
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energy: 48.7842377
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- temperature: 80.0000000
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free_energy: 47.4120243
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entropy: 22.2887456
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heat_capacity: 45.0501301
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energy: 49.1951240
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- temperature: 90.0000000
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free_energy: 47.1605489
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entropy: 28.0464543
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heat_capacity: 52.8524357
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energy: 49.6847298
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- temperature: 100.0000000
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free_energy: 46.8503957
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entropy: 34.0147715
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heat_capacity: 60.5625749
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energy: 50.2518728
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- temperature: 110.0000000
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free_energy: 46.4797144
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entropy: 40.1451465
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heat_capacity: 68.1810203
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energy: 50.8956805
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- temperature: 120.0000000
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free_energy: 46.0470792
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entropy: 46.3997299
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heat_capacity: 75.6649528
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energy: 51.6150468
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- temperature: 130.0000000
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free_energy: 45.5514162
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entropy: 52.7454691
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heat_capacity: 82.9532206
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energy: 52.4083272
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- temperature: 140.0000000
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free_energy: 44.9919673
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entropy: 59.1520521
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heat_capacity: 89.9848745
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energy: 53.2732546
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- temperature: 150.0000000
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free_energy: 44.3682657
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entropy: 65.5915590
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heat_capacity: 96.7094903
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energy: 54.2069996
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- temperature: 160.0000000
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free_energy: 43.6801111
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entropy: 72.0386784
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heat_capacity: 103.0911641
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energy: 55.2062996
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- temperature: 170.0000000
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free_energy: 42.9275419
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entropy: 78.4709733
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heat_capacity: 109.1086186
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energy: 56.2676073
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- temperature: 180.0000000
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free_energy: 42.1108061
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entropy: 84.8690128
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heat_capacity: 114.7533435
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energy: 57.3872284
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- temperature: 190.0000000
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free_energy: 41.2303310
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entropy: 91.2163450
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heat_capacity: 120.0270101
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energy: 58.5614365
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- temperature: 200.0000000
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free_energy: 40.2866940
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entropy: 97.4993401
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heat_capacity: 124.9388585
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energy: 59.7865620
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- temperature: 210.0000000
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free_energy: 39.2805957
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entropy: 103.7069518
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heat_capacity: 129.5033872
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energy: 61.0590556
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- temperature: 220.0000000
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free_energy: 38.2128356
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entropy: 109.8304354
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heat_capacity: 133.7384642
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energy: 62.3755313
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- temperature: 230.0000000
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free_energy: 37.0842901
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entropy: 115.8630541
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heat_capacity: 137.6638617
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energy: 63.7327925
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- temperature: 240.0000000
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free_energy: 35.8958942
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entropy: 121.7997946
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heat_capacity: 141.3001665
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energy: 65.1278449
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- temperature: 250.0000000
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free_energy: 34.6486258
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entropy: 127.6371010
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heat_capacity: 144.6680016
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energy: 66.5579010
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- temperature: 260.0000000
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free_energy: 33.3434916
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entropy: 133.3726372
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heat_capacity: 147.7874901
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energy: 68.0203772
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- temperature: 270.0000000
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free_energy: 31.9815168
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entropy: 139.0050763
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heat_capacity: 150.6779065
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energy: 69.5128874
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- temperature: 280.0000000
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free_energy: 30.5637354
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entropy: 144.5339186
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heat_capacity: 153.3574638
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energy: 71.0332326
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- temperature: 290.0000000
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free_energy: 29.0911832
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entropy: 149.9593362
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heat_capacity: 155.8432010
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energy: 72.5793907
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- temperature: 300.0000000
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free_energy: 27.5648911
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entropy: 155.2820411
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heat_capacity: 158.1509400
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energy: 74.1495035
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- temperature: 310.0000000
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free_energy: 25.9858810
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entropy: 160.5031742
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heat_capacity: 160.2952901
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energy: 75.7418650
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- temperature: 320.0000000
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free_energy: 24.3551613
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entropy: 165.6242132
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heat_capacity: 162.2896847
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energy: 77.3549095
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- temperature: 330.0000000
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free_energy: 22.6737246
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entropy: 170.6468952
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heat_capacity: 164.1464378
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energy: 78.9872000
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- temperature: 340.0000000
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free_energy: 20.9425449
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entropy: 175.5731538
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heat_capacity: 165.8768114
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energy: 80.6374171
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- temperature: 350.0000000
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free_energy: 19.1625760
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entropy: 180.4050666
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heat_capacity: 167.4910893
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energy: 82.3043494
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- temperature: 360.0000000
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free_energy: 17.3347507
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entropy: 185.1448126
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heat_capacity: 168.9986517
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energy: 83.9868833
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- temperature: 370.0000000
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free_energy: 15.4599795
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entropy: 189.7946371
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heat_capacity: 170.4080493
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energy: 85.6839953
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- temperature: 380.0000000
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free_energy: 13.5391501
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entropy: 194.3568236
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heat_capacity: 171.7270738
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energy: 87.3947431
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- temperature: 390.0000000
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free_energy: 11.5731275
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entropy: 198.8336711
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heat_capacity: 172.9628257
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energy: 89.1182592
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- temperature: 400.0000000
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free_energy: 9.5627535
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entropy: 203.2274754
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heat_capacity: 174.1217760
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energy: 90.8537437
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- temperature: 410.0000000
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free_energy: 7.5088472
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entropy: 207.5405153
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heat_capacity: 175.2098245
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energy: 92.6004585
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- temperature: 420.0000000
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free_energy: 5.4122049
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entropy: 211.7750403
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heat_capacity: 176.2323530
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energy: 94.3577218
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- temperature: 430.0000000
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free_energy: 3.2736007
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entropy: 215.9332623
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heat_capacity: 177.1942733
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energy: 96.1249035
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- temperature: 440.0000000
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free_energy: 1.0937868
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entropy: 220.0173488
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heat_capacity: 178.1000721
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energy: 97.9014203
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- temperature: 450.0000000
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free_energy: -1.1265062
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entropy: 224.0294173
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heat_capacity: 178.9538503
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energy: 99.6867316
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- temperature: 460.0000000
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free_energy: -3.3865684
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entropy: 227.9715322
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heat_capacity: 179.7593598
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energy: 101.4803364
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- temperature: 470.0000000
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free_energy: -5.6857103
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entropy: 231.8457016
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heat_capacity: 180.5200359
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energy: 103.2817694
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- temperature: 480.0000000
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free_energy: -8.0232624
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entropy: 235.6538764
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heat_capacity: 181.2390272
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energy: 105.0905982
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- temperature: 490.0000000
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free_energy: -10.3985742
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entropy: 239.3979487
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heat_capacity: 181.9192220
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energy: 106.9064206
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- temperature: 500.0000000
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free_energy: -12.8110139
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entropy: 243.0797521
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heat_capacity: 182.5632725
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energy: 108.7288622
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- temperature: 510.0000000
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free_energy: -15.2599676
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entropy: 246.7010615
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heat_capacity: 183.1736164
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energy: 110.5575738
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- temperature: 520.0000000
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free_energy: -17.7448392
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entropy: 250.2635939
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heat_capacity: 183.7524966
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energy: 112.3922297
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- temperature: 530.0000000
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free_energy: -20.2650491
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entropy: 253.7690091
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heat_capacity: 184.3019784
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energy: 114.2325257
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- temperature: 540.0000000
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free_energy: -22.8200343
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entropy: 257.2189109
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heat_capacity: 184.8239661
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energy: 116.0781776
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- temperature: 550.0000000
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free_energy: -25.4092474
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entropy: 260.6148486
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heat_capacity: 185.3202166
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energy: 117.9289193
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- temperature: 560.0000000
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free_energy: -28.0321564
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entropy: 263.9583178
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heat_capacity: 185.7923529
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energy: 119.7845016
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- temperature: 570.0000000
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free_energy: -30.6882437
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entropy: 267.2507626
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heat_capacity: 186.2418754
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energy: 121.6446910
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- temperature: 580.0000000
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free_energy: -33.3770062
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entropy: 270.4935768
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heat_capacity: 186.6701727
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energy: 123.5092683
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- temperature: 590.0000000
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free_energy: -36.0979543
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entropy: 273.6881056
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heat_capacity: 187.0785311
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energy: 125.3780280
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- temperature: 600.0000000
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free_energy: -38.8506117
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entropy: 276.8356470
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heat_capacity: 187.4681431
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energy: 127.2507765
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- temperature: 610.0000000
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free_energy: -41.6345148
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entropy: 279.9374538
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heat_capacity: 187.8401157
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energy: 129.1273320
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- temperature: 620.0000000
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free_energy: -44.4492124
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entropy: 282.9947352
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heat_capacity: 188.1954770
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energy: 131.0075234
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- temperature: 630.0000000
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free_energy: -47.2942650
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entropy: 286.0086578
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heat_capacity: 188.5351828
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energy: 132.8911894
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- temperature: 640.0000000
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free_energy: -50.1692448
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entropy: 288.9803479
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heat_capacity: 188.8601227
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energy: 134.7781779
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- temperature: 650.0000000
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free_energy: -53.0737348
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entropy: 291.9108926
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heat_capacity: 189.1711251
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energy: 136.6683454
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- temperature: 660.0000000
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free_energy: -56.0073290
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entropy: 294.8013416
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heat_capacity: 189.4689623
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energy: 138.5615565
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- temperature: 670.0000000
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free_energy: -58.9696314
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entropy: 297.6527083
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heat_capacity: 189.7543547
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energy: 140.4576832
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- temperature: 680.0000000
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free_energy: -61.9602561
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entropy: 300.4659713
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heat_capacity: 190.0279750
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energy: 142.3566044
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- temperature: 690.0000000
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free_energy: -64.9788269
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entropy: 303.2420760
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heat_capacity: 190.2904520
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energy: 144.2582055
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- temperature: 700.0000000
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free_energy: -68.0249768
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entropy: 305.9819358
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heat_capacity: 190.5423735
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energy: 146.1623782
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|
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- temperature: 710.0000000
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free_energy: -71.0983478
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entropy: 308.6864330
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heat_capacity: 190.7842897
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energy: 148.0690197
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|
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- temperature: 720.0000000
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free_energy: -74.1985905
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entropy: 311.3564206
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heat_capacity: 191.0167162
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energy: 149.9780324
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- temperature: 730.0000000
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free_energy: -77.3253639
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entropy: 313.9927231
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heat_capacity: 191.2401360
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energy: 151.8893240
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- temperature: 740.0000000
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free_energy: -80.4783353
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entropy: 316.5961377
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heat_capacity: 191.4550024
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energy: 153.8028066
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- temperature: 750.0000000
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free_energy: -83.6571796
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entropy: 319.1674354
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heat_capacity: 191.6617409
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energy: 155.7183969
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|
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- temperature: 760.0000000
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free_energy: -86.8615794
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entropy: 321.7073620
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heat_capacity: 191.8607511
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energy: 157.6360157
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- temperature: 770.0000000
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free_energy: -90.0912247
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entropy: 324.2166391
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heat_capacity: 192.0524088
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energy: 159.5555874
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|
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- temperature: 780.0000000
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free_energy: -93.3458124
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entropy: 326.6959652
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heat_capacity: 192.2370675
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|
energy: 161.4770405
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|
|
- temperature: 790.0000000
|
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free_energy: -96.6250464
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|
entropy: 329.1460164
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|
heat_capacity: 192.4150600
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|
energy: 163.4003066
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|
|
- temperature: 800.0000000
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free_energy: -99.9286373
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entropy: 331.5674473
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|
heat_capacity: 192.5866996
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|
energy: 165.3253205
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|
|
|
- temperature: 810.0000000
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free_energy: -103.2563021
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|
entropy: 333.9608919
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|
heat_capacity: 192.7522819
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|
energy: 167.2520204
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|
|
|
- temperature: 820.0000000
|
|
free_energy: -106.6077639
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|
entropy: 336.3269644
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|
heat_capacity: 192.9120855
|
|
energy: 169.1803469
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|
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- temperature: 830.0000000
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free_energy: -109.9827521
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|
entropy: 338.6662600
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|
heat_capacity: 193.0663734
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|
energy: 171.1102437
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|
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- temperature: 840.0000000
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free_energy: -113.3810018
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entropy: 340.9793555
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heat_capacity: 193.2153940
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|
energy: 173.0416568
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|
|
- temperature: 850.0000000
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free_energy: -116.8022537
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entropy: 343.2668100
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heat_capacity: 193.3593820
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energy: 174.9745348
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- temperature: 860.0000000
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free_energy: -120.2462543
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entropy: 345.5291660
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heat_capacity: 193.4985593
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energy: 176.9088284
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|
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- temperature: 870.0000000
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free_energy: -123.7127552
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entropy: 347.7669492
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|
heat_capacity: 193.6331358
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|
energy: 178.8444906
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|
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- temperature: 880.0000000
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free_energy: -127.2015131
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entropy: 349.9806700
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heat_capacity: 193.7633102
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|
energy: 180.7814765
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|
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- temperature: 890.0000000
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free_energy: -130.7122900
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entropy: 352.1708234
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heat_capacity: 193.8892708
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energy: 182.7197428
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|
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- temperature: 900.0000000
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free_energy: -134.2448526
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entropy: 354.3378900
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heat_capacity: 194.0111958
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|
energy: 184.6592484
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|
|
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- temperature: 910.0000000
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free_energy: -137.7989724
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entropy: 356.4823365
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heat_capacity: 194.1292543
|
|
energy: 186.5999538
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|
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- temperature: 920.0000000
|
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free_energy: -141.3744254
|
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entropy: 358.6046159
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entropy: 500.2282981
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heat_capacity: 198.2674123
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energy: 379.5728024
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free_energy: -570.8662000
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entropy: 501.2746019
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heat_capacity: 198.2807737
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energy: 381.5555435
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free_energy: -575.8841550
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entropy: 502.3154828
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heat_capacity: 198.2939273
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energy: 383.5384172
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free_energy: -580.9124918
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entropy: 503.3509965
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heat_capacity: 198.3068774
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energy: 385.5214214
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free_energy: -585.9511572
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entropy: 504.3811976
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heat_capacity: 198.3196282
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energy: 387.5045541
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entropy: 505.4061400
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heat_capacity: 198.3321838
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energy: 389.4878133
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entropy: 506.4258768
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heat_capacity: 198.3445481
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energy: 391.4711971
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free_energy: -601.1285986
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entropy: 507.4404603
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heat_capacity: 198.3567250
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energy: 393.4547037
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entropy: 508.4499421
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heat_capacity: 198.3687182
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energy: 395.4383310
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entropy: 509.4543727
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energy: 401.3899202
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energy: 403.3740131
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entropy: 513.4225739
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entropy: 514.4024847
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