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: 42.7311744
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high_T_entropy: 677.9052771
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 42.7311744
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 42.7311744
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- temperature: 10.0000000
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free_energy: 42.7311001
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entropy: 0.0310992
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heat_capacity: 0.0965034
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energy: 42.7314111
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- temperature: 20.0000000
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free_energy: 42.7298419
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entropy: 0.2835242
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heat_capacity: 0.9644691
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energy: 42.7355124
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- temperature: 30.0000000
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free_energy: 42.7232589
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entropy: 1.1910626
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heat_capacity: 4.2716425
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energy: 42.7589908
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- temperature: 40.0000000
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free_energy: 42.7021850
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entropy: 3.2319011
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heat_capacity: 10.6617792
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energy: 42.8314611
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- temperature: 50.0000000
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free_energy: 42.6545649
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entropy: 6.4806609
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heat_capacity: 18.9750947
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energy: 42.9785980
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- temperature: 60.0000000
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free_energy: 42.5691993
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entropy: 10.7408727
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heat_capacity: 28.1174163
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energy: 43.2136517
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- temperature: 70.0000000
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free_energy: 42.4371448
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entropy: 15.7838006
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heat_capacity: 37.5886074
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energy: 43.5420109
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- temperature: 80.0000000
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free_energy: 42.2515198
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entropy: 21.4293359
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heat_capacity: 47.1941189
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energy: 43.9658667
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- temperature: 90.0000000
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free_energy: 42.0069991
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entropy: 27.5434898
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heat_capacity: 56.8050840
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energy: 44.4859132
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- temperature: 100.0000000
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free_energy: 41.6994409
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entropy: 34.0209134
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heat_capacity: 66.2851303
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energy: 45.1015323
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- temperature: 110.0000000
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free_energy: 41.3256659
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entropy: 40.7731941
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heat_capacity: 75.4962889
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energy: 45.8107173
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- temperature: 120.0000000
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free_energy: 40.8833174
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entropy: 47.7236979
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heat_capacity: 84.3194684
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energy: 46.6101612
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- temperature: 130.0000000
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free_energy: 40.3707541
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entropy: 54.8058675
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heat_capacity: 92.6668783
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energy: 47.4955169
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- temperature: 140.0000000
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free_energy: 39.7869522
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entropy: 61.9626915
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heat_capacity: 100.4843815
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energy: 48.4617290
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- temperature: 150.0000000
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free_energy: 39.1314120
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entropy: 69.1462814
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heat_capacity: 107.7475677
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energy: 49.5033542
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- temperature: 160.0000000
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free_energy: 38.4040696
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entropy: 76.3172340
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heat_capacity: 114.4552902
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energy: 50.6148270
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- temperature: 170.0000000
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free_energy: 37.6052161
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entropy: 83.4437806
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heat_capacity: 120.6230028
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energy: 51.7906588
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- temperature: 180.0000000
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free_energy: 36.7354263
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entropy: 90.5008207
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heat_capacity: 126.2770014
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energy: 53.0255740
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- temperature: 190.0000000
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free_energy: 35.7954966
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entropy: 97.4689383
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heat_capacity: 131.4499134
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energy: 54.3145949
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- temperature: 200.0000000
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free_energy: 34.7863932
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entropy: 104.3334710
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heat_capacity: 136.1773955
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energy: 55.6530874
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- temperature: 210.0000000
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free_energy: 33.7092087
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entropy: 111.0836704
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heat_capacity: 140.4958419
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energy: 57.0367794
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- temperature: 220.0000000
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free_energy: 32.5651264
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entropy: 117.7119697
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heat_capacity: 144.4408783
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energy: 58.4617598
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- temperature: 230.0000000
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free_energy: 31.3553925
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entropy: 124.2133614
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heat_capacity: 148.0464311
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energy: 59.9244656
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- temperature: 240.0000000
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free_energy: 30.0812923
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entropy: 130.5848768
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heat_capacity: 151.3442048
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energy: 61.4216627
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- temperature: 250.0000000
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free_energy: 28.7441326
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entropy: 136.8251559
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heat_capacity: 154.3634371
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energy: 62.9504216
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- temperature: 260.0000000
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free_energy: 27.3452271
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entropy: 142.9340970
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heat_capacity: 157.1308378
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energy: 64.5080923
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- temperature: 270.0000000
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free_energy: 25.8858856
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entropy: 148.9125715
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heat_capacity: 159.6706444
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energy: 66.0922799
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- temperature: 280.0000000
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free_energy: 24.3674052
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entropy: 154.7621947
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heat_capacity: 162.0047461
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energy: 67.7008198
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- temperature: 290.0000000
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free_energy: 22.7910640
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entropy: 160.4851416
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heat_capacity: 164.1528470
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energy: 69.3317551
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- temperature: 300.0000000
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free_energy: 21.1581161
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entropy: 166.0839994
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heat_capacity: 166.1326452
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energy: 70.9833159
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- temperature: 310.0000000
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free_energy: 19.4697881
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entropy: 171.5616516
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heat_capacity: 167.9600153
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energy: 72.6539001
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- temperature: 320.0000000
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free_energy: 17.7272768
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entropy: 176.9211841
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heat_capacity: 169.6491863
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energy: 74.3420557
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- temperature: 330.0000000
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free_energy: 15.9317474
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entropy: 182.1658132
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heat_capacity: 171.2129097
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energy: 76.0464658
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- temperature: 340.0000000
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free_energy: 14.0843326
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entropy: 187.2988276
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heat_capacity: 172.6626144
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energy: 77.7659340
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- temperature: 350.0000000
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free_energy: 12.1861318
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entropy: 192.3235441
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heat_capacity: 174.0085492
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energy: 79.4993723
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- temperature: 360.0000000
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free_energy: 10.2382116
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entropy: 197.2432727
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heat_capacity: 175.2599108
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energy: 81.2457898
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- temperature: 370.0000000
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free_energy: 8.2416054
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entropy: 202.0612904
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heat_capacity: 176.4249594
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energy: 83.0042829
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- temperature: 380.0000000
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free_energy: 6.1973141
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entropy: 206.7808211
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heat_capacity: 177.5111215
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energy: 84.7740261
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- temperature: 390.0000000
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free_energy: 4.1063068
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entropy: 211.4050204
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heat_capacity: 178.5250815
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energy: 86.5542647
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- temperature: 400.0000000
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free_energy: 1.9695212
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entropy: 215.9369650
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heat_capacity: 179.4728636
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energy: 88.3443072
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- temperature: 410.0000000
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free_energy: -0.2121350
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entropy: 220.3796453
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heat_capacity: 180.3599035
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energy: 90.1435196
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- temperature: 420.0000000
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free_energy: -2.4377838
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entropy: 224.7359597
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heat_capacity: 181.1911124
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energy: 91.9513193
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- temperature: 430.0000000
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free_energy: -4.7065757
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entropy: 229.0087122
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heat_capacity: 181.9709338
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energy: 93.7671706
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- temperature: 440.0000000
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free_energy: -7.0176886
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entropy: 233.2006106
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heat_capacity: 182.7033932
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energy: 95.5905801
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- temperature: 450.0000000
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free_energy: -9.3703271
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entropy: 237.3142663
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heat_capacity: 183.3921427
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energy: 97.4210928
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- temperature: 460.0000000
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free_energy: -11.7637215
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entropy: 241.3521952
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heat_capacity: 184.0404999
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energy: 99.2582883
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- temperature: 470.0000000
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free_energy: -14.1971266
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entropy: 245.3168188
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heat_capacity: 184.6514830
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energy: 101.1017782
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- temperature: 480.0000000
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free_energy: -16.6698213
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entropy: 249.2104664
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heat_capacity: 185.2278410
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energy: 102.9512026
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- temperature: 490.0000000
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free_energy: -19.1811069
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entropy: 253.0353773
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heat_capacity: 185.7720817
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energy: 104.8062280
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- temperature: 500.0000000
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free_energy: -21.7303069
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entropy: 256.7937034
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heat_capacity: 186.2864955
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energy: 106.6665448
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- temperature: 510.0000000
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free_energy: -24.3167659
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entropy: 260.4875125
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heat_capacity: 186.7731770
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energy: 108.5318655
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- temperature: 520.0000000
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free_energy: -26.9398487
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entropy: 264.1187905
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heat_capacity: 187.2340444
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energy: 110.4019224
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- temperature: 530.0000000
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free_energy: -29.5989396
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entropy: 267.6894450
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heat_capacity: 187.6708563
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energy: 112.2764662
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- temperature: 540.0000000
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free_energy: -32.2934416
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entropy: 271.2013080
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heat_capacity: 188.0852273
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energy: 114.1552647
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- temperature: 550.0000000
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free_energy: -35.0227757
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entropy: 274.6561393
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heat_capacity: 188.4786415
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energy: 116.0381009
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- temperature: 560.0000000
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free_energy: -37.7863800
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entropy: 278.0556289
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heat_capacity: 188.8524644
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energy: 117.9247722
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- temperature: 570.0000000
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free_energy: -40.5837092
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entropy: 281.4014005
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heat_capacity: 189.2079543
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energy: 119.8150891
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- temperature: 580.0000000
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free_energy: -43.4142341
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entropy: 284.6950141
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heat_capacity: 189.5462718
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energy: 121.7088741
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- temperature: 590.0000000
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free_energy: -46.2774406
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entropy: 287.9379687
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heat_capacity: 189.8684884
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energy: 123.6059609
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- temperature: 600.0000000
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free_energy: -49.1728294
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entropy: 291.1317049
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heat_capacity: 190.1755950
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energy: 125.5061935
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- temperature: 610.0000000
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free_energy: -52.0999153
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entropy: 294.2776078
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heat_capacity: 190.4685083
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energy: 127.4094255
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- temperature: 620.0000000
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free_energy: -55.0582266
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entropy: 297.3770093
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heat_capacity: 190.7480778
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energy: 129.3155192
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- temperature: 630.0000000
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free_energy: -58.0473047
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entropy: 300.4311904
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heat_capacity: 191.0150911
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energy: 131.2243452
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- temperature: 640.0000000
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free_energy: -61.0667038
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entropy: 303.4413834
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heat_capacity: 191.2702794
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energy: 133.1357816
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- temperature: 650.0000000
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free_energy: -64.1159897
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entropy: 306.4087744
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heat_capacity: 191.5143222
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energy: 135.0497136
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- temperature: 660.0000000
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free_energy: -67.1947404
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entropy: 309.3345051
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heat_capacity: 191.7478515
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energy: 136.9660330
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- temperature: 670.0000000
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free_energy: -70.3025446
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entropy: 312.2196750
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heat_capacity: 191.9714555
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energy: 138.8846376
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- temperature: 680.0000000
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free_energy: -73.4390022
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entropy: 315.0653428
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heat_capacity: 192.1856826
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energy: 140.8054309
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- temperature: 690.0000000
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free_energy: -76.6037232
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entropy: 317.8725289
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heat_capacity: 192.3910442
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energy: 142.7283217
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- temperature: 700.0000000
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free_energy: -79.7963278
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entropy: 320.6422166
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heat_capacity: 192.5880176
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energy: 144.6532238
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|
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- temperature: 710.0000000
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free_energy: -83.0164457
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entropy: 323.3753539
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heat_capacity: 192.7770488
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energy: 146.5800556
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|
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- temperature: 720.0000000
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free_energy: -86.2637161
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entropy: 326.0728553
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heat_capacity: 192.9585549
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energy: 148.5087397
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- temperature: 730.0000000
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free_energy: -89.5377870
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entropy: 328.7356026
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heat_capacity: 193.1329262
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energy: 150.4392029
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|
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- temperature: 740.0000000
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free_energy: -92.8383152
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entropy: 331.3644470
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heat_capacity: 193.3005283
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energy: 152.3713756
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- temperature: 750.0000000
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free_energy: -96.1649657
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entropy: 333.9602103
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heat_capacity: 193.4617039
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energy: 154.3051920
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|
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- temperature: 760.0000000
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free_energy: -99.5174117
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entropy: 336.5236857
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heat_capacity: 193.6167746
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energy: 156.2405894
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|
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- temperature: 770.0000000
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free_energy: -102.8953343
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entropy: 339.0556396
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heat_capacity: 193.7660421
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energy: 158.1775082
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|
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- temperature: 780.0000000
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free_energy: -106.2984219
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entropy: 341.5568125
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heat_capacity: 193.9097899
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energy: 160.1158918
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|
|
- temperature: 790.0000000
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free_energy: -109.7263704
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entropy: 344.0279200
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|
heat_capacity: 194.0482847
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|
energy: 162.0556865
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|
|
- temperature: 800.0000000
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free_energy: -113.1788824
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entropy: 346.4696541
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heat_capacity: 194.1817774
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|
energy: 163.9968408
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|
|
- temperature: 810.0000000
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free_energy: -116.6556678
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entropy: 348.8826838
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|
heat_capacity: 194.3105040
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|
energy: 165.9393061
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|
|
|
- temperature: 820.0000000
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|
free_energy: -120.1564426
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entropy: 351.2676565
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|
heat_capacity: 194.4346870
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|
energy: 167.8830358
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|
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- temperature: 830.0000000
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free_energy: -123.6809295
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entropy: 353.6251986
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|
heat_capacity: 194.5545363
|
|
energy: 169.8279854
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|
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- temperature: 840.0000000
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free_energy: -127.2288571
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entropy: 355.9559165
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heat_capacity: 194.6702496
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|
energy: 171.7741127
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|
|
- temperature: 850.0000000
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free_energy: -130.7999603
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entropy: 358.2603971
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|
heat_capacity: 194.7820139
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|
energy: 173.7213773
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- temperature: 860.0000000
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free_energy: -134.3939795
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entropy: 360.5392092
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heat_capacity: 194.8900054
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energy: 175.6697404
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|
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- temperature: 870.0000000
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free_energy: -138.0106608
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entropy: 362.7929036
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heat_capacity: 194.9943911
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energy: 177.6191653
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|
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- temperature: 880.0000000
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free_energy: -141.6497556
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entropy: 365.0220141
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heat_capacity: 195.0953286
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|
energy: 179.5696168
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|
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- temperature: 890.0000000
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free_energy: -145.3110208
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entropy: 367.2270582
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heat_capacity: 195.1929672
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energy: 181.5210609
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|
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- temperature: 900.0000000
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free_energy: -148.9942183
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entropy: 369.4085376
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heat_capacity: 195.2874482
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energy: 183.4734656
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|
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- temperature: 910.0000000
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free_energy: -152.6991147
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entropy: 371.5669390
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heat_capacity: 195.3789054
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|
energy: 185.4267998
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|
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- temperature: 920.0000000
|
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free_energy: -156.4254817
|
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entropy: 373.7027345
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entropy: 514.7481670
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entropy: 515.8015512
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heat_capacity: 198.5676611
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energy: 379.0012101
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free_energy: -601.0269812
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entropy: 516.8494312
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heat_capacity: 198.5779040
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energy: 380.9869381
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|
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free_energy: -606.2006922
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entropy: 517.8918638
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heat_capacity: 198.5879874
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energy: 382.9727677
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free_energy: -611.3848005
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entropy: 518.9289051
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heat_capacity: 198.5979145
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energy: 384.9586973
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free_energy: -616.5792525
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entropy: 519.9606103
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heat_capacity: 198.6076884
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energy: 386.9447254
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entropy: 520.9870338
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heat_capacity: 198.6173125
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energy: 388.9308506
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entropy: 522.0082292
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heat_capacity: 198.6267896
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energy: 390.9170712
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free_energy: -632.2241424
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entropy: 523.0242491
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heat_capacity: 198.6361228
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energy: 392.9033859
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entropy: 524.0351456
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heat_capacity: 198.6453149
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energy: 394.8897932
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energy: 400.8495570
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