mirror of https://github.com/phonopy/phonopy.git
1523 lines
41 KiB
Plaintext
1523 lines
41 KiB
Plaintext
# Thermal properties / unit cell (natom)
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unit:
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temperature: K
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free_energy: kJ/mol
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entropy: J/K/mol
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heat_capacity: J/K/mol
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natom: 4
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volume: 51.1580685636
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num_modes: 96000
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num_integrated_modes: 96000
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zero_point_energy: 9.5801849
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high_T_entropy: 413.0579010
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 9.5801849
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 9.5801849
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- temperature: 10.0000000
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free_energy: 9.5800165
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entropy: 0.0703188
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heat_capacity: 0.2241135
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energy: 9.5807197
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- temperature: 20.0000000
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free_energy: 9.5768395
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entropy: 0.7593727
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heat_capacity: 2.7976520
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energy: 9.5920269
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- temperature: 30.0000000
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free_energy: 9.5586553
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entropy: 3.2627261
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heat_capacity: 11.0472613
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energy: 9.6565371
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- temperature: 40.0000000
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free_energy: 9.5038565
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entropy: 8.0474956
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heat_capacity: 23.1074236
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energy: 9.8257563
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- temperature: 50.0000000
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free_energy: 9.3919513
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entropy: 14.5550298
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heat_capacity: 35.5404262
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energy: 10.1197028
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- temperature: 60.0000000
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free_energy: 9.2095370
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entropy: 22.0354778
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heat_capacity: 46.5479271
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energy: 10.5316656
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- temperature: 70.0000000
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free_energy: 8.9499209
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entropy: 29.9194741
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heat_capacity: 55.6603353
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energy: 11.0442840
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- temperature: 80.0000000
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free_energy: 8.6110123
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entropy: 37.8491207
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heat_capacity: 62.9985337
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energy: 11.6389420
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- temperature: 90.0000000
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free_energy: 8.1934762
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entropy: 45.6205969
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heat_capacity: 68.8591159
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energy: 12.2993299
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- temperature: 100.0000000
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free_energy: 7.6994893
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entropy: 53.1272725
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heat_capacity: 73.5456781
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energy: 13.0122165
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- temperature: 110.0000000
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free_energy: 7.1319803
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entropy: 60.3201376
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heat_capacity: 77.3159936
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energy: 13.7671955
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- temperature: 120.0000000
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free_energy: 6.4941879
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entropy: 67.1831652
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heat_capacity: 80.3741412
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energy: 14.5561677
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- temperature: 130.0000000
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free_energy: 5.7894099
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entropy: 73.7186312
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heat_capacity: 82.8771585
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energy: 15.3728320
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- temperature: 140.0000000
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free_energy: 5.0208677
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entropy: 79.9385342
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heat_capacity: 84.9446966
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energy: 16.2122625
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- temperature: 150.0000000
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free_energy: 4.1916355
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entropy: 85.8596327
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heat_capacity: 86.6678610
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energy: 17.0705804
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- temperature: 160.0000000
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free_energy: 3.3046088
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entropy: 91.5006058
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heat_capacity: 88.1163088
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energy: 17.9447057
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- temperature: 170.0000000
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free_energy: 2.3624937
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entropy: 96.8804539
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heat_capacity: 89.3436529
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energy: 18.8321709
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- temperature: 180.0000000
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free_energy: 1.3678085
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entropy: 102.0176271
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heat_capacity: 90.3914840
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energy: 19.7309814
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- temperature: 190.0000000
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free_energy: 0.3228918
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entropy: 106.9295769
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heat_capacity: 91.2923386
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energy: 20.6395114
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- temperature: 200.0000000
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free_energy: -0.7700866
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entropy: 111.6325549
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heat_capacity: 92.0718879
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energy: 21.5564244
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- temperature: 210.0000000
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free_energy: -1.9091129
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entropy: 116.1415533
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heat_capacity: 92.7505580
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energy: 22.4806133
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- temperature: 220.0000000
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free_energy: -3.0923170
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entropy: 120.4703240
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heat_capacity: 93.3447338
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energy: 23.4111543
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- temperature: 230.0000000
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free_energy: -4.3179606
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entropy: 124.6314408
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heat_capacity: 93.8676623
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energy: 24.3472708
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- temperature: 240.0000000
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free_energy: -5.5844254
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entropy: 128.6363815
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heat_capacity: 94.3301337
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energy: 25.2883062
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- temperature: 250.0000000
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free_energy: -6.8902027
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entropy: 132.4956171
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heat_capacity: 94.7409994
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energy: 26.2337016
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- temperature: 260.0000000
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free_energy: -8.2338840
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entropy: 136.2187024
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heat_capacity: 95.1075695
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energy: 27.1829787
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- temperature: 270.0000000
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free_energy: -9.6141520
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entropy: 139.8143620
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heat_capacity: 95.4359196
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energy: 28.1357257
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- temperature: 280.0000000
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free_energy: -11.0297731
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entropy: 143.2905707
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heat_capacity: 95.7311296
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energy: 29.0915867
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- temperature: 290.0000000
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free_energy: -12.4795897
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entropy: 146.6546270
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heat_capacity: 95.9974713
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energy: 30.0502521
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- temperature: 300.0000000
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free_energy: -13.9625142
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entropy: 149.9132205
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heat_capacity: 96.2385563
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energy: 31.0114520
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- temperature: 310.0000000
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free_energy: -15.4775231
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entropy: 153.0724917
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heat_capacity: 96.4574535
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energy: 31.9749494
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- temperature: 320.0000000
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free_energy: -17.0236518
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entropy: 156.1380864
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heat_capacity: 96.6567832
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energy: 32.9405359
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- temperature: 330.0000000
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free_energy: -18.5999899
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entropy: 159.1152038
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heat_capacity: 96.8387930
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energy: 33.9080273
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- temperature: 340.0000000
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free_energy: -20.2056770
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entropy: 162.0086395
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heat_capacity: 97.0054191
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energy: 34.8772605
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- temperature: 350.0000000
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free_energy: -21.8398986
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entropy: 164.8228246
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heat_capacity: 97.1583365
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energy: 35.8480900
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- temperature: 360.0000000
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free_energy: -23.5018830
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entropy: 167.5618594
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heat_capacity: 97.2989995
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energy: 36.8203864
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- temperature: 370.0000000
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free_energy: -25.1908980
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entropy: 170.2295443
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heat_capacity: 97.4286758
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energy: 37.7940334
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- temperature: 380.0000000
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free_energy: -26.9062478
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entropy: 172.8294074
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heat_capacity: 97.5484743
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energy: 38.7689270
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- temperature: 390.0000000
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free_energy: -28.6472710
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entropy: 175.3647288
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heat_capacity: 97.6593682
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energy: 39.7449732
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- temperature: 400.0000000
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free_energy: -30.4133375
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entropy: 177.8385625
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heat_capacity: 97.7622141
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energy: 40.7220875
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- temperature: 410.0000000
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free_energy: -32.2038468
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entropy: 180.2537562
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heat_capacity: 97.8577688
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energy: 41.7001932
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- temperature: 420.0000000
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free_energy: -34.0182260
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entropy: 182.6129687
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heat_capacity: 97.9467025
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energy: 42.6792208
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- temperature: 430.0000000
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free_energy: -35.8559279
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entropy: 184.9186862
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heat_capacity: 98.0296105
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energy: 43.6591072
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- temperature: 440.0000000
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free_energy: -37.7164292
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entropy: 187.1732362
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heat_capacity: 98.1070228
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energy: 44.6397947
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- temperature: 450.0000000
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free_energy: -39.5992293
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entropy: 189.3788005
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heat_capacity: 98.1794128
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energy: 45.6212309
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- temperature: 460.0000000
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free_energy: -41.5038488
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entropy: 191.5374270
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heat_capacity: 98.2472040
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energy: 46.6033677
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- temperature: 470.0000000
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free_energy: -43.4298278
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entropy: 193.6510400
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heat_capacity: 98.3107767
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energy: 47.5861609
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- temperature: 480.0000000
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free_energy: -45.3767256
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entropy: 195.7214497
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heat_capacity: 98.3704723
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energy: 48.5695703
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- temperature: 490.0000000
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free_energy: -47.3441185
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entropy: 197.7503612
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heat_capacity: 98.4265990
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energy: 49.5535585
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- temperature: 500.0000000
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free_energy: -49.3315998
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entropy: 199.7393822
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heat_capacity: 98.4794347
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energy: 50.5380913
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- temperature: 510.0000000
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free_energy: -51.3387783
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entropy: 201.6900300
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heat_capacity: 98.5292310
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energy: 51.5231371
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- temperature: 520.0000000
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free_energy: -53.3652773
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entropy: 203.6037382
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heat_capacity: 98.5762160
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energy: 52.5086665
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- temperature: 530.0000000
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free_energy: -55.4107344
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entropy: 205.4818625
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heat_capacity: 98.6205967
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energy: 53.4946527
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- temperature: 540.0000000
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free_energy: -57.4748002
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entropy: 207.3256864
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heat_capacity: 98.6625617
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energy: 54.4810704
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- temperature: 550.0000000
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free_energy: -59.5571379
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entropy: 209.1364260
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heat_capacity: 98.7022826
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energy: 55.4678964
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- temperature: 560.0000000
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free_energy: -61.6574223
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entropy: 210.9152347
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heat_capacity: 98.7399162
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energy: 56.4551091
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- temperature: 570.0000000
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free_energy: -63.7753398
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entropy: 212.6632072
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heat_capacity: 98.7756060
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energy: 57.4426883
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- temperature: 580.0000000
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free_energy: -65.9105872
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entropy: 214.3813834
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heat_capacity: 98.8094833
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energy: 58.4306152
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- temperature: 590.0000000
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free_energy: -68.0628714
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entropy: 216.0707521
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heat_capacity: 98.8416683
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energy: 59.4188723
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- temperature: 600.0000000
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free_energy: -70.2319093
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entropy: 217.7322543
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heat_capacity: 98.8722718
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energy: 60.4074433
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- temperature: 610.0000000
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free_energy: -72.4174266
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entropy: 219.3667860
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heat_capacity: 98.9013955
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energy: 61.3963128
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- temperature: 620.0000000
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free_energy: -74.6191580
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entropy: 220.9752009
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heat_capacity: 98.9291330
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energy: 62.3854666
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- temperature: 630.0000000
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free_energy: -76.8368463
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entropy: 222.5583134
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heat_capacity: 98.9555708
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energy: 63.3748912
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- temperature: 640.0000000
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free_energy: -79.0702425
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entropy: 224.1169007
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heat_capacity: 98.9807887
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energy: 64.3645739
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- temperature: 650.0000000
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free_energy: -81.3191050
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entropy: 225.6517049
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heat_capacity: 99.0048605
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energy: 65.3545031
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- temperature: 660.0000000
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free_energy: -83.5831997
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entropy: 227.1634352
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heat_capacity: 99.0278544
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energy: 66.3446676
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- temperature: 670.0000000
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free_energy: -85.8622991
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entropy: 228.6527700
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heat_capacity: 99.0498337
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energy: 67.3350568
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- temperature: 680.0000000
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free_energy: -88.1561826
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entropy: 230.1203583
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heat_capacity: 99.0708572
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energy: 68.3256610
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- temperature: 690.0000000
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free_energy: -90.4646359
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entropy: 231.5668215
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heat_capacity: 99.0909794
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energy: 69.3164710
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- temperature: 700.0000000
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free_energy: -92.7874506
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entropy: 232.9927549
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heat_capacity: 99.1102510
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energy: 70.3074778
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- temperature: 710.0000000
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free_energy: -95.1244244
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entropy: 234.3987292
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heat_capacity: 99.1287193
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energy: 71.2986733
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- temperature: 720.0000000
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free_energy: -97.4753605
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entropy: 235.7852919
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heat_capacity: 99.1464281
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energy: 72.2900497
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- temperature: 730.0000000
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free_energy: -99.8400673
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entropy: 237.1529682
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heat_capacity: 99.1634185
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energy: 73.2815995
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- temperature: 740.0000000
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free_energy: -102.2183586
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entropy: 238.5022626
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heat_capacity: 99.1797287
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energy: 74.2733158
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|
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- temperature: 750.0000000
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free_energy: -104.6100529
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entropy: 239.8336597
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heat_capacity: 99.1953947
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energy: 75.2651919
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|
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- temperature: 760.0000000
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free_energy: -107.0149737
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entropy: 241.1476254
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heat_capacity: 99.2104497
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energy: 76.2572216
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- temperature: 770.0000000
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free_energy: -109.4329488
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entropy: 242.4446075
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heat_capacity: 99.2249251
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energy: 77.2493990
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|
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- temperature: 780.0000000
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free_energy: -111.8638106
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entropy: 243.7250371
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heat_capacity: 99.2388503
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|
energy: 78.2417183
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|
|
- temperature: 790.0000000
|
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free_energy: -114.3073958
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entropy: 244.9893291
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|
heat_capacity: 99.2522528
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energy: 79.2341742
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|
|
- temperature: 800.0000000
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free_energy: -116.7635448
|
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entropy: 246.2378831
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heat_capacity: 99.2651583
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energy: 80.2267617
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|
|
|
- temperature: 810.0000000
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free_energy: -119.2321022
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|
entropy: 247.4710840
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|
heat_capacity: 99.2775911
|
|
energy: 81.2194758
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|
|
|
- temperature: 820.0000000
|
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free_energy: -121.7129165
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entropy: 248.6893031
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heat_capacity: 99.2895740
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|
energy: 82.2123120
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|
|
- temperature: 830.0000000
|
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free_energy: -124.2058396
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entropy: 249.8928981
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|
heat_capacity: 99.3011284
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energy: 83.2052659
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- temperature: 840.0000000
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free_energy: -126.7107269
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entropy: 251.0822144
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|
heat_capacity: 99.3122745
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|
energy: 84.1983332
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|
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- temperature: 850.0000000
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free_energy: -129.2274374
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entropy: 252.2575852
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heat_capacity: 99.3230312
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energy: 85.1915101
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|
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- temperature: 860.0000000
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free_energy: -131.7558332
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entropy: 253.4193323
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heat_capacity: 99.3334165
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energy: 86.1847926
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|
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- temperature: 870.0000000
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free_energy: -134.2957796
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entropy: 254.5677665
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heat_capacity: 99.3434473
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energy: 87.1781772
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|
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- temperature: 880.0000000
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free_energy: -136.8471451
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entropy: 255.7031881
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heat_capacity: 99.3531394
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energy: 88.1716604
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|
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- temperature: 890.0000000
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free_energy: -139.4098010
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entropy: 256.8258875
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heat_capacity: 99.3625081
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energy: 89.1652389
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|
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- temperature: 900.0000000
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free_energy: -141.9836214
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entropy: 257.9361455
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|
heat_capacity: 99.3715674
|
|
energy: 90.1589095
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|
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- temperature: 910.0000000
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free_energy: -144.5684833
|
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entropy: 259.0342336
|
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heat_capacity: 99.3803308
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|
energy: 91.1526693
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