phonopy/example/Cu-QHA/thermal_properties.yaml-09

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# Thermal properties / unit cell (natom)
unit:
temperature: K
free_energy: kJ/mol
entropy: J/K/mol
heat_capacity: J/K/mol
natom: 4
volume: 51.1580685636
num_modes: 96000
num_integrated_modes: 96000
zero_point_energy: 9.5801849
high_T_entropy: 413.0579010
thermal_properties:
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free_energy: 9.5801849
entropy: 0.0000000
heat_capacity: 0.0000000
energy: 9.5801849
- temperature: 10.0000000
free_energy: 9.5800165
entropy: 0.0703188
heat_capacity: 0.2241135
energy: 9.5807197
- temperature: 20.0000000
free_energy: 9.5768395
entropy: 0.7593727
heat_capacity: 2.7976520
energy: 9.5920269
- temperature: 30.0000000
free_energy: 9.5586553
entropy: 3.2627261
heat_capacity: 11.0472613
energy: 9.6565371
- temperature: 40.0000000
free_energy: 9.5038565
entropy: 8.0474956
heat_capacity: 23.1074236
energy: 9.8257563
- temperature: 50.0000000
free_energy: 9.3919513
entropy: 14.5550298
heat_capacity: 35.5404262
energy: 10.1197028
- temperature: 60.0000000
free_energy: 9.2095370
entropy: 22.0354778
heat_capacity: 46.5479271
energy: 10.5316656
- temperature: 70.0000000
free_energy: 8.9499209
entropy: 29.9194741
heat_capacity: 55.6603353
energy: 11.0442840
- temperature: 80.0000000
free_energy: 8.6110123
entropy: 37.8491207
heat_capacity: 62.9985337
energy: 11.6389420
- temperature: 90.0000000
free_energy: 8.1934762
entropy: 45.6205969
heat_capacity: 68.8591159
energy: 12.2993299
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free_energy: 7.6994893
entropy: 53.1272725
heat_capacity: 73.5456781
energy: 13.0122165
- temperature: 110.0000000
free_energy: 7.1319803
entropy: 60.3201376
heat_capacity: 77.3159936
energy: 13.7671955
- temperature: 120.0000000
free_energy: 6.4941879
entropy: 67.1831652
heat_capacity: 80.3741412
energy: 14.5561677
- temperature: 130.0000000
free_energy: 5.7894099
entropy: 73.7186312
heat_capacity: 82.8771585
energy: 15.3728320
- temperature: 140.0000000
free_energy: 5.0208677
entropy: 79.9385342
heat_capacity: 84.9446966
energy: 16.2122625
- temperature: 150.0000000
free_energy: 4.1916355
entropy: 85.8596327
heat_capacity: 86.6678610
energy: 17.0705804
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free_energy: 3.3046088
entropy: 91.5006058
heat_capacity: 88.1163088
energy: 17.9447057
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free_energy: 2.3624937
entropy: 96.8804539
heat_capacity: 89.3436529
energy: 18.8321709
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free_energy: 1.3678085
entropy: 102.0176271
heat_capacity: 90.3914840
energy: 19.7309814
- temperature: 190.0000000
free_energy: 0.3228918
entropy: 106.9295769
heat_capacity: 91.2923386
energy: 20.6395114
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entropy: 111.6325549
heat_capacity: 92.0718879
energy: 21.5564244
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free_energy: -1.9091129
entropy: 116.1415533
heat_capacity: 92.7505580
energy: 22.4806133
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free_energy: -3.0923170
entropy: 120.4703240
heat_capacity: 93.3447338
energy: 23.4111543
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free_energy: -4.3179606
entropy: 124.6314408
heat_capacity: 93.8676623
energy: 24.3472708
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free_energy: -5.5844254
entropy: 128.6363815
heat_capacity: 94.3301337
energy: 25.2883062
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entropy: 132.4956171
heat_capacity: 94.7409994
energy: 26.2337016
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entropy: 136.2187024
heat_capacity: 95.1075695
energy: 27.1829787
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entropy: 139.8143620
heat_capacity: 95.4359196
energy: 28.1357257
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entropy: 143.2905707
heat_capacity: 95.7311296
energy: 29.0915867
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free_energy: -12.4795897
entropy: 146.6546270
heat_capacity: 95.9974713
energy: 30.0502521
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heat_capacity: 96.2385563
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energy: 31.9749494
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