phonopy/example/Cu-QHA/thermal_properties.yaml-10

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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: 52.0555787437
num_modes: 96000
num_integrated_modes: 96000
zero_point_energy: 9.1083411
high_T_entropy: 417.9997992
thermal_properties:
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free_energy: 9.1083411
entropy: 0.0000000
heat_capacity: 0.0000000
energy: 9.1083411
- temperature: 10.0000000
free_energy: 9.1081472
entropy: 0.0810189
heat_capacity: 0.2595946
energy: 9.1089574
- temperature: 20.0000000
free_energy: 9.1044225
entropy: 0.8959044
heat_capacity: 3.3139025
energy: 9.1223405
- temperature: 30.0000000
free_energy: 9.0830617
entropy: 3.8089859
heat_capacity: 12.6632632
energy: 9.1973313
- temperature: 40.0000000
free_energy: 9.0198679
entropy: 9.1959721
heat_capacity: 25.6455747
energy: 9.3877068
- temperature: 50.0000000
free_energy: 8.8933373
entropy: 16.3244311
heat_capacity: 38.5043137
energy: 9.7095588
- temperature: 60.0000000
free_energy: 8.6904093
entropy: 24.3534022
heat_capacity: 49.5543005
energy: 10.1516134
- temperature: 70.0000000
free_energy: 8.4052705
entropy: 32.6902091
heat_capacity: 58.5022397
energy: 10.6935851
- temperature: 80.0000000
free_energy: 8.0367679
entropy: 40.9835233
heat_capacity: 65.5906406
energy: 11.3154498
- temperature: 90.0000000
free_energy: 7.5863841
entropy: 49.0447625
heat_capacity: 71.1821556
energy: 12.0004127
- temperature: 100.0000000
free_energy: 7.0569562
entropy: 56.7827034
heat_capacity: 75.6114955
energy: 12.7352265
- temperature: 110.0000000
free_energy: 6.4519310
entropy: 64.1613217
heat_capacity: 79.1488358
energy: 13.5096763
- temperature: 120.0000000
free_energy: 5.7749485
entropy: 71.1748173
heat_capacity: 82.0014794
energy: 14.3159266
- temperature: 130.0000000
free_energy: 5.0296188
entropy: 77.8333037
heat_capacity: 84.3255361
energy: 15.1479483
- temperature: 140.0000000
free_energy: 4.2194063
entropy: 84.1547321
heat_capacity: 86.2380812
energy: 16.0010688
- temperature: 150.0000000
free_energy: 3.3475768
entropy: 90.1603820
heat_capacity: 87.8271881
energy: 16.8716341
- temperature: 160.0000000
free_energy: 2.4171775
entropy: 95.8723817
heat_capacity: 89.1595606
energy: 17.7567585
- temperature: 170.0000000
free_energy: 1.4310357
entropy: 101.3123820
heat_capacity: 90.2861492
energy: 18.6541407
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free_energy: 0.3917680
entropy: 106.5008860
heat_capacity: 91.2462347
energy: 19.5619275
- temperature: 190.0000000
free_energy: -0.6982074
entropy: 111.4569492
heat_capacity: 92.0703891
energy: 20.4786130
- temperature: 200.0000000
free_energy: -1.8366548
entropy: 116.1980875
heat_capacity: 92.7826301
energy: 21.4029628
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free_energy: -3.0215062
entropy: 120.7402981
heat_capacity: 93.4019983
energy: 22.3339564
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free_energy: -4.2508463
entropy: 125.0981387
heat_capacity: 93.9437200
energy: 23.2707442
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free_energy: -5.5228986
entropy: 129.2848339
heat_capacity: 94.4200723
energy: 24.2126132
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free_energy: -6.8360126
entropy: 133.3123911
heat_capacity: 94.8410320
energy: 25.1589612
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free_energy: -8.1886524
entropy: 137.1917160
heat_capacity: 95.2147669
energy: 26.1092766
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entropy: 140.9327220
heat_capacity: 95.5480100
energy: 27.0631217
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free_energy: -11.0068760
entropy: 144.5444315
heat_capacity: 95.8463489
energy: 28.0201205
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entropy: 148.0350682
heat_capacity: 96.1144487
energy: 28.9799480
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free_energy: -13.9671989
entropy: 151.4121403
heat_capacity: 96.3562275
energy: 29.9423218
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entropy: 154.6825140
heat_capacity: 96.5749940
energy: 30.9069959
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entropy: 157.8524804
heat_capacity: 96.7735571
energy: 31.8737544
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heat_capacity: 96.9543127
energy: 32.8424077
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heat_capacity: 97.2703301
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heat_capacity: 97.4088876
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heat_capacity: 97.5363131
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heat_capacity: 97.6537617
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