phonopy/example/Cu-QHA/thermal_properties.yaml-06

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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: 48.4655386547
num_modes: 96000
num_integrated_modes: 96000
zero_point_energy: 10.8488610
high_T_entropy: 401.1748619
thermal_properties:
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free_energy: 10.8488610
entropy: 0.0000000
heat_capacity: 0.0000000
energy: 10.8488610
- temperature: 10.0000000
free_energy: 10.8487287
entropy: 0.0550249
heat_capacity: 0.1731855
energy: 10.8492789
- temperature: 20.0000000
free_energy: 10.8463572
entropy: 0.5531046
heat_capacity: 1.9715604
energy: 10.8574193
- temperature: 30.0000000
free_energy: 10.8333249
entropy: 2.3378466
heat_capacity: 8.0249725
energy: 10.9034603
- temperature: 40.0000000
free_energy: 10.7934968
entropy: 5.9247756
heat_capacity: 17.7929877
energy: 11.0304879
- temperature: 50.0000000
free_energy: 10.7095905
entropy: 11.0754560
heat_capacity: 28.8077032
energy: 11.2633633
- temperature: 60.0000000
free_energy: 10.5685124
entropy: 17.2712108
heat_capacity: 39.3004445
energy: 11.6047851
- temperature: 70.0000000
free_energy: 10.3622753
entropy: 24.0389630
heat_capacity: 48.5020743
energy: 12.0450027
- temperature: 80.0000000
free_energy: 10.0869783
entropy: 31.0372424
heat_capacity: 56.2514547
energy: 12.5699577
- temperature: 90.0000000
free_energy: 9.7415088
entropy: 38.0449259
heat_capacity: 62.6594599
energy: 13.1655521
- temperature: 100.0000000
free_energy: 9.3265002
entropy: 44.9283863
heat_capacity: 67.9250501
energy: 13.8193388
- temperature: 110.0000000
free_energy: 8.8436112
entropy: 51.6119991
heat_capacity: 72.2531466
energy: 14.5209311
- temperature: 120.0000000
free_energy: 8.2950585
entropy: 58.0568683
heat_capacity: 75.8244373
energy: 15.2618827
- temperature: 130.0000000
free_energy: 7.6833254
entropy: 64.2467134
heat_capacity: 78.7882147
energy: 16.0353981
- temperature: 140.0000000
free_energy: 7.0109841
entropy: 70.1788548
heat_capacity: 81.2641952
energy: 16.8360237
- temperature: 150.0000000
free_energy: 6.2805902
entropy: 75.8585590
heat_capacity: 83.3471207
energy: 17.6593740
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free_energy: 5.4946222
entropy: 81.2955269
heat_capacity: 85.1116448
energy: 18.5019066
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free_energy: 4.6554490
entropy: 86.5017305
heat_capacity: 86.6166274
energy: 19.3607432
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free_energy: 3.7653138
entropy: 91.4900914
heat_capacity: 87.9086347
energy: 20.2335302
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free_energy: 2.8263297
entropy: 96.2736869
heat_capacity: 89.0246925
energy: 21.1183302
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free_energy: 1.8404800
entropy: 100.8652848
heat_capacity: 89.9944145
energy: 22.0135369
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free_energy: 0.8096232
entropy: 105.2770829
heat_capacity: 90.8416363
energy: 22.9178106
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free_energy: -0.2645007
entropy: 109.5205765
heat_capacity: 91.5856677
energy: 23.8300261
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free_energy: -1.3802632
entropy: 113.6065043
heat_capacity: 92.2422535
energy: 24.7492328
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free_energy: -2.5361389
entropy: 117.5448414
heat_capacity: 92.8243131
energy: 25.6746230
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entropy: 121.3448212
heat_capacity: 93.3425132
energy: 26.6055064
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entropy: 125.0149722
heat_capacity: 93.8057133
energy: 27.5412901
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entropy: 128.5631630
heat_capacity: 94.2213134
energy: 28.4814621
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entropy: 131.9966506
heat_capacity: 94.5955288
energy: 29.4255785
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free_energy: -8.8701649
entropy: 135.3221285
heat_capacity: 94.9336065
energy: 30.3732523
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entropy: 138.5457731
heat_capacity: 95.2399986
energy: 31.3241451
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energy: 34.1933339
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heat_capacity: 96.7577188
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