phonopy/example/Cu-QHA/thermal_properties.yaml-07

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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: 49.3630487614
num_modes: 96000
num_integrated_modes: 96000
zero_point_energy: 10.4337038
high_T_entropy: 404.8589776
thermal_properties:
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free_energy: 10.4337038
entropy: 0.0000000
heat_capacity: 0.0000000
energy: 10.4337038
- temperature: 10.0000000
free_energy: 10.4335636
entropy: 0.0584184
heat_capacity: 0.1846458
energy: 10.4341478
- temperature: 20.0000000
free_energy: 10.4310062
entropy: 0.6018305
heat_capacity: 2.1745825
energy: 10.4430428
- temperature: 30.0000000
free_energy: 10.4166982
entropy: 2.5729132
heat_capacity: 8.8365880
energy: 10.4938856
- temperature: 40.0000000
free_energy: 10.3729466
entropy: 6.4925665
heat_capacity: 19.3098084
energy: 10.6326492
- temperature: 50.0000000
free_energy: 10.2813989
entropy: 12.0395067
heat_capacity: 30.8143309
energy: 10.8833742
- temperature: 60.0000000
free_energy: 10.1287092
entropy: 18.6244172
heat_capacity: 41.5291445
energy: 11.2461742
- temperature: 70.0000000
free_energy: 9.9071618
entropy: 25.7394857
heat_capacity: 50.7543933
energy: 11.7089258
- temperature: 80.0000000
free_energy: 9.6133382
entropy: 33.0333707
heat_capacity: 58.4109409
energy: 12.2560079
- temperature: 90.0000000
free_energy: 9.2466382
entropy: 40.2871193
heat_capacity: 64.6695388
energy: 12.8724790
- temperature: 100.0000000
free_energy: 8.8081596
entropy: 47.3736577
heat_capacity: 69.7656088
energy: 13.5455254
- temperature: 110.0000000
free_energy: 8.2999540
entropy: 54.2246873
heat_capacity: 73.9240014
energy: 14.2646696
- temperature: 120.0000000
free_energy: 7.7245606
entropy: 60.8079876
heat_capacity: 77.3352498
energy: 15.0215191
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free_energy: 7.0847236
entropy: 67.1128896
heat_capacity: 80.1527960
energy: 15.8093992
- temperature: 140.0000000
free_energy: 6.3832253
entropy: 73.1412598
heat_capacity: 82.4974627
energy: 16.6230017
- temperature: 150.0000000
free_energy: 5.6227909
entropy: 78.9019866
heat_capacity: 84.4635691
energy: 17.4580889
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free_energy: 4.8060360
entropy: 84.4076379
heat_capacity: 86.1246488
energy: 18.3112581
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free_energy: 3.9354410
entropy: 89.6724536
heat_capacity: 87.5381880
energy: 19.1797581
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free_energy: 3.0133407
entropy: 94.7111537
heat_capacity: 88.7493528
energy: 20.0613483
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free_energy: 2.0419232
entropy: 99.5382484
heat_capacity: 89.7938506
energy: 20.9541904
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free_energy: 1.0232346
entropy: 104.1676529
heat_capacity: 90.7001041
energy: 21.8567651
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free_energy: -0.0408147
entropy: 108.6124897
heat_capacity: 91.4908980
energy: 22.7678081
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free_energy: -1.1484409
entropy: 112.8850039
heat_capacity: 92.1846264
energy: 23.6862599
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free_energy: -2.2979783
entropy: 116.9965459
heat_capacity: 92.7962427
energy: 24.6112272
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free_energy: -3.4878703
entropy: 120.9575933
heat_capacity: 93.3379852
energy: 25.5419521
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entropy: 124.7777944
heat_capacity: 93.8199354
energy: 26.4777878
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entropy: 128.4660225
heat_capacity: 94.2504498
energy: 27.4181795
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entropy: 132.0304345
heat_capacity: 94.6364962
energy: 28.3626487
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entropy: 135.4785292
heat_capacity: 94.9839176
energy: 29.3107808
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free_energy: -9.9947745
entropy: 138.8172046
heat_capacity: 95.2976398
energy: 30.2622148
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heat_capacity: 95.5818372
energy: 31.2166353
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energy: 32.1737651
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