phonopy/example/Cu-QHA/thermal_properties.yaml-03

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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: 45.7730090104
num_modes: 96000
num_integrated_modes: 96000
zero_point_energy: 12.3971173
high_T_entropy: 388.1205573
thermal_properties:
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free_energy: 12.3971173
entropy: 0.0000000
heat_capacity: 0.0000000
energy: 12.3971173
- temperature: 10.0000000
free_energy: 12.3970268
entropy: 0.0377489
heat_capacity: 0.1182025
energy: 12.3974043
- temperature: 20.0000000
free_energy: 12.3954438
entropy: 0.3634631
heat_capacity: 1.2679962
energy: 12.4027131
- temperature: 30.0000000
free_energy: 12.3869299
entropy: 1.5354864
heat_capacity: 5.4051679
energy: 12.4329945
- temperature: 40.0000000
free_energy: 12.3601947
entropy: 4.0492724
heat_capacity: 12.8800869
energy: 12.5221656
- temperature: 50.0000000
free_energy: 12.3014444
entropy: 7.9034050
heat_capacity: 22.1675935
energy: 12.6966146
- temperature: 60.0000000
free_energy: 12.1986635
entropy: 12.7953648
heat_capacity: 31.7383762
energy: 12.9663854
- temperature: 70.0000000
free_energy: 12.0432663
entropy: 18.3707641
heat_capacity: 40.6781173
energy: 13.3292198
- temperature: 80.0000000
free_energy: 11.8299724
entropy: 24.3316830
heat_capacity: 48.5957083
energy: 13.7765070
- temperature: 90.0000000
free_energy: 11.5560840
entropy: 30.4595476
heat_capacity: 55.4108192
energy: 14.2974432
- temperature: 100.0000000
free_energy: 11.2207270
entropy: 36.6054904
heat_capacity: 61.1934360
energy: 14.8812760
- temperature: 110.0000000
free_energy: 10.8242389
entropy: 42.6732213
heat_capacity: 66.0706889
energy: 15.5182933
- temperature: 120.0000000
free_energy: 10.3677238
entropy: 48.6033993
heat_capacity: 70.1801342
energy: 16.2001317
- temperature: 130.0000000
free_energy: 9.8527457
entropy: 54.3616769
heat_capacity: 73.6493221
energy: 16.9197637
- temperature: 140.0000000
free_energy: 9.2811239
entropy: 59.9302161
heat_capacity: 76.5886919
energy: 17.6713541
- temperature: 150.0000000
free_energy: 8.6547984
entropy: 65.3018863
heat_capacity: 79.0906373
energy: 18.4500813
- temperature: 160.0000000
free_energy: 7.9757439
entropy: 70.4763727
heat_capacity: 81.2311079
energy: 19.2519635
- temperature: 170.0000000
free_energy: 7.2459154
entropy: 75.4575929
heat_capacity: 83.0720141
energy: 20.0737062
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free_energy: 6.4672149
entropy: 80.2519950
heat_capacity: 84.6636701
energy: 20.9125740
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free_energy: 5.6414721
entropy: 84.8674413
heat_capacity: 86.0469746
energy: 21.7662859
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free_energy: 4.7704341
entropy: 89.3124830
heat_capacity: 87.2552474
energy: 22.6329307
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free_energy: 3.8557612
entropy: 93.5958933
heat_capacity: 88.3157272
energy: 23.5108988
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free_energy: 2.8990260
entropy: 97.7263709
heat_capacity: 89.2507751
energy: 24.3988276
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free_energy: 1.9017154
entropy: 101.7123593
heat_capacity: 90.0788330
energy: 25.2955580
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free_energy: 0.8652335
entropy: 105.5619391
heat_capacity: 90.8151839
energy: 26.2000989
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free_energy: -0.2090943
entropy: 109.2827718
heat_capacity: 91.4725556
energy: 27.1115986
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entropy: 112.8820743
heat_capacity: 92.0615995
energy: 28.0293224
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free_energy: -2.4663533
entropy: 116.3666155
heat_capacity: 92.5912728
energy: 28.9526329
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entropy: 119.7427255
heat_capacity: 93.0691432
energy: 29.8809753
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free_energy: -4.8608661
entropy: 123.0163128
heat_capacity: 93.5016336
energy: 30.8138646
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entropy: 126.1928860
heat_capacity: 93.8942197
energy: 31.7508750
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entropy: 129.2775783
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energy: 32.6916317
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entropy: 132.2751718
heat_capacity: 94.5777724
energy: 33.6358029
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heat_capacity: 95.1500249
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heat_capacity: 95.6336366
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heat_capacity: 95.8477554
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heat_capacity: 96.2294356
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