phonopy/example/Si-QHA/thermal_properties.yaml-2

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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: 8
num_modes: 192000
num_integrated_modes: 192000
zero_point_energy: 44.0266389
high_T_entropy: 673.3456158
thermal_properties:
- temperature: 0.0000000
free_energy: 44.0266389
entropy: 0.0000000
heat_capacity: 0.0000000
energy: 44.0266389
- temperature: 10.0000000
free_energy: 44.0265673
entropy: 0.0300111
heat_capacity: 0.0932956
energy: 44.0268674
- temperature: 20.0000000
free_energy: 44.0253429
entropy: 0.2777042
heat_capacity: 0.9573664
energy: 44.0308970
- temperature: 30.0000000
free_energy: 44.0188134
entropy: 1.1887728
heat_capacity: 4.3054666
energy: 44.0544766
- temperature: 40.0000000
free_energy: 43.9976910
entropy: 3.2444866
heat_capacity: 10.7206885
energy: 44.1274705
- temperature: 50.0000000
free_energy: 43.9498955
entropy: 6.4997791
heat_capacity: 18.9480734
energy: 44.2748845
- temperature: 60.0000000
free_energy: 43.8644238
entropy: 10.7366016
heat_capacity: 27.8561247
energy: 44.5086199
- temperature: 70.0000000
free_energy: 43.7327049
entropy: 15.7132813
heat_capacity: 36.9631437
energy: 44.8326346
- temperature: 80.0000000
free_energy: 43.5483074
entropy: 21.2470157
heat_capacity: 46.1276137
energy: 45.2480687
- temperature: 90.0000000
free_energy: 43.3063405
entropy: 27.2090434
heat_capacity: 55.2813621
energy: 45.7551544
- temperature: 100.0000000
free_energy: 43.0030203
entropy: 33.5035105
heat_capacity: 64.3370030
energy: 46.3533713
- temperature: 110.0000000
free_energy: 42.6354227
entropy: 40.0525946
heat_capacity: 73.1868299
energy: 47.0412081
- temperature: 120.0000000
free_energy: 42.2013437
entropy: 46.7893539
heat_capacity: 81.7248048
energy: 47.8160662
- temperature: 130.0000000
free_energy: 41.6992064
entropy: 53.6551155
heat_capacity: 89.8638656
energy: 48.6743715
- temperature: 140.0000000
free_energy: 41.1279826
entropy: 60.5987557
heat_capacity: 97.5432975
energy: 49.6118084
- temperature: 150.0000000
free_energy: 40.4871185
entropy: 67.5764633
heat_capacity: 104.7286694
energy: 50.6235880
- temperature: 160.0000000
free_energy: 39.7764632
entropy: 74.5514347
heat_capacity: 111.4078943
energy: 51.7046928
- temperature: 170.0000000
free_energy: 38.9962006
entropy: 81.4933742
heat_capacity: 117.5860051
energy: 52.8500742
- temperature: 180.0000000
free_energy: 38.1467879
entropy: 88.3778373
heat_capacity: 123.2800900
energy: 54.0547986
- temperature: 190.0000000
free_energy: 37.2289004
entropy: 95.1854982
heat_capacity: 128.5150196
energy: 55.3141450
- temperature: 200.0000000
free_energy: 36.2433842
entropy: 101.9014094
heat_capacity: 133.3201264
energy: 56.6236660
- temperature: 210.0000000
free_energy: 35.1912159
entropy: 108.5143020
heat_capacity: 137.7267744
energy: 57.9792193
- temperature: 220.0000000
free_energy: 34.0734692
entropy: 115.0159540
heat_capacity: 141.7666651
energy: 59.3769791
- temperature: 230.0000000
free_energy: 32.8912869
entropy: 121.4006364
heat_capacity: 145.4707155
energy: 60.8134333
- temperature: 240.0000000
free_energy: 31.6458589
entropy: 127.6646389
heat_capacity: 148.8683589
energy: 62.2853723
- temperature: 250.0000000
free_energy: 30.3384035
entropy: 133.8058707
heat_capacity: 151.9871478
energy: 63.7898712
- temperature: 260.0000000
free_energy: 28.9701535
entropy: 139.8235283
heat_capacity: 154.8525665
energy: 65.3242709
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free_energy: 27.5423443
entropy: 145.7178216
heat_capacity: 157.4879820
energy: 66.8861561
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free_energy: 26.0562050
entropy: 151.4897500
heat_capacity: 159.9146870
energy: 68.4733350
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free_energy: 24.5129519
entropy: 157.1409202
heat_capacity: 162.1519965
energy: 70.0838187
- temperature: 300.0000000
free_energy: 22.9137823
entropy: 162.6733991
heat_capacity: 164.2173765
energy: 71.7158021
- temperature: 310.0000000
free_energy: 21.2598715
entropy: 168.0895947
heat_capacity: 166.1265867
energy: 73.3676459
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free_energy: 19.5523692
entropy: 173.3921610
heat_capacity: 167.8938276
energy: 75.0378607
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free_energy: 17.7923977
entropy: 178.5839221
heat_capacity: 169.5318853
energy: 76.7250920
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free_energy: 15.9810503
entropy: 183.6678116
heat_capacity: 171.0522679
energy: 78.4281063
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free_energy: 14.1193910
entropy: 188.6468248
heat_capacity: 172.4653347
energy: 80.1457797
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free_energy: 12.2084534
entropy: 193.5239808
heat_capacity: 173.7804138
energy: 81.8770865
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free_energy: 10.2492409
entropy: 198.3022935
heat_capacity: 175.0059092
energy: 83.6210895
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free_energy: 8.2427270
entropy: 202.9847483
heat_capacity: 176.1493988
energy: 85.3769314
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free_energy: 6.1898556
entropy: 207.5742855
heat_capacity: 177.2177209
energy: 87.1438270
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free_energy: 4.0915414
entropy: 212.0737862
heat_capacity: 178.2170533
energy: 88.9210559
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entropy: 216.4860636
heat_capacity: 179.1529825
energy: 90.7079567
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free_energy: -0.2378982
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heat_capacity: 180.0305664
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heat_capacity: 180.8543897
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heat_capacity: 181.6286132
energy: 96.1208436
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heat_capacity: 182.3570179
energy: 97.9408085
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entropy: 237.3320762
heat_capacity: 183.0430436
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heat_capacity: 183.6898240
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heat_capacity: 184.3002174
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heat_capacity: 184.8768342
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entropy: 256.3730512
heat_capacity: 185.9380839
energy: 108.9957742
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heat_capacity: 188.1447925
energy: 118.3502368
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heat_capacity: 188.5224013
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