phonopy/example/Al-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: 4
zero_point_energy: 16.7316974
high_T_entropy: 358.9206036
thermal_properties:
- temperature: 0.0000000
free_energy: 16.7316974
entropy: 0.0000000
heat_capacity: 0.0000000
- temperature: 2.0000000
free_energy: 16.7316973
entropy: 0.0001424
heat_capacity: 0.0005154
- temperature: 4.0000000
free_energy: 16.7316961
entropy: 0.0013486
heat_capacity: 0.0041409
- temperature: 6.0000000
free_energy: 16.7316906
entropy: 0.0046325
heat_capacity: 0.0140175
- temperature: 8.0000000
free_energy: 16.7316755
entropy: 0.0110479
heat_capacity: 0.0333499
- temperature: 10.0000000
free_energy: 16.7316436
entropy: 0.0216716
heat_capacity: 0.0654768
- temperature: 12.0000000
free_energy: 16.7315853
entropy: 0.0376186
heat_capacity: 0.1139652
- temperature: 14.0000000
free_energy: 16.7314888
entropy: 0.0600660
heat_capacity: 0.1827884
- temperature: 16.0000000
free_energy: 16.7313398
entropy: 0.0902914
heat_capacity: 0.2766037
- temperature: 18.0000000
free_energy: 16.7311215
entropy: 0.1297241
heat_capacity: 0.4010514
- temperature: 20.0000000
free_energy: 16.7308137
entropy: 0.1799945
heat_capacity: 0.5628913
- temperature: 22.0000000
free_energy: 16.7303930
entropy: 0.2429587
heat_capacity: 0.7698318
- temperature: 24.0000000
free_energy: 16.7298320
entropy: 0.3206840
heat_capacity: 1.0300557
- temperature: 26.0000000
free_energy: 16.7290990
entropy: 0.4153943
heat_capacity: 1.3515745
- temperature: 28.0000000
free_energy: 16.7281576
entropy: 0.5293869
heat_capacity: 1.7415769
- temperature: 30.0000000
free_energy: 16.7269670
entropy: 0.6649357
heat_capacity: 2.2059051
- temperature: 32.0000000
free_energy: 16.7254820
entropy: 0.8241992
heat_capacity: 2.7487215
- temperature: 34.0000000
free_energy: 16.7236531
entropy: 1.0091414
heat_capacity: 3.3723741
- temperature: 36.0000000
free_energy: 16.7214272
entropy: 1.2214724
heat_capacity: 4.0774280
- temperature: 38.0000000
free_energy: 16.7187480
entropy: 1.4626108
heat_capacity: 4.8628173
- temperature: 40.0000000
free_energy: 16.7155568
entropy: 1.7336651
heat_capacity: 5.7260677
- temperature: 42.0000000
free_energy: 16.7117929
entropy: 2.0354317
heat_capacity: 6.6635520
- temperature: 44.0000000
free_energy: 16.7073943
entropy: 2.3684054
heat_capacity: 7.6707482
- temperature: 46.0000000
free_energy: 16.7022983
entropy: 2.7327985
heat_capacity: 8.7424815
- temperature: 48.0000000
free_energy: 16.6964422
entropy: 3.1285660
heat_capacity: 9.8731401
- temperature: 50.0000000
free_energy: 16.6897633
entropy: 3.5554334
heat_capacity: 11.0568593
- temperature: 52.0000000
free_energy: 16.6822000
entropy: 4.0129261
heat_capacity: 12.2876746
- temperature: 54.0000000
free_energy: 16.6736916
entropy: 4.5003981
heat_capacity: 13.5596452
- temperature: 56.0000000
free_energy: 16.6641789
entropy: 5.0170597
heat_capacity: 14.8669502
- temperature: 58.0000000
free_energy: 16.6536045
entropy: 5.5620033
heat_capacity: 16.2039629
- temperature: 60.0000000
free_energy: 16.6419127
entropy: 6.1342269
heat_capacity: 17.5653047
- temperature: 62.0000000
free_energy: 16.6290501
entropy: 6.7326550
heat_capacity: 18.9458838
- temperature: 64.0000000
free_energy: 16.6149654
entropy: 7.3561580
heat_capacity: 20.3409201
- temperature: 66.0000000
free_energy: 16.5996096
entropy: 8.0035685
heat_capacity: 21.7459599
- temperature: 68.0000000
free_energy: 16.5829360
entropy: 8.6736954
heat_capacity: 23.1568824
- temperature: 70.0000000
free_energy: 16.5649004
entropy: 9.3653366
heat_capacity: 24.5698993
- temperature: 72.0000000
free_energy: 16.5454611
entropy: 10.0772896
heat_capacity: 25.9815492
- temperature: 74.0000000
free_energy: 16.5245785
entropy: 10.8083602
heat_capacity: 27.3886889
- temperature: 76.0000000
free_energy: 16.5022157
entropy: 11.5573698
heat_capacity: 28.7884810
- temperature: 78.0000000
free_energy: 16.4783379
entropy: 12.3231621
heat_capacity: 30.1783798
- temperature: 80.0000000
free_energy: 16.4529126
entropy: 13.1046074
heat_capacity: 31.5561160
- temperature: 82.0000000
free_energy: 16.4259097
entropy: 13.9006071
heat_capacity: 32.9196804
- temperature: 84.0000000
free_energy: 16.3973012
entropy: 14.7100965
heat_capacity: 34.2673069
- temperature: 86.0000000
free_energy: 16.3670610
entropy: 15.5320471
heat_capacity: 35.5974559
- temperature: 88.0000000
free_energy: 16.3351654
entropy: 16.3654684
heat_capacity: 36.9087978
- temperature: 90.0000000
free_energy: 16.3015922
entropy: 17.2094092
heat_capacity: 38.2001962
- temperature: 92.0000000
free_energy: 16.2663213
entropy: 18.0629577
heat_capacity: 39.4706927
- temperature: 94.0000000
free_energy: 16.2293345
entropy: 18.9252424
heat_capacity: 40.7194915
- temperature: 96.0000000
free_energy: 16.1906151
entropy: 19.7954314
heat_capacity: 41.9459451
- temperature: 98.0000000
free_energy: 16.1501480
entropy: 20.6727325
heat_capacity: 43.1495406
- temperature: 100.0000000
free_energy: 16.1079199
entropy: 21.5563924
heat_capacity: 44.3298870
- temperature: 102.0000000
free_energy: 16.0639187
entropy: 22.4456958
heat_capacity: 45.4867031
- temperature: 104.0000000
free_energy: 16.0181338
entropy: 23.3399648
heat_capacity: 46.6198063
- temperature: 106.0000000
free_energy: 15.9705560
entropy: 24.2385573
heat_capacity: 47.7291024
- temperature: 108.0000000
free_energy: 15.9211771
entropy: 25.1408664
heat_capacity: 48.8145758
- temperature: 110.0000000
free_energy: 15.8699904
entropy: 26.0463190
heat_capacity: 49.8762805
- temperature: 112.0000000
free_energy: 15.8169901
entropy: 26.9543744
heat_capacity: 50.9143324
- temperature: 114.0000000
free_energy: 15.7621715
entropy: 27.8645233
heat_capacity: 51.9289015
- temperature: 116.0000000
free_energy: 15.7055309
entropy: 28.7762862
heat_capacity: 52.9202049
- temperature: 118.0000000
free_energy: 15.6470656
entropy: 29.6892123
heat_capacity: 53.8885012
- temperature: 120.0000000
free_energy: 15.5867736
entropy: 30.6028783
heat_capacity: 54.8340842
- temperature: 122.0000000
free_energy: 15.5246539
entropy: 31.5168869
heat_capacity: 55.7572781
- temperature: 124.0000000
free_energy: 15.4607061
entropy: 32.4308657
heat_capacity: 56.6584330
- temperature: 126.0000000
free_energy: 15.3949306
entropy: 33.3444659
heat_capacity: 57.5379202
- temperature: 128.0000000
free_energy: 15.3273287
entropy: 34.2573612
heat_capacity: 58.3961291
- temperature: 130.0000000
free_energy: 15.2579019
entropy: 35.1692467
heat_capacity: 59.2334634
- temperature: 132.0000000
free_energy: 15.1866526
entropy: 36.0798377
heat_capacity: 60.0503380
- temperature: 134.0000000
free_energy: 15.1135836
entropy: 36.9888685
heat_capacity: 60.8471766
- temperature: 136.0000000
free_energy: 15.0386983
entropy: 37.8960917
heat_capacity: 61.6244094
- temperature: 138.0000000
free_energy: 14.9620006
entropy: 38.8012771
heat_capacity: 62.3824704
- temperature: 140.0000000
free_energy: 14.8834947
entropy: 39.7042105
heat_capacity: 63.1217961
- temperature: 142.0000000
free_energy: 14.8031853
entropy: 40.6046932
heat_capacity: 63.8428234
- temperature: 144.0000000
free_energy: 14.7210777
entropy: 41.5025408
heat_capacity: 64.5459885
- temperature: 146.0000000
free_energy: 14.6371771
entropy: 42.3975826
heat_capacity: 65.2317253
- temperature: 148.0000000
free_energy: 14.5514893
entropy: 43.2896608
heat_capacity: 65.9004647
- temperature: 150.0000000
free_energy: 14.4640205
entropy: 44.1786296
heat_capacity: 66.5526331
- temperature: 152.0000000
free_energy: 14.3747770
entropy: 45.0643547
heat_capacity: 67.1886520
- temperature: 154.0000000
free_energy: 14.2837653
entropy: 45.9467126
heat_capacity: 67.8089371
- temperature: 156.0000000
free_energy: 14.1909924
entropy: 46.8255896
heat_capacity: 68.4138978
- temperature: 158.0000000
free_energy: 14.0964653
entropy: 47.7008819
heat_capacity: 69.0039366
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free_energy: 14.0001913
entropy: 48.5724945
heat_capacity: 69.5794486
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free_energy: 13.9021779
entropy: 49.4403406
heat_capacity: 70.1408216
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free_energy: 13.8024325
entropy: 50.3043416
heat_capacity: 70.6884351
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free_energy: 13.7009631
entropy: 51.1644262
heat_capacity: 71.2226609
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free_energy: 13.5977775
entropy: 52.0205300
heat_capacity: 71.7438623
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free_energy: 13.4928837
entropy: 52.8725952
heat_capacity: 72.2523942
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free_energy: 13.3862898
entropy: 53.7205701
heat_capacity: 72.7486033
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free_energy: 13.2780042
entropy: 54.5644088
heat_capacity: 73.2328276
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free_energy: 13.1680350
entropy: 55.4040707
heat_capacity: 73.7053968
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free_energy: 13.0563907
entropy: 56.2395204
heat_capacity: 74.1666322
- temperature: 180.0000000
free_energy: 12.9430797
entropy: 57.0707271
heat_capacity: 74.6168465
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free_energy: 12.8281106
entropy: 57.8976645
heat_capacity: 75.0563444
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free_energy: 12.7114919
entropy: 58.7203104
heat_capacity: 75.4854222
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free_energy: 12.5932323
entropy: 59.5386465
heat_capacity: 75.9043682
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free_energy: 12.4733402
entropy: 60.3526581
heat_capacity: 76.3134628
- temperature: 190.0000000
free_energy: 12.3518245
entropy: 61.1623339
heat_capacity: 76.7129784
- temperature: 192.0000000
free_energy: 12.2286938
entropy: 61.9676660
heat_capacity: 77.1031799
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free_energy: 12.1039568
entropy: 62.7686490
heat_capacity: 77.4843246
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free_energy: 11.9776221
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heat_capacity: 77.8566623
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free_energy: 11.8496985
entropy: 64.3575609
heat_capacity: 78.2204358
- temperature: 200.0000000
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heat_capacity: 78.5758807
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free_energy: 11.5891195
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heat_capacity: 78.9232258
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free_energy: 11.4564813
entropy: 66.7083314
heat_capacity: 79.2626932
- temperature: 206.0000000
free_energy: 11.3222890
entropy: 67.4832542
heat_capacity: 79.5944984
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free_energy: 11.1865512
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