phonopy/example/Al-QHA/thermal_properties.yaml--5

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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: 19.7511140
high_T_entropy: 342.1352451
thermal_properties:
- temperature: 0.0000000
free_energy: 19.7511140
entropy: 0.0000000
heat_capacity: 0.0000000
- temperature: 2.0000000
free_energy: 19.7511140
entropy: 0.0000635
heat_capacity: 0.0002666
- temperature: 4.0000000
free_energy: 19.7511133
entropy: 0.0007107
heat_capacity: 0.0022247
- temperature: 6.0000000
free_energy: 19.7511104
entropy: 0.0024758
heat_capacity: 0.0075383
- temperature: 8.0000000
free_energy: 19.7511023
entropy: 0.0059282
heat_capacity: 0.0179578
- temperature: 10.0000000
free_energy: 19.7510851
entropy: 0.0116530
heat_capacity: 0.0353057
- temperature: 12.0000000
free_energy: 19.7510538
entropy: 0.0202574
heat_capacity: 0.0615224
- temperature: 14.0000000
free_energy: 19.7510018
entropy: 0.0323792
heat_capacity: 0.0987205
- temperature: 16.0000000
free_energy: 19.7509215
entropy: 0.0486985
heat_capacity: 0.1492688
- temperature: 18.0000000
free_energy: 19.7508037
entropy: 0.0699548
heat_capacity: 0.2159134
- temperature: 20.0000000
free_energy: 19.7506378
entropy: 0.0969687
heat_capacity: 0.3019114
- temperature: 22.0000000
free_energy: 19.7504114
entropy: 0.1306645
heat_capacity: 0.4111197
- temperature: 24.0000000
free_energy: 19.7501100
entropy: 0.1720868
heat_capacity: 0.5479826
- temperature: 26.0000000
free_energy: 19.7497171
entropy: 0.2224046
heat_capacity: 0.7173950
- temperature: 28.0000000
free_energy: 19.7492136
entropy: 0.2828990
heat_capacity: 0.9244634
- temperature: 30.0000000
free_energy: 19.7485778
entropy: 0.3549376
heat_capacity: 1.1742142
- temperature: 32.0000000
free_energy: 19.7477852
entropy: 0.4399372
heat_capacity: 1.4713020
- temperature: 34.0000000
free_energy: 19.7468085
entropy: 0.5393218
heat_capacity: 1.8197615
- temperature: 36.0000000
free_energy: 19.7456174
entropy: 0.6544796
heat_capacity: 2.2228267
- temperature: 38.0000000
free_energy: 19.7441791
entropy: 0.7867246
heat_capacity: 2.6828251
- temperature: 40.0000000
free_energy: 19.7424583
entropy: 0.9372641
heat_capacity: 3.2011424
- temperature: 42.0000000
free_energy: 19.7404172
entropy: 1.1071735
heat_capacity: 3.7782436
- temperature: 44.0000000
free_energy: 19.7380161
entropy: 1.2973798
heat_capacity: 4.4137382
- temperature: 46.0000000
free_energy: 19.7352136
entropy: 1.5086517
heat_capacity: 5.1064710
- temperature: 48.0000000
free_energy: 19.7319670
entropy: 1.7415962
heat_capacity: 5.8546296
- temperature: 50.0000000
free_energy: 19.7282325
entropy: 1.9966604
heat_capacity: 6.6558558
- temperature: 52.0000000
free_energy: 19.7239654
entropy: 2.2741375
heat_capacity: 7.5073556
- temperature: 54.0000000
free_energy: 19.7191209
entropy: 2.5741754
heat_capacity: 8.4060011
- temperature: 56.0000000
free_energy: 19.7136537
entropy: 2.8967875
heat_capacity: 9.3484246
- temperature: 58.0000000
free_energy: 19.7075187
entropy: 3.2418644
heat_capacity: 10.3310995
- temperature: 60.0000000
free_energy: 19.7006714
entropy: 3.6091869
heat_capacity: 11.3504120
- temperature: 62.0000000
free_energy: 19.6930674
entropy: 3.9984379
heat_capacity: 12.4027207
- temperature: 64.0000000
free_energy: 19.6846633
entropy: 4.4092153
heat_capacity: 13.4844060
- temperature: 66.0000000
free_energy: 19.6754165
entropy: 4.8410436
heat_capacity: 14.5919110
- temperature: 68.0000000
free_energy: 19.6652854
entropy: 5.2933850
heat_capacity: 15.7217736
- temperature: 70.0000000
free_energy: 19.6542297
entropy: 5.7656496
heat_capacity: 16.8706524
- temperature: 72.0000000
free_energy: 19.6422100
entropy: 6.2572054
heat_capacity: 18.0353451
- temperature: 74.0000000
free_energy: 19.6291884
entropy: 6.7673865
heat_capacity: 19.2128031
- temperature: 76.0000000
free_energy: 19.6151285
entropy: 7.2955011
heat_capacity: 20.4001411
- temperature: 78.0000000
free_energy: 19.5999949
entropy: 7.8408387
heat_capacity: 21.5946428
- temperature: 80.0000000
free_energy: 19.5837541
entropy: 8.4026761
heat_capacity: 22.7937640
- temperature: 82.0000000
free_energy: 19.5663737
entropy: 8.9802828
heat_capacity: 23.9951331
- temperature: 84.0000000
free_energy: 19.5478230
entropy: 9.5729262
heat_capacity: 25.1965495
- temperature: 86.0000000
free_energy: 19.5280725
entropy: 10.1798756
heat_capacity: 26.3959803
- temperature: 88.0000000
free_energy: 19.5070944
entropy: 10.8004057
heat_capacity: 27.5915560
- temperature: 90.0000000
free_energy: 19.4848623
entropy: 11.4338001
heat_capacity: 28.7815648
- temperature: 92.0000000
free_energy: 19.4613511
entropy: 12.0793534
heat_capacity: 29.9644467
- temperature: 94.0000000
free_energy: 19.4365372
entropy: 12.7363740
heat_capacity: 31.1387864
- temperature: 96.0000000
free_energy: 19.4103984
entropy: 13.4041854
heat_capacity: 32.3033065
- temperature: 98.0000000
free_energy: 19.3829137
entropy: 14.0821282
heat_capacity: 33.4568598
- temperature: 100.0000000
free_energy: 19.3540636
entropy: 14.7695608
heat_capacity: 34.5984224
- temperature: 102.0000000
free_energy: 19.3238296
entropy: 15.4658609
heat_capacity: 35.7270857
- temperature: 104.0000000
free_energy: 19.2921946
entropy: 16.1704254
heat_capacity: 36.8420494
- temperature: 106.0000000
free_energy: 19.2591427
entropy: 16.8826719
heat_capacity: 37.9426142
- temperature: 108.0000000
free_energy: 19.2246592
entropy: 17.6020382
heat_capacity: 39.0281746
- temperature: 110.0000000
free_energy: 19.1887302
entropy: 18.3279828
heat_capacity: 40.0982125
- temperature: 112.0000000
free_energy: 19.1513432
entropy: 19.0599849
heat_capacity: 41.1522902
- temperature: 114.0000000
free_energy: 19.1124866
entropy: 19.7975442
heat_capacity: 42.1900446
- temperature: 116.0000000
free_energy: 19.0721496
entropy: 20.5401808
heat_capacity: 43.2111808
- temperature: 118.0000000
free_energy: 19.0303228
entropy: 21.2874349
heat_capacity: 44.2154670
- temperature: 120.0000000
free_energy: 18.9869971
entropy: 22.0388667
heat_capacity: 45.2027285
- temperature: 122.0000000
free_energy: 18.9421648
entropy: 22.7940555
heat_capacity: 46.1728433
- temperature: 124.0000000
free_energy: 18.8958187
entropy: 23.5525997
heat_capacity: 47.1257370
- temperature: 126.0000000
free_energy: 18.8479524
entropy: 24.3141159
heat_capacity: 48.0613785
- temperature: 128.0000000
free_energy: 18.7985605
entropy: 25.0782389
heat_capacity: 48.9797758
- temperature: 130.0000000
free_energy: 18.7476379
entropy: 25.8446208
heat_capacity: 49.8809723
- temperature: 132.0000000
free_energy: 18.6951807
entropy: 26.6129304
heat_capacity: 50.7650430
- temperature: 134.0000000
free_energy: 18.6411852
entropy: 27.3828531
heat_capacity: 51.6320913
- temperature: 136.0000000
free_energy: 18.5856484
entropy: 28.1540898
heat_capacity: 52.4822461
- temperature: 138.0000000
free_energy: 18.5285681
entropy: 28.9263564
heat_capacity: 53.3156586
- temperature: 140.0000000
free_energy: 18.4699425
entropy: 29.6993838
heat_capacity: 54.1324998
- temperature: 142.0000000
free_energy: 18.4097702
entropy: 30.4729164
heat_capacity: 54.9329584
- temperature: 144.0000000
free_energy: 18.3480506
entropy: 31.2467126
heat_capacity: 55.7172380
- temperature: 146.0000000
free_energy: 18.2847834
entropy: 32.0205433
heat_capacity: 56.4855557
- temperature: 148.0000000
free_energy: 18.2199686
entropy: 32.7941919
heat_capacity: 57.2381396
- temperature: 150.0000000
free_energy: 18.1536069
entropy: 33.5674537
heat_capacity: 57.9752277
- temperature: 152.0000000
free_energy: 18.0856992
entropy: 34.3401353
heat_capacity: 58.6970659
- temperature: 154.0000000
free_energy: 18.0162468
entropy: 35.1120542
heat_capacity: 59.4039069
- temperature: 156.0000000
free_energy: 17.9452516
entropy: 35.8830382
heat_capacity: 60.0960087
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free_energy: 17.8727154
entropy: 36.6529250
heat_capacity: 60.7736335
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free_energy: 17.7986407
entropy: 37.4215618
heat_capacity: 61.4370467
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free_energy: 17.7230301
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heat_capacity: 62.0865159
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free_energy: 17.6458865
entropy: 38.9545185
heat_capacity: 62.7223100
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free_energy: 17.5672131
entropy: 39.7185761
heat_capacity: 63.3446986
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free_energy: 17.4870134
entropy: 40.4808583
heat_capacity: 63.9539510
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free_energy: 17.4052909
entropy: 41.2412532
heat_capacity: 64.5503360
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free_energy: 17.3220497
entropy: 41.9996560
heat_capacity: 65.1341210
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free_energy: 17.2372937
entropy: 42.7559686
heat_capacity: 65.7055718
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free_energy: 17.1510273
entropy: 43.5100993
heat_capacity: 66.2649516
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free_energy: 17.0632548
entropy: 44.2619626
heat_capacity: 66.8125216
- temperature: 180.0000000
free_energy: 16.9739810
entropy: 45.0114786
heat_capacity: 67.3485396
- temperature: 182.0000000
free_energy: 16.8832105
entropy: 45.7585730
heat_capacity: 67.8732606
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free_energy: 16.7909483
entropy: 46.5031764
heat_capacity: 68.3869358
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free_energy: 16.6971995
entropy: 47.2452249
heat_capacity: 68.8898131
- temperature: 188.0000000
free_energy: 16.6019692
entropy: 47.9846587
heat_capacity: 69.3821363
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free_energy: 16.5052627
entropy: 48.7214229
heat_capacity: 69.8641453
- temperature: 192.0000000
free_energy: 16.4070853
entropy: 49.4554665
heat_capacity: 70.3360759
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free_energy: 16.3074426
entropy: 50.1867428
heat_capacity: 70.7981597
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free_energy: 16.2063402
entropy: 50.9152087
heat_capacity: 71.2506239
- temperature: 198.0000000
free_energy: 16.1037837
entropy: 51.6408246
heat_capacity: 71.6936916
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entropy: 52.3635546
heat_capacity: 72.1275811
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free_energy: 15.8943314
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heat_capacity: 72.5525066
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free_energy: 15.7874473
entropy: 53.8002285
heat_capacity: 72.9686777
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free_energy: 15.6791325
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heat_capacity: 73.3762996
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free_energy: 15.5693929
entropy: 55.2250034
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