phonopy/example/Al-QHA/thermal_properties.yaml-4

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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: 11.3358086
high_T_entropy: 398.7055476
thermal_properties:
- temperature: 0.0000000
free_energy: 11.3358086
entropy: 0.0000000
heat_capacity: 0.0000000
- temperature: 2.0000000
free_energy: 11.3358082
entropy: 0.0008492
heat_capacity: 0.0026150
- temperature: 4.0000000
free_energy: 11.3358017
entropy: 0.0069023
heat_capacity: 0.0206112
- temperature: 6.0000000
free_energy: 11.3357738
entropy: 0.0230244
heat_capacity: 0.0680712
- temperature: 8.0000000
free_energy: 11.3356999
entropy: 0.0537423
heat_capacity: 0.1578461
- temperature: 10.0000000
free_energy: 11.3355462
entropy: 0.1033883
heat_capacity: 0.3028515
- temperature: 12.0000000
free_energy: 11.3352707
entropy: 0.1764513
heat_capacity: 0.5183953
- temperature: 14.0000000
free_energy: 11.3348215
entropy: 0.2780227
heat_capacity: 0.8241727
- temperature: 16.0000000
free_energy: 11.3341357
entropy: 0.4140590
heat_capacity: 1.2436442
- temperature: 18.0000000
free_energy: 11.3331378
entropy: 0.5912367
heat_capacity: 1.8005339
- temperature: 20.0000000
free_energy: 11.3317387
entropy: 0.8164459
heat_capacity: 2.5144627
- temperature: 22.0000000
free_energy: 11.3298357
entropy: 1.0961529
heat_capacity: 3.3977774
- temperature: 24.0000000
free_energy: 11.3273140
entropy: 1.4358486
heat_capacity: 4.4543847
- temperature: 26.0000000
free_energy: 11.3240495
entropy: 1.8396968
heat_capacity: 5.6803046
- temperature: 28.0000000
free_energy: 11.3199107
entropy: 2.3103953
heat_capacity: 7.0652224
- temperature: 30.0000000
free_energy: 11.3147624
entropy: 2.8492079
heat_capacity: 8.5943682
- temperature: 32.0000000
free_energy: 11.3084684
entropy: 3.4561040
heat_capacity: 10.2502865
- temperature: 34.0000000
free_energy: 11.3008934
entropy: 4.1299563
heat_capacity: 12.0142906
- temperature: 36.0000000
free_energy: 11.2919053
entropy: 4.8687532
heat_capacity: 13.8675493
- temperature: 38.0000000
free_energy: 11.2813768
entropy: 5.6698044
heat_capacity: 15.7918403
- temperature: 40.0000000
free_energy: 11.2691867
entropy: 6.5299246
heat_capacity: 17.7700325
- temperature: 42.0000000
free_energy: 11.2552201
entropy: 7.4455911
heat_capacity: 19.7863677
- temperature: 44.0000000
free_energy: 11.2393698
entropy: 8.4130741
heat_capacity: 21.8265966
- temperature: 46.0000000
free_energy: 11.2215358
entropy: 9.4285419
heat_capacity: 23.8780175
- temperature: 48.0000000
free_energy: 11.2016262
entropy: 10.4881437
heat_capacity: 25.9294503
- temperature: 50.0000000
free_energy: 11.1795564
entropy: 11.5880736
heat_capacity: 27.9711691
- temperature: 52.0000000
free_energy: 11.1552495
entropy: 12.7246191
heat_capacity: 29.9948103
- temperature: 54.0000000
free_energy: 11.1286359
entropy: 13.8941963
heat_capacity: 31.9932678
- temperature: 56.0000000
free_energy: 11.0996530
entropy: 15.0933749
heat_capacity: 33.9605820
- temperature: 58.0000000
free_energy: 11.0682448
entropy: 16.3188952
heat_capacity: 35.8918286
- temperature: 60.0000000
free_energy: 11.0343619
entropy: 17.5676778
heat_capacity: 37.7830100
- temperature: 62.0000000
free_energy: 10.9979605
entropy: 18.8368291
heat_capacity: 39.6309511
- temperature: 64.0000000
free_energy: 10.9590028
entropy: 20.1236419
heat_capacity: 41.4332024
- temperature: 66.0000000
free_energy: 10.9174559
entropy: 21.4255937
heat_capacity: 43.1879488
- temperature: 68.0000000
free_energy: 10.8732919
entropy: 22.7403421
heat_capacity: 44.8939272
- temperature: 70.0000000
free_energy: 10.8264874
entropy: 24.0657186
heat_capacity: 46.5503503
- temperature: 72.0000000
free_energy: 10.7770233
entropy: 25.3997220
heat_capacity: 48.1568390
- temperature: 74.0000000
free_energy: 10.7248840
entropy: 26.7405101
heat_capacity: 49.7133604
- temperature: 76.0000000
free_energy: 10.6700578
entropy: 28.0863910
heat_capacity: 51.2201740
- temperature: 78.0000000
free_energy: 10.6125361
entropy: 29.4358148
heat_capacity: 52.6777831
- temperature: 80.0000000
free_energy: 10.5523132
entropy: 30.7873648
heat_capacity: 54.0868922
- temperature: 82.0000000
free_energy: 10.4893861
entropy: 32.1397486
heat_capacity: 55.4483700
- temperature: 84.0000000
free_energy: 10.4237544
entropy: 33.4917897
heat_capacity: 56.7632168
- temperature: 86.0000000
free_energy: 10.3554199
entropy: 34.8424199
heat_capacity: 58.0325364
- temperature: 88.0000000
free_energy: 10.2843863
entropy: 36.1906706
heat_capacity: 59.2575118
- temperature: 90.0000000
free_energy: 10.2106594
entropy: 37.5356659
heat_capacity: 60.4393846
- temperature: 92.0000000
free_energy: 10.1342463
entropy: 38.8766156
heat_capacity: 61.5794370
- temperature: 94.0000000
free_energy: 10.0551561
entropy: 40.2128081
heat_capacity: 62.6789769
- temperature: 96.0000000
free_energy: 9.9733987
entropy: 41.5436047
heat_capacity: 63.7393249
- temperature: 98.0000000
free_energy: 9.8889856
entropy: 42.8684332
heat_capacity: 64.7618040
- temperature: 100.0000000
free_energy: 9.8019293
entropy: 44.1867831
heat_capacity: 65.7477308
- temperature: 102.0000000
free_energy: 9.7122431
entropy: 45.4981999
heat_capacity: 66.6984078
- temperature: 104.0000000
free_energy: 9.6199414
entropy: 46.8022808
heat_capacity: 67.6151180
- temperature: 106.0000000
free_energy: 9.5250391
entropy: 48.0986703
heat_capacity: 68.4991195
- temperature: 108.0000000
free_energy: 9.4275520
entropy: 49.3870559
heat_capacity: 69.3516424
- temperature: 110.0000000
free_energy: 9.3274964
entropy: 50.6671649
heat_capacity: 70.1738855
- temperature: 112.0000000
free_energy: 9.2248891
entropy: 51.9387603
heat_capacity: 70.9670141
- temperature: 114.0000000
free_energy: 9.1197472
entropy: 53.2016383
heat_capacity: 71.7321586
- temperature: 116.0000000
free_energy: 9.0120884
entropy: 54.4556249
heat_capacity: 72.4704132
- temperature: 118.0000000
free_energy: 8.9019307
entropy: 55.7005735
heat_capacity: 73.1828356
- temperature: 120.0000000
free_energy: 8.7892922
entropy: 56.9363623
heat_capacity: 73.8704463
- temperature: 122.0000000
free_energy: 8.6741914
entropy: 58.1628922
heat_capacity: 74.5342291
- temperature: 124.0000000
free_energy: 8.5566469
entropy: 59.3800846
heat_capacity: 75.1751310
- temperature: 126.0000000
free_energy: 8.4366774
entropy: 60.5878794
heat_capacity: 75.7940628
- temperature: 128.0000000
free_energy: 8.3143017
entropy: 61.7862336
heat_capacity: 76.3918998
- temperature: 130.0000000
free_energy: 8.1895387
entropy: 62.9751194
heat_capacity: 76.9694826
- temperature: 132.0000000
free_energy: 8.0624075
entropy: 64.1545229
heat_capacity: 77.5276179
- temperature: 134.0000000
free_energy: 7.9329270
entropy: 65.3244426
heat_capacity: 78.0670792
- temperature: 136.0000000
free_energy: 7.8011161
entropy: 66.4848885
heat_capacity: 78.5886084
- temperature: 138.0000000
free_energy: 7.6669937
entropy: 67.6358806
heat_capacity: 79.0929162
- temperature: 140.0000000
free_energy: 7.5305788
entropy: 68.7774480
heat_capacity: 79.5806835
- temperature: 142.0000000
free_energy: 7.3918902
entropy: 69.9096281
heat_capacity: 80.0525625
- temperature: 144.0000000
free_energy: 7.2509465
entropy: 71.0324658
heat_capacity: 80.5091776
- temperature: 146.0000000
free_energy: 7.1077665
entropy: 72.1460123
heat_capacity: 80.9511265
- temperature: 148.0000000
free_energy: 6.9623687
entropy: 73.2503248
heat_capacity: 81.3789813
- temperature: 150.0000000
free_energy: 6.8147713
entropy: 74.3454658
heat_capacity: 81.7932897
- temperature: 152.0000000
free_energy: 6.6649929
entropy: 75.4315023
heat_capacity: 82.1945757
- temperature: 154.0000000
free_energy: 6.5130514
entropy: 76.5085053
heat_capacity: 82.5833407
- temperature: 156.0000000
free_energy: 6.3589648
entropy: 77.5765496
heat_capacity: 82.9600647
- temperature: 158.0000000
free_energy: 6.2027511
entropy: 78.6357129
heat_capacity: 83.3252069
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free_energy: 6.0444278
entropy: 79.6860757
heat_capacity: 83.6792068
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free_energy: 5.8840126
entropy: 80.7277210
heat_capacity: 84.0224849
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free_energy: 5.7215227
entropy: 81.7607336
heat_capacity: 84.3554439
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free_energy: 5.5569753
entropy: 82.7852000
heat_capacity: 84.6784689
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free_energy: 5.3903875
entropy: 83.8012081
heat_capacity: 84.9919289
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free_energy: 5.2217761
entropy: 84.8088472
heat_capacity: 85.2961770
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free_energy: 5.0511577
entropy: 85.8082071
heat_capacity: 85.5915513
- temperature: 174.0000000
free_energy: 4.8785487
entropy: 86.7993787
heat_capacity: 85.8783755
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free_energy: 4.7039655
entropy: 87.7824531
heat_capacity: 86.1569599
- temperature: 178.0000000
free_energy: 4.5274242
entropy: 88.7575220
heat_capacity: 86.4276015
- temperature: 180.0000000
free_energy: 4.3489407
entropy: 89.7246770
heat_capacity: 86.6905848
- temperature: 182.0000000
free_energy: 4.1685308
entropy: 90.6840100
heat_capacity: 86.9461827
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free_energy: 3.9862098
entropy: 91.6356127
heat_capacity: 87.1946565
- temperature: 186.0000000
free_energy: 3.8019934
entropy: 92.5795765
heat_capacity: 87.4362568
- temperature: 188.0000000
free_energy: 3.6158966
entropy: 93.5159926
heat_capacity: 87.6712238
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free_energy: 3.4279344
entropy: 94.4449519
heat_capacity: 87.8997880
- temperature: 192.0000000
free_energy: 3.2381217
entropy: 95.3665445
heat_capacity: 88.1221703
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free_energy: 3.0464731
entropy: 96.2808602
heat_capacity: 88.3385827
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free_energy: 2.8530030
entropy: 97.1879882
heat_capacity: 88.5492286
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heat_capacity: 88.7543032
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heat_capacity: 89.1484809
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free_energy: 2.0611917
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heat_capacity: 89.3379366
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heat_capacity: 89.5225272
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