phonopy/example/Al-QHA/thermal_properties.yaml--3

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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: 17.7138414
high_T_entropy: 353.1350245
thermal_properties:
- temperature: 0.0000000
free_energy: 17.7138414
entropy: 0.0000000
heat_capacity: 0.0000000
- temperature: 2.0000000
free_energy: 17.7138414
entropy: 0.0001086
heat_capacity: 0.0004115
- temperature: 4.0000000
free_energy: 17.7138404
entropy: 0.0010776
heat_capacity: 0.0033266
- temperature: 6.0000000
free_energy: 17.7138360
entropy: 0.0037165
heat_capacity: 0.0112670
- temperature: 8.0000000
free_energy: 17.7138239
entropy: 0.0088750
heat_capacity: 0.0268252
- temperature: 10.0000000
free_energy: 17.7137982
entropy: 0.0174239
heat_capacity: 0.0527092
- temperature: 12.0000000
free_energy: 17.7137513
entropy: 0.0302664
heat_capacity: 0.0918089
- temperature: 14.0000000
free_energy: 17.7136736
entropy: 0.0483543
heat_capacity: 0.1473117
- temperature: 16.0000000
free_energy: 17.7135537
entropy: 0.0727129
heat_capacity: 0.2228883
- temperature: 18.0000000
free_energy: 17.7133778
entropy: 0.1044769
heat_capacity: 0.3229246
- temperature: 20.0000000
free_energy: 17.7131300
entropy: 0.1449301
heat_capacity: 0.4526942
- temperature: 22.0000000
free_energy: 17.7127914
entropy: 0.1955342
heat_capacity: 0.6183461
- temperature: 24.0000000
free_energy: 17.7123400
entropy: 0.2579342
heat_capacity: 0.8266594
- temperature: 26.0000000
free_energy: 17.7117506
entropy: 0.3339343
heat_capacity: 1.0846140
- temperature: 28.0000000
free_energy: 17.7109939
entropy: 0.4254470
heat_capacity: 1.3988854
- temperature: 30.0000000
free_energy: 17.7100371
entropy: 0.5344256
heat_capacity: 1.7753721
- temperature: 32.0000000
free_energy: 17.7088433
entropy: 0.6627911
heat_capacity: 2.2188307
- temperature: 34.0000000
free_energy: 17.7073718
entropy: 0.8123629
heat_capacity: 2.7326524
- temperature: 36.0000000
free_energy: 17.7055786
entropy: 0.9848016
heat_capacity: 3.3187777
- temperature: 38.0000000
free_energy: 17.7034164
entropy: 1.1815646
heat_capacity: 3.9777271
- temperature: 40.0000000
free_energy: 17.7008353
entropy: 1.4038779
heat_capacity: 4.7087143
- temperature: 42.0000000
free_energy: 17.6977832
entropy: 1.6527209
heat_capacity: 5.5098112
- temperature: 44.0000000
free_energy: 17.6942062
entropy: 1.9288241
heat_capacity: 6.3781378
- temperature: 46.0000000
free_energy: 17.6900494
entropy: 2.2326747
heat_capacity: 7.3100560
- temperature: 48.0000000
free_energy: 17.6852569
entropy: 2.5645303
heat_capacity: 8.3013549
- temperature: 50.0000000
free_energy: 17.6797726
entropy: 2.9244359
heat_capacity: 9.3474184
- temperature: 52.0000000
free_energy: 17.6735405
entropy: 3.3122450
heat_capacity: 10.4433722
- temperature: 54.0000000
free_energy: 17.6665052
entropy: 3.7276404
heat_capacity: 11.5842082
- temperature: 56.0000000
free_energy: 17.6586119
entropy: 4.1701567
heat_capacity: 12.7648874
- temperature: 58.0000000
free_energy: 17.6498069
entropy: 4.6392014
heat_capacity: 13.9804234
- temperature: 60.0000000
free_energy: 17.6400378
entropy: 5.1340748
heat_capacity: 15.2259480
- temperature: 62.0000000
free_energy: 17.6292539
entropy: 5.6539891
heat_capacity: 16.4967611
- temperature: 64.0000000
free_energy: 17.6174058
entropy: 6.1980854
heat_capacity: 17.7883690
- temperature: 66.0000000
free_energy: 17.6044460
entropy: 6.7654495
heat_capacity: 19.0965103
- temperature: 68.0000000
free_energy: 17.5903291
entropy: 7.3551254
heat_capacity: 20.4171742
- temperature: 70.0000000
free_energy: 17.5750113
entropy: 7.9661275
heat_capacity: 21.7466111
- temperature: 72.0000000
free_energy: 17.5584510
entropy: 8.5974521
heat_capacity: 23.0813367
- temperature: 74.0000000
free_energy: 17.5406086
entropy: 9.2480855
heat_capacity: 24.4181326
- temperature: 76.0000000
free_energy: 17.5214465
entropy: 9.9170134
heat_capacity: 25.7540423
- temperature: 78.0000000
free_energy: 17.5009291
entropy: 10.6032267
heat_capacity: 27.0863647
- temperature: 80.0000000
free_energy: 17.4790227
entropy: 11.3057276
heat_capacity: 28.4126453
- temperature: 82.0000000
free_energy: 17.4556959
entropy: 12.0235349
heat_capacity: 29.7306662
- temperature: 84.0000000
free_energy: 17.4309190
entropy: 12.7556874
heat_capacity: 31.0384343
- temperature: 86.0000000
free_energy: 17.4046642
entropy: 13.5012472
heat_capacity: 32.3341697
- temperature: 88.0000000
free_energy: 17.3769057
entropy: 14.2593029
heat_capacity: 33.6162925
- temperature: 90.0000000
free_energy: 17.3476193
entropy: 15.0289709
heat_capacity: 34.8834107
- temperature: 92.0000000
free_energy: 17.3167827
entropy: 15.8093971
heat_capacity: 36.1343068
- temperature: 94.0000000
free_energy: 17.2843751
entropy: 16.5997585
heat_capacity: 37.3679261
- temperature: 96.0000000
free_energy: 17.2503775
entropy: 17.3992630
heat_capacity: 38.5833639
- temperature: 98.0000000
free_energy: 17.2147724
entropy: 18.2071506
heat_capacity: 39.7798539
- temperature: 100.0000000
free_energy: 17.1775438
entropy: 19.0226930
heat_capacity: 40.9567569
- temperature: 102.0000000
free_energy: 17.1386770
entropy: 19.8451940
heat_capacity: 42.1135501
- temperature: 104.0000000
free_energy: 17.0981588
entropy: 20.6739884
heat_capacity: 43.2498167
- temperature: 106.0000000
free_energy: 17.0559773
entropy: 21.5084422
heat_capacity: 44.3652364
- temperature: 108.0000000
free_energy: 17.0121217
entropy: 22.3479520
heat_capacity: 45.4595764
- temperature: 110.0000000
free_energy: 16.9665825
entropy: 23.1919438
heat_capacity: 46.5326825
- temperature: 112.0000000
free_energy: 16.9193513
entropy: 24.0398726
heat_capacity: 47.5844719
- temperature: 114.0000000
free_energy: 16.8704207
entropy: 24.8912215
heat_capacity: 48.6149253
- temperature: 116.0000000
free_energy: 16.8197845
entropy: 25.7455007
heat_capacity: 49.6240803
- temperature: 118.0000000
free_energy: 16.7674371
entropy: 26.6022464
heat_capacity: 50.6120250
- temperature: 120.0000000
free_energy: 16.7133741
entropy: 27.4610205
heat_capacity: 51.5788925
- temperature: 122.0000000
free_energy: 16.6575919
entropy: 28.3214088
heat_capacity: 52.5248553
- temperature: 124.0000000
free_energy: 16.6000877
entropy: 29.1830204
heat_capacity: 53.4501206
- temperature: 126.0000000
free_energy: 16.5408593
entropy: 30.0454870
heat_capacity: 54.3549256
- temperature: 128.0000000
free_energy: 16.4799054
entropy: 30.9084614
heat_capacity: 55.2395338
- temperature: 130.0000000
free_energy: 16.4172253
entropy: 31.7716168
heat_capacity: 56.1042312
- temperature: 132.0000000
free_energy: 16.3528190
entropy: 32.6346462
heat_capacity: 56.9493226
- temperature: 134.0000000
free_energy: 16.2866870
entropy: 33.4972607
heat_capacity: 57.7751291
- temperature: 136.0000000
free_energy: 16.2188304
entropy: 34.3591894
heat_capacity: 58.5819849
- temperature: 138.0000000
free_energy: 16.1492509
entropy: 35.2201782
heat_capacity: 59.3702351
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free_energy: 16.0779505
entropy: 36.0799890
heat_capacity: 60.1402334
- temperature: 142.0000000
free_energy: 16.0049319
entropy: 36.9383988
heat_capacity: 60.8923401
- temperature: 144.0000000
free_energy: 15.9301980
entropy: 37.7951990
heat_capacity: 61.6269200
- temperature: 146.0000000
free_energy: 15.8537523
entropy: 38.6501949
heat_capacity: 62.3443416
- temperature: 148.0000000
free_energy: 15.7755985
entropy: 39.5032046
heat_capacity: 63.0449747
- temperature: 150.0000000
free_energy: 15.6957409
entropy: 40.3540586
heat_capacity: 63.7291899
- temperature: 152.0000000
free_energy: 15.6141838
entropy: 41.2025990
heat_capacity: 64.3973570
- temperature: 154.0000000
free_energy: 15.5309321
entropy: 42.0486787
heat_capacity: 65.0498442
- temperature: 156.0000000
free_energy: 15.4459909
entropy: 42.8921615
heat_capacity: 65.6870175
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free_energy: 15.3593653
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heat_capacity: 66.3092393
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free_energy: 15.2710611
entropy: 44.5708388
heat_capacity: 66.9168685
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free_energy: 15.1810839
entropy: 45.4058076
heat_capacity: 67.5102592
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free_energy: 15.0894399
entropy: 46.2377267
heat_capacity: 68.0897609
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free_energy: 14.9961351
entropy: 47.0665039
heat_capacity: 68.6557175
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free_energy: 14.9011760
entropy: 47.8920542
heat_capacity: 69.2084674
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free_energy: 14.8045691
entropy: 48.7142997
heat_capacity: 69.7483429
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free_energy: 14.7063211
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heat_capacity: 70.2756702
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free_energy: 14.6064387
entropy: 50.3485969
heat_capacity: 70.7907690
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free_energy: 14.5049290
entropy: 51.1605242
heat_capacity: 71.2939526
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free_energy: 14.4017990
entropy: 51.9688970
heat_capacity: 71.7855276
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free_energy: 14.2970558
entropy: 52.7736667
heat_capacity: 72.2657937
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free_energy: 14.1907067
entropy: 53.5747897
heat_capacity: 72.7350440
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free_energy: 14.0827591
entropy: 54.3722268
heat_capacity: 73.1935648
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free_energy: 13.9732203
entropy: 55.1659433
heat_capacity: 73.6416357
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free_energy: 13.8620978
entropy: 55.9559083
heat_capacity: 74.0795293
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free_energy: 13.7493992
entropy: 56.7420951
heat_capacity: 74.5075117
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free_energy: 13.6351320
entropy: 57.5244803
heat_capacity: 74.9258422
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free_energy: 13.5193038
entropy: 58.3030441
heat_capacity: 75.3347736
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free_energy: 13.4019224
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heat_capacity: 75.7345521
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free_energy: 13.2829953
entropy: 59.8486431
heat_capacity: 76.1254176
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heat_capacity: 76.8813372
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heat_capacity: 77.2468399
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free_energy: 12.7919857
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heat_capacity: 77.6043267
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