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: 18.7280567
high_T_entropy: 347.4964713
thermal_properties:
- temperature: 0.0000000
free_energy: 18.7280567
entropy: 0.0000000
heat_capacity: 0.0000000
- temperature: 2.0000000
free_energy: 18.7280566
entropy: 0.0000824
heat_capacity: 0.0003289
- temperature: 4.0000000
free_energy: 18.7280559
entropy: 0.0008670
heat_capacity: 0.0026949
- temperature: 6.0000000
free_energy: 18.7280523
entropy: 0.0030053
heat_capacity: 0.0091321
- temperature: 8.0000000
free_energy: 18.7280425
entropy: 0.0071874
heat_capacity: 0.0217522
- temperature: 10.0000000
free_energy: 18.7280217
entropy: 0.0141213
heat_capacity: 0.0427610
- temperature: 12.0000000
free_energy: 18.7279837
entropy: 0.0245423
heat_capacity: 0.0745097
- temperature: 14.0000000
free_energy: 18.7279207
entropy: 0.0392235
heat_capacity: 0.1195734
- temperature: 16.0000000
free_energy: 18.7278234
entropy: 0.0589937
heat_capacity: 0.1808744
- temperature: 18.0000000
free_energy: 18.7276807
entropy: 0.0847611
heat_capacity: 0.2618521
- temperature: 20.0000000
free_energy: 18.7274797
entropy: 0.1175436
heat_capacity: 0.3666245
- temperature: 22.0000000
free_energy: 18.7272051
entropy: 0.1584957
heat_capacity: 0.5000528
- temperature: 24.0000000
free_energy: 18.7268394
entropy: 0.2089227
heat_capacity: 0.6676443
- temperature: 26.0000000
free_energy: 18.7263621
entropy: 0.2702754
heat_capacity: 0.8752957
- temperature: 28.0000000
free_energy: 18.7257499
entropy: 0.3441222
heat_capacity: 1.1289329
- temperature: 30.0000000
free_energy: 18.7249762
entropy: 0.4321063
heat_capacity: 1.4341255
- temperature: 32.0000000
free_energy: 18.7240110
entropy: 0.5358914
heat_capacity: 1.7957443
- temperature: 34.0000000
free_energy: 18.7228210
entropy: 0.6571061
heat_capacity: 2.2177055
- temperature: 36.0000000
free_energy: 18.7213699
entropy: 0.7972930
heat_capacity: 2.7028167
- temperature: 38.0000000
free_energy: 18.7196183
entropy: 0.9578648
heat_capacity: 3.2527216
- temperature: 40.0000000
free_energy: 18.7175240
entropy: 1.1400719
heat_capacity: 3.8679254
- temperature: 42.0000000
free_energy: 18.7150428
entropy: 1.3449804
heat_capacity: 4.5478792
- temperature: 44.0000000
free_energy: 18.7121284
entropy: 1.5734598
heat_capacity: 5.2911020
- temperature: 46.0000000
free_energy: 18.7087328
entropy: 1.8261797
heat_capacity: 6.0953221
- temperature: 48.0000000
free_energy: 18.7048072
entropy: 2.1036135
heat_capacity: 6.9576236
- temperature: 50.0000000
free_energy: 18.7003017
entropy: 2.4060467
heat_capacity: 7.8745884
- temperature: 52.0000000
free_energy: 18.6951662
entropy: 2.7335895
heat_capacity: 8.8424270
- temperature: 54.0000000
free_energy: 18.6893506
entropy: 3.0861914
heat_capacity: 9.8570954
- temperature: 56.0000000
free_energy: 18.6828049
entropy: 3.4636572
heat_capacity: 10.9143968
- temperature: 58.0000000
free_energy: 18.6754796
entropy: 3.8656637
heat_capacity: 12.0100665
- temperature: 60.0000000
free_energy: 18.6673262
entropy: 4.2917756
heat_capacity: 13.1398436
- temperature: 62.0000000
free_energy: 18.6582968
entropy: 4.7414617
heat_capacity: 14.2995282
- temperature: 64.0000000
free_energy: 18.6483450
entropy: 5.2141095
heat_capacity: 15.4850273
- temperature: 66.0000000
free_energy: 18.6374255
entropy: 5.7090394
heat_capacity: 16.6923904
- temperature: 68.0000000
free_energy: 18.6254945
entropy: 6.2255169
heat_capacity: 17.9178360
- temperature: 70.0000000
free_energy: 18.6125096
entropy: 6.7627645
heat_capacity: 19.1577708
- temperature: 72.0000000
free_energy: 18.5984301
entropy: 7.3199721
heat_capacity: 20.4088030
- temperature: 74.0000000
free_energy: 18.5832170
entropy: 7.8963059
heat_capacity: 21.6677500
- temperature: 76.0000000
free_energy: 18.5668327
entropy: 8.4909170
heat_capacity: 22.9316421
- temperature: 78.0000000
free_energy: 18.5492417
entropy: 9.1029480
heat_capacity: 24.1977230
- temperature: 80.0000000
free_energy: 18.5304099
entropy: 9.7315396
heat_capacity: 25.4634474
- temperature: 82.0000000
free_energy: 18.5103051
entropy: 10.3758361
heat_capacity: 26.7264761
- temperature: 84.0000000
free_energy: 18.4888966
entropy: 11.0349892
heat_capacity: 27.9846701
- temperature: 86.0000000
free_energy: 18.4661558
entropy: 11.7081630
heat_capacity: 29.2360832
- temperature: 88.0000000
free_energy: 18.4420552
entropy: 12.3945361
heat_capacity: 30.4789533
- temperature: 90.0000000
free_energy: 18.4165693
entropy: 13.0933053
heat_capacity: 31.7116937
- temperature: 92.0000000
free_energy: 18.3896742
entropy: 13.8036871
heat_capacity: 32.9328834
- temperature: 94.0000000
free_energy: 18.3613474
entropy: 14.5249197
heat_capacity: 34.1412577
- temperature: 96.0000000
free_energy: 18.3315678
entropy: 15.2562643
heat_capacity: 35.3356982
- temperature: 98.0000000
free_energy: 18.3003160
entropy: 15.9970063
heat_capacity: 36.5152235
- temperature: 100.0000000
free_energy: 18.2675740
entropy: 16.7464558
heat_capacity: 37.6789797
- temperature: 102.0000000
free_energy: 18.2333249
entropy: 17.5039482
heat_capacity: 38.8262308
- temperature: 104.0000000
free_energy: 18.1975532
entropy: 18.2688443
heat_capacity: 39.9563503
- temperature: 106.0000000
free_energy: 18.1602450
entropy: 19.0405306
heat_capacity: 41.0688124
- temperature: 108.0000000
free_energy: 18.1213870
entropy: 19.8184190
heat_capacity: 42.1631838
- temperature: 110.0000000
free_energy: 18.0809675
entropy: 20.6019466
heat_capacity: 43.2391161
- temperature: 112.0000000
free_energy: 18.0389758
entropy: 21.3905752
heat_capacity: 44.2963383
- temperature: 114.0000000
free_energy: 17.9954022
entropy: 22.1837914
heat_capacity: 45.3346500
- temperature: 116.0000000
free_energy: 17.9502379
entropy: 22.9811054
heat_capacity: 46.3539148
- temperature: 118.0000000
free_energy: 17.9034753
entropy: 23.7820506
heat_capacity: 47.3540542
- temperature: 120.0000000
free_energy: 17.8551076
entropy: 24.5861833
heat_capacity: 48.3350422
- temperature: 122.0000000
free_energy: 17.8051287
entropy: 25.3930817
heat_capacity: 49.2968996
- temperature: 124.0000000
free_energy: 17.7535337
entropy: 26.2023451
heat_capacity: 50.2396896
- temperature: 126.0000000
free_energy: 17.7003180
entropy: 27.0135935
heat_capacity: 51.1635126
- temperature: 128.0000000
free_energy: 17.6454782
entropy: 27.8264667
heat_capacity: 52.0685027
- temperature: 130.0000000
free_energy: 17.5890113
entropy: 28.6406236
heat_capacity: 52.9548234
- temperature: 132.0000000
free_energy: 17.5309151
entropy: 29.4557413
heat_capacity: 53.8226644
- temperature: 134.0000000
free_energy: 17.4711879
entropy: 30.2715145
heat_capacity: 54.6722379
- temperature: 136.0000000
free_energy: 17.4098288
entropy: 31.0876550
heat_capacity: 55.5037760
- temperature: 138.0000000
free_energy: 17.3468372
entropy: 31.9038904
heat_capacity: 56.3175277
- temperature: 140.0000000
free_energy: 17.2822133
entropy: 32.7199640
heat_capacity: 57.1137569
- temperature: 142.0000000
free_energy: 17.2159576
entropy: 33.5356338
heat_capacity: 57.8927395
- temperature: 144.0000000
free_energy: 17.1480712
entropy: 34.3506717
heat_capacity: 58.6547617
- temperature: 146.0000000
free_energy: 17.0785555
entropy: 35.1648634
heat_capacity: 59.4001184
- temperature: 148.0000000
free_energy: 17.0074125
entropy: 35.9780071
heat_capacity: 60.1291107
- temperature: 150.0000000
free_energy: 16.9346443
entropy: 36.7899133
heat_capacity: 60.8420455
- temperature: 152.0000000
free_energy: 16.8602538
entropy: 37.6004042
heat_capacity: 61.5392330
- temperature: 154.0000000
free_energy: 16.7842438
entropy: 38.4093130
heat_capacity: 62.2209865
- temperature: 156.0000000
free_energy: 16.7066177
entropy: 39.2164833
heat_capacity: 62.8876204
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free_energy: 16.6273791
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heat_capacity: 63.5394501
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free_energy: 16.5465319
entropy: 40.8250329
heat_capacity: 64.1767902
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free_energy: 16.4640804
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heat_capacity: 64.7999546
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free_energy: 16.3800289
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heat_capacity: 65.4092551
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free_energy: 16.2943820
entropy: 43.2214594
heat_capacity: 66.0050013
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free_energy: 16.2071447
entropy: 44.0154421
heat_capacity: 66.5874998
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free_energy: 16.1183219
entropy: 44.8068452
heat_capacity: 67.1570540
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free_energy: 16.0279191
entropy: 45.5955794
heat_capacity: 67.7139632
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free_energy: 15.9359415
entropy: 46.3815620
heat_capacity: 68.2585228
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free_energy: 15.8423947
entropy: 47.1647163
heat_capacity: 68.7910237
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free_energy: 15.7472845
entropy: 47.9449717
heat_capacity: 69.3117522
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free_energy: 15.6506168
entropy: 48.7222630
heat_capacity: 69.8209897
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free_energy: 15.5523975
entropy: 49.4965301
heat_capacity: 70.3190126
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free_energy: 15.4526327
entropy: 50.2677182
heat_capacity: 70.8060920
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free_energy: 15.3513287
entropy: 51.0357770
heat_capacity: 71.2824938
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free_energy: 15.2484917
entropy: 51.8006605
heat_capacity: 71.7484785
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free_energy: 15.1441282
entropy: 52.5623271
heat_capacity: 72.2043012
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free_energy: 15.0382446
entropy: 53.3207391
heat_capacity: 72.6502116
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free_energy: 14.9308475
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heat_capacity: 73.0864538
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free_energy: 14.8219434
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heat_capacity: 73.5132665
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free_energy: 14.7115390
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heat_capacity: 73.9308830
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heat_capacity: 74.7394331
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entropy: 57.8011956
heat_capacity: 75.1308063
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free_energy: 14.2550539
entropy: 58.5360571
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