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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
volume: 47.5680287744
num_modes: 96000
num_integrated_modes: 96000
zero_point_energy: 11.3271895
high_T_entropy: 396.9855713
thermal_properties:
- temperature: 0.0000000
free_energy: 11.3271895
entropy: 0.0000000
heat_capacity: 0.0000000
energy: 11.3271895
- temperature: 10.0000000
free_energy: 11.3270718
entropy: 0.0489728
heat_capacity: 0.1538753
energy: 11.3275616
- temperature: 20.0000000
free_energy: 11.3249797
entropy: 0.4856084
heat_capacity: 1.7202403
energy: 11.3346919
- temperature: 30.0000000
free_energy: 11.3135520
entropy: 2.0540195
heat_capacity: 7.1095776
energy: 11.3751726
- temperature: 40.0000000
free_energy: 11.2783181
entropy: 5.2707951
heat_capacity: 16.1173752
energy: 11.4891499
- temperature: 50.0000000
free_energy: 11.2031182
entropy: 9.9841865
heat_capacity: 26.5915761
energy: 11.7023276
- temperature: 60.0000000
free_energy: 11.0751337
entropy: 15.7489487
heat_capacity: 36.8237525
energy: 12.0200706
- temperature: 70.0000000
free_energy: 10.8861002
entropy: 22.1293043
heat_capacity: 45.9799776
energy: 12.4351515
- temperature: 80.0000000
free_energy: 10.6316074
entropy: 28.7953811
heat_capacity: 53.8156959
energy: 12.9352379
- temperature: 90.0000000
free_energy: 10.3099911
entropy: 35.5246411
heat_capacity: 60.3777780
energy: 13.5072088
- temperature: 100.0000000
free_energy: 9.9213772
entropy: 42.1769647
heat_capacity: 65.8245323
energy: 14.1390737
- temperature: 110.0000000
free_energy: 9.4669898
entropy: 48.6690857
heat_capacity: 70.3377131
energy: 14.8205893
- temperature: 120.0000000
free_energy: 8.9486856
entropy: 54.9549629
heat_capacity: 74.0859728
energy: 15.5432811
- temperature: 130.0000000
free_energy: 8.3686543
entropy: 61.0122070
heat_capacity: 77.2130952
energy: 16.3002412
- temperature: 140.0000000
free_energy: 7.7292301
entropy: 66.8331268
heat_capacity: 79.8369078
energy: 17.0858679
- temperature: 150.0000000
free_energy: 7.0327759
entropy: 72.4189579
heat_capacity: 82.0521661
energy: 17.8956196
- temperature: 160.0000000
free_energy: 6.2816133
entropy: 77.7761859
heat_capacity: 83.9344634
energy: 18.7258031
- temperature: 170.0000000
free_energy: 5.4779830
entropy: 82.9142235
heat_capacity: 85.5439889
energy: 19.5734010
- temperature: 180.0000000
free_energy: 4.6240233
entropy: 87.8439521
heat_capacity: 86.9287408
energy: 20.4359347
- temperature: 190.0000000
free_energy: 3.7217602
entropy: 92.5768172
heat_capacity: 88.1271351
energy: 21.3113554
- temperature: 200.0000000
free_energy: 2.7731049
entropy: 97.1242744
heat_capacity: 89.1700662
energy: 22.1979598
- temperature: 210.0000000
free_energy: 1.7798555
entropy: 101.4974610
heat_capacity: 90.0825164
energy: 23.0943223
- temperature: 220.0000000
free_energy: 0.7437011
entropy: 105.7070102
heat_capacity: 90.8848046
energy: 23.9992433
- temperature: 230.0000000
free_energy: -0.3337727
entropy: 109.7629552
heat_capacity: 91.5935551
energy: 24.9117070
- temperature: 240.0000000
free_energy: -1.4510774
entropy: 113.6746912
heat_capacity: 92.2224493
energy: 25.8308485
- temperature: 250.0000000
free_energy: -2.6068151
entropy: 117.4509714
heat_capacity: 92.7828127
energy: 26.7559277
- temperature: 260.0000000
free_energy: -3.7996725
entropy: 121.0999245
heat_capacity: 93.2840728
energy: 27.6863079
- temperature: 270.0000000
free_energy: -5.0284144
entropy: 124.6290851
heat_capacity: 93.7341203
energy: 28.6214386
- temperature: 280.0000000
free_energy: -6.2918782
entropy: 128.0454286
heat_capacity: 94.1395942
energy: 29.5608419
- temperature: 290.0000000
free_energy: -7.5889684
entropy: 131.3554109
heat_capacity: 94.5061084
energy: 30.5041007
- temperature: 300.0000000
free_energy: -8.9186518
entropy: 134.5650065
heat_capacity: 94.8384329
energy: 31.4508501
- temperature: 310.0000000
free_energy: -10.2799524
entropy: 137.6797467
heat_capacity: 95.1406391
energy: 32.4007691
- temperature: 320.0000000
free_energy: -11.6719477
entropy: 140.7047559
heat_capacity: 95.4162176
energy: 33.3535742
- temperature: 330.0000000
free_energy: -13.0937643
entropy: 143.6447849
heat_capacity: 95.6681732
energy: 34.3090147
- temperature: 340.0000000
free_energy: -14.5445749
entropy: 146.5042426
heat_capacity: 95.8991034
energy: 35.2668676
- temperature: 350.0000000
free_energy: -16.0235943
entropy: 149.2872243
heat_capacity: 96.1112618
energy: 36.2269342
- temperature: 360.0000000
free_energy: -17.5300771
entropy: 151.9975389
heat_capacity: 96.3066108
energy: 37.1890369
- temperature: 370.0000000
free_energy: -19.0633147
entropy: 154.6387320
heat_capacity: 96.4868652
energy: 38.1530162
- temperature: 380.0000000
free_energy: -20.6226324
entropy: 157.2141087
heat_capacity: 96.6535285
energy: 39.1187289
- temperature: 390.0000000
free_energy: -22.2073878
entropy: 159.7267529
heat_capacity: 96.8079231
energy: 40.0860459
- temperature: 400.0000000
free_energy: -23.8169680
entropy: 162.1795458
heat_capacity: 96.9512155
energy: 41.0548503
- temperature: 410.0000000
free_energy: -25.4507882
entropy: 164.5751824
heat_capacity: 97.0844378
energy: 42.0250366
- temperature: 420.0000000
free_energy: -27.1082895
entropy: 166.9161861
heat_capacity: 97.2085059
energy: 42.9965086
- temperature: 430.0000000
free_energy: -28.7889377
entropy: 169.2049224
heat_capacity: 97.3242343
energy: 43.9691789
- temperature: 440.0000000
free_energy: -30.4922212
entropy: 171.4436116
heat_capacity: 97.4323496
energy: 44.9429679
- temperature: 450.0000000
free_energy: -32.2176501
entropy: 173.6343396
heat_capacity: 97.5335015
energy: 45.9178027
- temperature: 460.0000000
free_energy: -33.9647547
entropy: 175.7790681
heat_capacity: 97.6282720
energy: 46.8936167
- temperature: 470.0000000
free_energy: -35.7330843
entropy: 177.8796445
heat_capacity: 97.7171841
energy: 47.8703486
- temperature: 480.0000000
free_energy: -37.5222062
entropy: 179.9378096
heat_capacity: 97.8007084
energy: 48.8479424
- temperature: 490.0000000
free_energy: -39.3317046
entropy: 181.9552058
heat_capacity: 97.8792696
energy: 49.8263463
- temperature: 500.0000000
free_energy: -41.1611796
entropy: 183.9333843
heat_capacity: 97.9532514
energy: 50.8055125
- temperature: 510.0000000
free_energy: -43.0102464
entropy: 185.8738110
heat_capacity: 98.0230013
energy: 51.7853972
- temperature: 520.0000000
free_energy: -44.8785346
entropy: 187.7778733
heat_capacity: 98.0888347
energy: 52.7659595
- temperature: 530.0000000
free_energy: -46.7656871
entropy: 189.6468847
heat_capacity: 98.1510382
energy: 53.7471618
- temperature: 540.0000000
free_energy: -48.6713596
entropy: 191.4820901
heat_capacity: 98.2098728
energy: 54.7289691
- temperature: 550.0000000
free_energy: -50.5952201
entropy: 193.2846708
heat_capacity: 98.2655765
energy: 55.7113488
- temperature: 560.0000000
free_energy: -52.5369480
entropy: 195.0557480
heat_capacity: 98.3183668
energy: 56.6942709
- temperature: 570.0000000
free_energy: -54.4962336
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