mirror of https://github.com/phonopy/phonopy.git
1282 lines
34 KiB
Plaintext
1282 lines
34 KiB
Plaintext
# Thermal properties / unit cell (natom)
|
|
|
|
unit:
|
|
temperature: K
|
|
free_energy: kJ/mol
|
|
entropy: J/K/mol
|
|
heat_capacity: J/K/mol
|
|
|
|
natom: 8
|
|
num_modes: 192000
|
|
num_integrated_modes: 192000
|
|
|
|
zero_point_energy: 41.4484382
|
|
high_T_entropy: 682.7718776
|
|
|
|
thermal_properties:
|
|
- temperature: 0.0000000
|
|
free_energy: 41.4484382
|
|
entropy: 0.0000000
|
|
heat_capacity: 0.0000000
|
|
energy: 41.4484382
|
|
|
|
- temperature: 10.0000000
|
|
free_energy: 41.4483605
|
|
entropy: 0.0325430
|
|
heat_capacity: 0.1007955
|
|
energy: 41.4486859
|
|
|
|
- temperature: 20.0000000
|
|
free_energy: 41.4470532
|
|
entropy: 0.2930352
|
|
heat_capacity: 0.9858687
|
|
energy: 41.4529139
|
|
|
|
- temperature: 30.0000000
|
|
free_energy: 41.4403221
|
|
entropy: 1.2109690
|
|
heat_capacity: 4.3014289
|
|
energy: 41.4766512
|
|
|
|
- temperature: 40.0000000
|
|
free_energy: 41.4189926
|
|
entropy: 3.2644625
|
|
heat_capacity: 10.7344710
|
|
energy: 41.5495711
|
|
|
|
- temperature: 50.0000000
|
|
free_energy: 41.3709194
|
|
entropy: 6.5431441
|
|
heat_capacity: 19.1984579
|
|
energy: 41.6980766
|
|
|
|
- temperature: 60.0000000
|
|
free_energy: 41.2846418
|
|
entropy: 10.8676423
|
|
heat_capacity: 28.6308638
|
|
energy: 41.9367003
|
|
|
|
- temperature: 70.0000000
|
|
free_energy: 41.1508155
|
|
entropy: 16.0190470
|
|
heat_capacity: 38.5080230
|
|
energy: 42.2721488
|
|
|
|
- temperature: 80.0000000
|
|
free_energy: 40.9621090
|
|
entropy: 21.8173308
|
|
heat_capacity: 48.5769656
|
|
energy: 42.7074954
|
|
|
|
- temperature: 90.0000000
|
|
free_energy: 40.7127864
|
|
entropy: 28.1211534
|
|
heat_capacity: 58.6466217
|
|
energy: 43.2436902
|
|
|
|
- temperature: 100.0000000
|
|
free_energy: 40.3983899
|
|
entropy: 34.8142977
|
|
heat_capacity: 68.5344809
|
|
energy: 43.8798197
|
|
|
|
- temperature: 110.0000000
|
|
free_energy: 40.0155361
|
|
entropy: 41.7971824
|
|
heat_capacity: 78.0775052
|
|
energy: 44.6132262
|
|
|
|
- temperature: 120.0000000
|
|
free_energy: 39.5617694
|
|
entropy: 48.9835320
|
|
heat_capacity: 87.1490312
|
|
energy: 45.4397933
|
|
|
|
- temperature: 130.0000000
|
|
free_energy: 39.0354352
|
|
entropy: 56.2993513
|
|
heat_capacity: 95.6651218
|
|
energy: 46.3543509
|
|
|
|
- temperature: 140.0000000
|
|
free_energy: 38.4355596
|
|
entropy: 63.6823825
|
|
heat_capacity: 103.5815118
|
|
energy: 47.3510931
|
|
|
|
- temperature: 150.0000000
|
|
free_energy: 37.7617355
|
|
entropy: 71.0813532
|
|
heat_capacity: 110.8858910
|
|
energy: 48.4239385
|
|
|
|
- temperature: 160.0000000
|
|
free_energy: 37.0140182
|
|
entropy: 78.4549216
|
|
heat_capacity: 117.5891747
|
|
energy: 49.5668056
|
|
|
|
- temperature: 170.0000000
|
|
free_energy: 36.1928314
|
|
entropy: 85.7704332
|
|
heat_capacity: 123.7176849
|
|
energy: 50.7738051
|
|
|
|
- temperature: 180.0000000
|
|
free_energy: 35.2988879
|
|
entropy: 93.0026300
|
|
heat_capacity: 129.3069382
|
|
energy: 52.0393613
|
|
|
|
- temperature: 190.0000000
|
|
free_energy: 34.3331208
|
|
entropy: 100.1324170
|
|
heat_capacity: 134.3970786
|
|
energy: 53.3582800
|
|
|
|
- temperature: 200.0000000
|
|
free_energy: 33.2966282
|
|
entropy: 107.1457487
|
|
heat_capacity: 139.0297157
|
|
energy: 54.7257779
|
|
|
|
- temperature: 210.0000000
|
|
free_energy: 32.1906276
|
|
entropy: 114.0326602
|
|
heat_capacity: 143.2458536
|
|
energy: 56.1374862
|
|
|
|
- temperature: 220.0000000
|
|
free_energy: 31.0164190
|
|
entropy: 120.7864471
|
|
heat_capacity: 147.0846193
|
|
energy: 57.5894374
|
|
|
|
- temperature: 230.0000000
|
|
free_energy: 29.7753563
|
|
entropy: 127.4029846
|
|
heat_capacity: 150.5825511
|
|
energy: 59.0780428
|
|
|
|
- temperature: 240.0000000
|
|
free_energy: 28.4688240
|
|
entropy: 133.8801695
|
|
heat_capacity: 153.7732654
|
|
energy: 60.6000647
|
|
|
|
- temperature: 250.0000000
|
|
free_energy: 27.0982194
|
|
entropy: 140.2174681
|
|
heat_capacity: 156.6873684
|
|
energy: 62.1525864
|
|
|
|
- temperature: 260.0000000
|
|
free_energy: 25.6649388
|
|
entropy: 146.4155529
|
|
heat_capacity: 159.3525225
|
|
energy: 63.7329825
|
|
|
|
- temperature: 270.0000000
|
|
free_energy: 24.1703671
|
|
entropy: 152.4760114
|
|
heat_capacity: 161.7936017
|
|
energy: 65.3388902
|
|
|
|
- temperature: 280.0000000
|
|
free_energy: 22.6158698
|
|
entropy: 158.4011158
|
|
heat_capacity: 164.0328952
|
|
energy: 66.9681822
|
|
|
|
- temperature: 290.0000000
|
|
free_energy: 21.0027868
|
|
entropy: 164.1936392
|
|
heat_capacity: 166.0903300
|
|
energy: 68.6189422
|
|
|
|
- temperature: 300.0000000
|
|
free_energy: 19.3324285
|
|
entropy: 169.8567120
|
|
heat_capacity: 167.9836979
|
|
energy: 70.2894421
|
|
|
|
- temperature: 310.0000000
|
|
free_energy: 17.6060728
|
|
entropy: 175.3937081
|
|
heat_capacity: 169.7288732
|
|
energy: 71.9781223
|
|
|
|
- temperature: 320.0000000
|
|
free_energy: 15.8249629
|
|
entropy: 180.8081566
|
|
heat_capacity: 171.3400178
|
|
energy: 73.6835730
|
|
|
|
- temperature: 330.0000000
|
|
free_energy: 13.9903061
|
|
entropy: 186.1036729
|
|
heat_capacity: 172.8297695
|
|
energy: 75.4045182
|
|
|
|
- temperature: 340.0000000
|
|
free_energy: 12.1032737
|
|
entropy: 191.2839053
|
|
heat_capacity: 174.2094126
|
|
energy: 77.1398015
|
|
|
|
- temperature: 350.0000000
|
|
free_energy: 10.1650002
|
|
entropy: 196.3524942
|
|
heat_capacity: 175.4890314
|
|
energy: 78.8883732
|
|
|
|
- temperature: 360.0000000
|
|
free_energy: 8.1765840
|
|
entropy: 201.3130415
|
|
heat_capacity: 176.6776470
|
|
energy: 80.6492789
|
|
|
|
- temperature: 370.0000000
|
|
free_energy: 6.1390877
|
|
entropy: 206.1690868
|
|
heat_capacity: 177.7833389
|
|
energy: 82.4216498
|
|
|
|
- temperature: 380.0000000
|
|
free_energy: 4.0535390
|
|
entropy: 210.9240907
|
|
heat_capacity: 178.8133524
|
|
energy: 84.2046935
|
|
|
|
- temperature: 390.0000000
|
|
free_energy: 1.9209314
|
|
entropy: 215.5814228
|
|
heat_capacity: 179.7741936
|
|
energy: 85.9976863
|
|
|
|
- temperature: 400.0000000
|
|
free_energy: -0.2577748
|
|
entropy: 220.1443528
|
|
heat_capacity: 180.6717130
|
|
energy: 87.7999663
|
|
|
|
- temperature: 410.0000000
|
|
free_energy: -2.4816515
|
|
entropy: 224.6160455
|
|
heat_capacity: 181.5111789
|
|
energy: 89.6109271
|
|
|
|
- temperature: 420.0000000
|
|
free_energy: -4.7498018
|
|
entropy: 228.9995573
|
|
heat_capacity: 182.2973429
|
|
energy: 91.4300123
|
|
|
|
- temperature: 430.0000000
|
|
free_energy: -7.0613586
|
|
entropy: 233.2978354
|
|
heat_capacity: 183.0344963
|
|
energy: 93.2567107
|
|
|
|
- temperature: 440.0000000
|
|
free_energy: -9.4154838
|
|
entropy: 237.5137175
|
|
heat_capacity: 183.7265208
|
|
energy: 95.0905518
|
|
|
|
- temperature: 450.0000000
|
|
free_energy: -11.8113674
|
|
entropy: 241.6499328
|
|
heat_capacity: 184.3769327
|
|
energy: 96.9311024
|
|
|
|
- temperature: 460.0000000
|
|
free_energy: -14.2482257
|
|
entropy: 245.7091047
|
|
heat_capacity: 184.9889220
|
|
energy: 98.7779625
|
|
|
|
- temperature: 470.0000000
|
|
free_energy: -16.7253011
|
|
entropy: 249.6937522
|
|
heat_capacity: 185.5653869
|
|
energy: 100.6307625
|
|
|
|
- temperature: 480.0000000
|
|
free_energy: -19.2418604
|
|
entropy: 253.6062937
|
|
heat_capacity: 186.1089641
|
|
energy: 102.4891606
|
|
|
|
- temperature: 490.0000000
|
|
free_energy: -21.7971943
|
|
entropy: 257.4490500
|
|
heat_capacity: 186.6220563
|
|
energy: 104.3528402
|
|
|
|
- temperature: 500.0000000
|
|
free_energy: -24.3906162
|
|
entropy: 261.2242473
|
|
heat_capacity: 187.1068553
|
|
energy: 106.2215074
|
|
|
|
- temperature: 510.0000000
|
|
free_energy: -27.0214612
|
|
entropy: 264.9340213
|
|
heat_capacity: 187.5653639
|
|
energy: 108.0948896
|
|
|
|
- temperature: 520.0000000
|
|
free_energy: -29.6890854
|
|
entropy: 268.5804204
|
|
heat_capacity: 187.9994144
|
|
energy: 109.9727332
|
|
|
|
- temperature: 530.0000000
|
|
free_energy: -32.3928649
|
|
entropy: 272.1654093
|
|
heat_capacity: 188.4106853
|
|
energy: 111.8548020
|
|
|
|
- temperature: 540.0000000
|
|
free_energy: -35.1321952
|
|
entropy: 275.6908727
|
|
heat_capacity: 188.8007161
|
|
energy: 113.7408761
|
|
|
|
- temperature: 550.0000000
|
|
free_energy: -37.9064900
|
|
entropy: 279.1586186
|
|
heat_capacity: 189.1709210
|
|
energy: 115.6307503
|
|
|
|
- temperature: 560.0000000
|
|
free_energy: -40.7151809
|
|
entropy: 282.5703817
|
|
heat_capacity: 189.5226002
|
|
energy: 117.5242328
|
|
|
|
- temperature: 570.0000000
|
|
free_energy: -43.5577166
|
|
entropy: 285.9278265
|
|
heat_capacity: 189.8569510
|
|
energy: 119.4211445
|
|
|
|
- temperature: 580.0000000
|
|
free_energy: -46.4335617
|
|
entropy: 289.2325508
|
|
heat_capacity: 190.1750770
|
|
energy: 121.3213177
|
|
|
|
- temperature: 590.0000000
|
|
free_energy: -49.3421970
|
|
entropy: 292.4860887
|
|
heat_capacity: 190.4779964
|
|
energy: 123.2245954
|
|
|
|
- temperature: 600.0000000
|
|
free_energy: -52.2831178
|
|
entropy: 295.6899132
|
|
heat_capacity: 190.7666503
|
|
energy: 125.1308301
|
|
|
|
- temperature: 610.0000000
|
|
free_energy: -55.2558342
|
|
entropy: 298.8454393
|
|
heat_capacity: 191.0419090
|
|
energy: 127.0398837
|
|
|
|
- temperature: 620.0000000
|
|
free_energy: -58.2598701
|
|
entropy: 301.9540266
|
|
heat_capacity: 191.3045781
|
|
energy: 128.9516263
|
|
|
|
- temperature: 630.0000000
|
|
free_energy: -61.2947627
|
|
entropy: 305.0169818
|
|
heat_capacity: 191.5554047
|
|
energy: 130.8659358
|
|
|
|
- temperature: 640.0000000
|
|
free_energy: -64.3600619
|
|
entropy: 308.0355612
|
|
heat_capacity: 191.7950817
|
|
energy: 132.7826973
|
|
|
|
- temperature: 650.0000000
|
|
free_energy: -67.4553300
|
|
entropy: 311.0109730
|
|
heat_capacity: 192.0242527
|
|
energy: 134.7018025
|
|
|
|
- temperature: 660.0000000
|
|
free_energy: -70.5801413
|
|
entropy: 313.9443797
|
|
heat_capacity: 192.2435164
|
|
energy: 136.6231493
|
|
|
|
- temperature: 670.0000000
|
|
free_energy: -73.7340813
|
|
entropy: 316.8368999
|
|
heat_capacity: 192.4534294
|
|
energy: 138.5466416
|
|
|
|
- temperature: 680.0000000
|
|
free_energy: -76.9167466
|
|
entropy: 319.6896104
|
|
heat_capacity: 192.6545106
|
|
energy: 140.4721885
|
|
|
|
- temperature: 690.0000000
|
|
free_energy: -80.1277443
|
|
entropy: 322.5035483
|
|
heat_capacity: 192.8472436
|
|
energy: 142.3997040
|
|
|
|
- temperature: 700.0000000
|
|
free_energy: -83.3666917
|
|
entropy: 325.2797124
|
|
heat_capacity: 193.0320797
|
|
energy: 144.3291070
|
|
|
|
- temperature: 710.0000000
|
|
free_energy: -86.6332158
|
|
entropy: 328.0190655
|
|
heat_capacity: 193.2094405
|
|
energy: 146.2603207
|
|
|
|
- temperature: 720.0000000
|
|
free_energy: -89.9269534
|
|
entropy: 330.7225356
|
|
heat_capacity: 193.3797201
|
|
energy: 148.1932722
|
|
|
|
- temperature: 730.0000000
|
|
free_energy: -93.2475499
|
|
entropy: 333.3910173
|
|
heat_capacity: 193.5432870
|
|
energy: 150.1278927
|
|
|
|
- temperature: 740.0000000
|
|
free_energy: -96.5946600
|
|
entropy: 336.0253739
|
|
heat_capacity: 193.7004865
|
|
energy: 152.0641167
|
|
|
|
- temperature: 750.0000000
|
|
free_energy: -99.9679464
|
|
entropy: 338.6264383
|
|
heat_capacity: 193.8516420
|
|
energy: 154.0018823
|
|
|
|
- temperature: 760.0000000
|
|
free_energy: -103.3670804
|
|
entropy: 341.1950143
|
|
heat_capacity: 193.9970570
|
|
energy: 155.9411305
|
|
|
|
- temperature: 770.0000000
|
|
free_energy: -106.7917410
|
|
entropy: 343.7318783
|
|
heat_capacity: 194.1370163
|
|
energy: 157.8818053
|
|
|
|
- temperature: 780.0000000
|
|
free_energy: -110.2416148
|
|
entropy: 346.2377799
|
|
heat_capacity: 194.2717871
|
|
energy: 159.8238535
|
|
|
|
- temperature: 790.0000000
|
|
free_energy: -113.7163958
|
|
entropy: 348.7134435
|
|
heat_capacity: 194.4016210
|
|
energy: 161.7672245
|
|
|
|
- temperature: 800.0000000
|
|
free_energy: -117.2157852
|
|
entropy: 351.1595693
|
|
heat_capacity: 194.5267543
|
|
energy: 163.7118702
|
|
|
|
- temperature: 810.0000000
|
|
free_energy: -120.7394910
|
|
entropy: 353.5768342
|
|
heat_capacity: 194.6474097
|
|
energy: 165.6577447
|
|
|
|
- temperature: 820.0000000
|
|
free_energy: -124.2872279
|
|
entropy: 355.9658928
|
|
heat_capacity: 194.7637968
|
|
energy: 167.6048042
|
|
|
|
- temperature: 830.0000000
|
|
free_energy: -127.8587170
|
|
entropy: 358.3273784
|
|
heat_capacity: 194.8761132
|
|
energy: 169.5530071
|
|
|
|
- temperature: 840.0000000
|
|
free_energy: -131.4536856
|
|
entropy: 360.6619037
|
|
heat_capacity: 194.9845453
|
|
energy: 171.5023135
|
|
|
|
- temperature: 850.0000000
|
|
free_energy: -135.0718671
|
|
entropy: 362.9700621
|
|
heat_capacity: 195.0892691
|
|
energy: 173.4526856
|
|
|
|
- temperature: 860.0000000
|
|
free_energy: -138.7130009
|
|
entropy: 365.2524279
|
|
heat_capacity: 195.1904505
|
|
energy: 175.4040871
|
|
|
|
- temperature: 870.0000000
|
|
free_energy: -142.3768316
|
|
entropy: 367.5095574
|
|
heat_capacity: 195.2882467
|
|
energy: 177.3564833
|
|
|
|
- temperature: 880.0000000
|
|
free_energy: -146.0631097
|
|
entropy: 369.7419897
|
|
heat_capacity: 195.3828060
|
|
energy: 179.3098412
|
|
|
|
- temperature: 890.0000000
|
|
free_energy: -149.7715908
|
|
entropy: 371.9502471
|
|
heat_capacity: 195.4742689
|
|
energy: 181.2641291
|
|
|
|
- temperature: 900.0000000
|
|
free_energy: -153.5020357
|
|
entropy: 374.1348361
|
|
heat_capacity: 195.5627684
|
|
energy: 183.2193167
|
|
|
|
- temperature: 910.0000000
|
|
free_energy: -157.2542103
|
|
entropy: 376.2962476
|
|
heat_capacity: 195.6484304
|
|
energy: 185.1753751
|
|
|
|
- temperature: 920.0000000
|
|
free_energy: -161.0278850
|
|
entropy: 378.4349579
|
|
heat_capacity: 195.7313742
|
|
energy: 187.1322763
|
|
|
|
- temperature: 930.0000000
|
|
free_energy: -164.8228353
|
|
entropy: 380.5514292
|
|
heat_capacity: 195.8117131
|
|
energy: 189.0899939
|
|
|
|
- temperature: 940.0000000
|
|
free_energy: -168.6388410
|
|
entropy: 382.6461098
|
|
heat_capacity: 195.8895543
|
|
energy: 191.0485022
|
|
|
|
- temperature: 950.0000000
|
|
free_energy: -172.4756863
|
|
entropy: 384.7194350
|
|
heat_capacity: 195.9649999
|
|
energy: 193.0077770
|
|
|
|
- temperature: 960.0000000
|
|
free_energy: -176.3331599
|
|
entropy: 386.7718276
|
|
heat_capacity: 196.0381466
|
|
energy: 194.9677946
|
|
|
|
- temperature: 970.0000000
|
|
free_energy: -180.2110545
|
|
entropy: 388.8036979
|
|
heat_capacity: 196.1090865
|
|
energy: 196.9285325
|
|
|
|
- temperature: 980.0000000
|
|
free_energy: -184.1091668
|
|
entropy: 390.8154449
|
|
heat_capacity: 196.1779069
|
|
energy: 198.8899692
|
|
|
|
- temperature: 990.0000000
|
|
free_energy: -188.0272976
|
|
entropy: 392.8074560
|
|
heat_capacity: 196.2446912
|
|
energy: 200.8520839
|
|
|
|
- temperature: 1000.0000000
|
|
free_energy: -191.9652514
|
|
entropy: 394.7801079
|
|
heat_capacity: 196.3095184
|
|
energy: 202.8148565
|
|
|
|
- temperature: 1010.0000000
|
|
free_energy: -195.9228364
|
|
entropy: 396.7337667
|
|
heat_capacity: 196.3724640
|
|
energy: 204.7782680
|
|
|
|
- temperature: 1020.0000000
|
|
free_energy: -199.8998646
|
|
entropy: 398.6687886
|
|
heat_capacity: 196.4335997
|
|
energy: 206.7422998
|
|
|
|
- temperature: 1030.0000000
|
|
free_energy: -203.8961512
|
|
entropy: 400.5855198
|
|
heat_capacity: 196.4929940
|
|
energy: 208.7069342
|
|
|
|
- temperature: 1040.0000000
|
|
free_energy: -207.9115151
|
|
entropy: 402.4842973
|
|
heat_capacity: 196.5507121
|
|
energy: 210.6721541
|
|
|
|
- temperature: 1050.0000000
|
|
free_energy: -211.9457784
|
|
entropy: 404.3654490
|
|
heat_capacity: 196.6068161
|
|
energy: 212.6379430
|
|
|
|
- temperature: 1060.0000000
|
|
free_energy: -215.9987664
|
|
entropy: 406.2292940
|
|
heat_capacity: 196.6613656
|
|
energy: 214.6042852
|
|
|
|
- temperature: 1070.0000000
|
|
free_energy: -220.0703076
|
|
entropy: 408.0761430
|
|
heat_capacity: 196.7144172
|
|
energy: 216.5711654
|
|
|
|
- temperature: 1080.0000000
|
|
free_energy: -224.1602336
|
|
entropy: 409.9062985
|
|
heat_capacity: 196.7660249
|
|
energy: 218.5385687
|
|
|
|
- temperature: 1090.0000000
|
|
free_energy: -228.2683789
|
|
entropy: 411.7200552
|
|
heat_capacity: 196.8162406
|
|
energy: 220.5064812
|
|
|
|
- temperature: 1100.0000000
|
|
free_energy: -232.3945810
|
|
entropy: 413.5177001
|
|
heat_capacity: 196.8651136
|
|
energy: 222.4748891
|
|
|
|
- temperature: 1110.0000000
|
|
free_energy: -236.5386802
|
|
entropy: 415.2995129
|
|
heat_capacity: 196.9126912
|
|
energy: 224.4437792
|
|
|
|
- temperature: 1120.0000000
|
|
free_energy: -240.7005194
|
|
entropy: 417.0657662
|
|
heat_capacity: 196.9590187
|
|
energy: 226.4131387
|
|
|
|
- temperature: 1130.0000000
|
|
free_energy: -244.8799445
|
|
entropy: 418.8167257
|
|
heat_capacity: 197.0041392
|
|
energy: 228.3829555
|
|
|
|
- temperature: 1140.0000000
|
|
free_energy: -249.0768038
|
|
entropy: 420.5526504
|
|
heat_capacity: 197.0480942
|
|
energy: 230.3532176
|
|
|
|
- temperature: 1150.0000000
|
|
free_energy: -253.2909483
|
|
entropy: 422.2737930
|
|
heat_capacity: 197.0909233
|
|
energy: 232.3239136
|
|
|
|
- temperature: 1160.0000000
|
|
free_energy: -257.5222312
|
|
entropy: 423.9803998
|
|
heat_capacity: 197.1326646
|
|
energy: 234.2950325
|
|
|
|
- temperature: 1170.0000000
|
|
free_energy: -261.7705086
|
|
entropy: 425.6727111
|
|
heat_capacity: 197.1733545
|
|
energy: 236.2665634
|
|
|
|
- temperature: 1180.0000000
|
|
free_energy: -266.0356386
|
|
entropy: 427.3509617
|
|
heat_capacity: 197.2130278
|
|
energy: 238.2384962
|
|
|
|
- temperature: 1190.0000000
|
|
free_energy: -270.3174817
|
|
entropy: 429.0153802
|
|
heat_capacity: 197.2517180
|
|
energy: 240.2108207
|
|
|
|
- temperature: 1200.0000000
|
|
free_energy: -274.6159008
|
|
entropy: 430.6661902
|
|
heat_capacity: 197.2894573
|
|
energy: 242.1835274
|
|
|
|
- temperature: 1210.0000000
|
|
free_energy: -278.9307609
|
|
entropy: 432.3036097
|
|
heat_capacity: 197.3262764
|
|
energy: 244.1566068
|
|
|
|
- temperature: 1220.0000000
|
|
free_energy: -283.2619291
|
|
entropy: 433.9278517
|
|
heat_capacity: 197.3622050
|
|
energy: 246.1300499
|
|
|
|
- temperature: 1230.0000000
|
|
free_energy: -287.6092747
|
|
entropy: 435.5391242
|
|
heat_capacity: 197.3972714
|
|
energy: 248.1038480
|
|
|
|
- temperature: 1240.0000000
|
|
free_energy: -291.9726690
|
|
entropy: 437.1376303
|
|
heat_capacity: 197.4315029
|
|
energy: 250.0779926
|
|
|
|
- temperature: 1250.0000000
|
|
free_energy: -296.3519854
|
|
entropy: 438.7235686
|
|
heat_capacity: 197.4649257
|
|
energy: 252.0524754
|
|
|
|
- temperature: 1260.0000000
|
|
free_energy: -300.7470992
|
|
entropy: 440.2971330
|
|
heat_capacity: 197.4975651
|
|
energy: 254.0272885
|
|
|
|
- temperature: 1270.0000000
|
|
free_energy: -305.1578875
|
|
entropy: 441.8585131
|
|
heat_capacity: 197.5294452
|
|
energy: 256.0024242
|
|
|
|
- temperature: 1280.0000000
|
|
free_energy: -309.5842294
|
|
entropy: 443.4078940
|
|
heat_capacity: 197.5605894
|
|
energy: 257.9778749
|
|
|
|
- temperature: 1290.0000000
|
|
free_energy: -314.0260060
|
|
entropy: 444.9454570
|
|
heat_capacity: 197.5910200
|
|
energy: 259.9536336
|
|
|
|
- temperature: 1300.0000000
|
|
free_energy: -318.4830998
|
|
entropy: 446.4713791
|
|
heat_capacity: 197.6207587
|
|
energy: 261.9296930
|
|
|
|
- temperature: 1310.0000000
|
|
free_energy: -322.9553953
|
|
entropy: 447.9858334
|
|
heat_capacity: 197.6498263
|
|
energy: 263.9060465
|
|
|
|
- temperature: 1320.0000000
|
|
free_energy: -327.4427788
|
|
entropy: 449.4889895
|
|
heat_capacity: 197.6782426
|
|
energy: 265.8826874
|
|
|
|
- temperature: 1330.0000000
|
|
free_energy: -331.9451380
|
|
entropy: 450.9810130
|
|
heat_capacity: 197.7060270
|
|
energy: 267.8596092
|
|
|
|
- temperature: 1340.0000000
|
|
free_energy: -336.4623625
|
|
entropy: 452.4620659
|
|
heat_capacity: 197.7331980
|
|
energy: 269.8368059
|
|
|
|
- temperature: 1350.0000000
|
|
free_energy: -340.9943433
|
|
entropy: 453.9323070
|
|
heat_capacity: 197.7597735
|
|
energy: 271.8142712
|
|
|
|
- temperature: 1360.0000000
|
|
free_energy: -345.5409731
|
|
entropy: 455.3918915
|
|
heat_capacity: 197.7857707
|
|
energy: 273.7919994
|
|
|
|
- temperature: 1370.0000000
|
|
free_energy: -350.1021461
|
|
entropy: 456.8409714
|
|
heat_capacity: 197.8112062
|
|
energy: 275.7699848
|
|
|
|
- temperature: 1380.0000000
|
|
free_energy: -354.6777580
|
|
entropy: 458.2796954
|
|
heat_capacity: 197.8360962
|
|
energy: 277.7482217
|
|
|
|
- temperature: 1390.0000000
|
|
free_energy: -359.2677060
|
|
entropy: 459.7082093
|
|
heat_capacity: 197.8604559
|
|
energy: 279.7267049
|
|
|
|
- temperature: 1400.0000000
|
|
free_energy: -363.8718886
|
|
entropy: 461.1266555
|
|
heat_capacity: 197.8843004
|
|
energy: 281.7054291
|
|
|
|
- temperature: 1410.0000000
|
|
free_energy: -368.4902060
|
|
entropy: 462.5351739
|
|
heat_capacity: 197.9076440
|
|
energy: 283.6843893
|
|
|
|
- temperature: 1420.0000000
|
|
free_energy: -373.1225595
|
|
entropy: 463.9339013
|
|
heat_capacity: 197.9305007
|
|
energy: 285.6635804
|
|
|
|
- temperature: 1430.0000000
|
|
free_energy: -377.7688518
|
|
entropy: 465.3229717
|
|
heat_capacity: 197.9528838
|
|
energy: 287.6429977
|
|
|
|
- temperature: 1440.0000000
|
|
free_energy: -382.4289871
|
|
entropy: 466.7025164
|
|
heat_capacity: 197.9748063
|
|
energy: 289.6226365
|
|
|
|
- temperature: 1450.0000000
|
|
free_energy: -387.1028708
|
|
entropy: 468.0726642
|
|
heat_capacity: 197.9962808
|
|
energy: 291.6024923
|
|
|
|
- temperature: 1460.0000000
|
|
free_energy: -391.7904095
|
|
entropy: 469.4335412
|
|
heat_capacity: 198.0173193
|
|
energy: 293.5825607
|
|
|
|
- temperature: 1470.0000000
|
|
free_energy: -396.4915112
|
|
entropy: 470.7852711
|
|
heat_capacity: 198.0379335
|
|
energy: 295.5628373
|
|
|
|
- temperature: 1480.0000000
|
|
free_energy: -401.2060849
|
|
entropy: 472.1279749
|
|
heat_capacity: 198.0581348
|
|
energy: 297.5433180
|
|
|
|
- temperature: 1490.0000000
|
|
free_energy: -405.9340410
|
|
entropy: 473.4617716
|
|
heat_capacity: 198.0779341
|
|
energy: 299.5239987
|
|
|
|
- temperature: 1500.0000000
|
|
free_energy: -410.6752910
|
|
entropy: 474.7867776
|
|
heat_capacity: 198.0973419
|
|
energy: 301.5048754
|
|
|
|
- temperature: 1510.0000000
|
|
free_energy: -415.4297476
|
|
entropy: 476.1031072
|
|
heat_capacity: 198.1163685
|
|
energy: 303.4859442
|
|
|
|
- temperature: 1520.0000000
|
|
free_energy: -420.1973246
|
|
entropy: 477.4108724
|
|
heat_capacity: 198.1350238
|
|
energy: 305.4672015
|
|
|
|
- temperature: 1530.0000000
|
|
free_energy: -424.9779369
|
|
entropy: 478.7101832
|
|
heat_capacity: 198.1533174
|
|
energy: 307.4486435
|
|
|
|
- temperature: 1540.0000000
|
|
free_energy: -429.7715004
|
|
entropy: 480.0011475
|
|
heat_capacity: 198.1712585
|
|
energy: 309.4302667
|
|
|
|
- temperature: 1550.0000000
|
|
free_energy: -434.5779323
|
|
entropy: 481.2838709
|
|
heat_capacity: 198.1888561
|
|
energy: 311.4120675
|
|
|
|
- temperature: 1560.0000000
|
|
free_energy: -439.3971507
|
|
entropy: 482.5584573
|
|
heat_capacity: 198.2061189
|
|
energy: 313.3940427
|
|
|
|
- temperature: 1570.0000000
|
|
free_energy: -444.2290747
|
|
entropy: 483.8250086
|
|
heat_capacity: 198.2230554
|
|
energy: 315.3761888
|
|
|
|
- temperature: 1580.0000000
|
|
free_energy: -449.0736244
|
|
entropy: 485.0836248
|
|
heat_capacity: 198.2396736
|
|
energy: 317.3585027
|
|
|
|
- temperature: 1590.0000000
|
|
free_energy: -453.9307211
|
|
entropy: 486.3344040
|
|
heat_capacity: 198.2559816
|
|
energy: 319.3409812
|
|
|
|
- temperature: 1600.0000000
|
|
free_energy: -458.8002867
|
|
entropy: 487.5774425
|
|
heat_capacity: 198.2719869
|
|
energy: 321.3236213
|
|
|
|
- temperature: 1610.0000000
|
|
free_energy: -463.6822444
|
|
entropy: 488.8128351
|
|
heat_capacity: 198.2876970
|
|
energy: 323.3064200
|
|
|
|
- temperature: 1620.0000000
|
|
free_energy: -468.5765182
|
|
entropy: 490.0406744
|
|
heat_capacity: 198.3031192
|
|
energy: 325.2893743
|
|
|
|
- temperature: 1630.0000000
|
|
free_energy: -473.4830331
|
|
entropy: 491.2610518
|
|
heat_capacity: 198.3182603
|
|
energy: 327.2724814
|
|
|
|
- temperature: 1640.0000000
|
|
free_energy: -478.4017147
|
|
entropy: 492.4740569
|
|
heat_capacity: 198.3331272
|
|
energy: 329.2557386
|
|
|
|
- temperature: 1650.0000000
|
|
free_energy: -483.3324899
|
|
entropy: 493.6797776
|
|
heat_capacity: 198.3477264
|
|
energy: 331.2391431
|
|
|
|
- temperature: 1660.0000000
|
|
free_energy: -488.2752863
|
|
entropy: 494.8783003
|
|
heat_capacity: 198.3620643
|
|
energy: 333.2226923
|
|
|
|
- temperature: 1670.0000000
|
|
free_energy: -493.2300322
|
|
entropy: 496.0697100
|
|
heat_capacity: 198.3761471
|
|
energy: 335.2063835
|
|
|
|
- temperature: 1680.0000000
|
|
free_energy: -498.1966570
|
|
entropy: 497.2540901
|
|
heat_capacity: 198.3899808
|
|
energy: 337.1902144
|
|
|
|
- temperature: 1690.0000000
|
|
free_energy: -503.1750909
|
|
entropy: 498.4315226
|
|
heat_capacity: 198.4035712
|
|
energy: 339.1741823
|
|
|
|
- temperature: 1700.0000000
|
|
free_energy: -508.1652646
|
|
entropy: 499.6020880
|
|
heat_capacity: 198.4169240
|
|
energy: 341.1582850
|
|
|
|
- temperature: 1710.0000000
|
|
free_energy: -513.1671100
|
|
entropy: 500.7658655
|
|
heat_capacity: 198.4300448
|
|
energy: 343.1425200
|
|
|
|
- temperature: 1720.0000000
|
|
free_energy: -518.1805595
|
|
entropy: 501.9229330
|
|
heat_capacity: 198.4429387
|
|
energy: 345.1268851
|
|
|
|
- temperature: 1730.0000000
|
|
free_energy: -523.2055465
|
|
entropy: 503.0733668
|
|
heat_capacity: 198.4556111
|
|
energy: 347.1113781
|
|
|
|
- temperature: 1740.0000000
|
|
free_energy: -528.2420050
|
|
entropy: 504.2172423
|
|
heat_capacity: 198.4680669
|
|
energy: 349.0959966
|
|
|
|
- temperature: 1750.0000000
|
|
free_energy: -533.2898698
|
|
entropy: 505.3546334
|
|
heat_capacity: 198.4803111
|
|
energy: 351.0807387
|
|
|
|
- temperature: 1760.0000000
|
|
free_energy: -538.3490763
|
|
entropy: 506.4856128
|
|
heat_capacity: 198.4923484
|
|
energy: 353.0656022
|
|
|
|
- temperature: 1770.0000000
|
|
free_energy: -543.4195609
|
|
entropy: 507.6102519
|
|
heat_capacity: 198.5041835
|
|
energy: 355.0505850
|
|
|
|
- temperature: 1780.0000000
|
|
free_energy: -548.5012604
|
|
entropy: 508.7286211
|
|
heat_capacity: 198.5158208
|
|
energy: 357.0356852
|
|
|
|
- temperature: 1790.0000000
|
|
free_energy: -553.5941126
|
|
entropy: 509.8407896
|
|
heat_capacity: 198.5272647
|
|
energy: 359.0209008
|
|
|
|
- temperature: 1800.0000000
|
|
free_energy: -558.6980558
|
|
entropy: 510.9468254
|
|
heat_capacity: 198.5385195
|
|
energy: 361.0062298
|
|
|
|
- temperature: 1810.0000000
|
|
free_energy: -563.8130289
|
|
entropy: 512.0467953
|
|
heat_capacity: 198.5495893
|
|
energy: 362.9916705
|
|
|
|
- temperature: 1820.0000000
|
|
free_energy: -568.9389717
|
|
entropy: 513.1407652
|
|
heat_capacity: 198.5604782
|
|
energy: 364.9772210
|
|
|
|
- temperature: 1830.0000000
|
|
free_energy: -574.0758244
|
|
entropy: 514.2288000
|
|
heat_capacity: 198.5711900
|
|
energy: 366.9628795
|
|
|
|
- temperature: 1840.0000000
|
|
free_energy: -579.2235281
|
|
entropy: 515.3109633
|
|
heat_capacity: 198.5817286
|
|
energy: 368.9486443
|
|
|
|
- temperature: 1850.0000000
|
|
free_energy: -584.3820243
|
|
entropy: 516.3873178
|
|
heat_capacity: 198.5920976
|
|
energy: 370.9345135
|
|
|
|
- temperature: 1860.0000000
|
|
free_energy: -589.5512553
|
|
entropy: 517.4579253
|
|
heat_capacity: 198.6023008
|
|
energy: 372.9204857
|
|
|
|
- temperature: 1870.0000000
|
|
free_energy: -594.7311639
|
|
entropy: 518.5228465
|
|
heat_capacity: 198.6123416
|
|
energy: 374.9065590
|
|
|
|
- temperature: 1880.0000000
|
|
free_energy: -599.9216935
|
|
entropy: 519.5821412
|
|
heat_capacity: 198.6222234
|
|
energy: 376.8927320
|
|
|
|
- temperature: 1890.0000000
|
|
free_energy: -605.1227882
|
|
entropy: 520.6358683
|
|
heat_capacity: 198.6319495
|
|
energy: 378.8790029
|
|
|
|
- temperature: 1900.0000000
|
|
free_energy: -610.3343925
|
|
entropy: 521.6840858
|
|
heat_capacity: 198.6415233
|
|
energy: 380.8653704
|
|
|
|
- temperature: 1910.0000000
|
|
free_energy: -615.5564517
|
|
entropy: 522.7268506
|
|
heat_capacity: 198.6509478
|
|
energy: 382.8518329
|
|
|
|
- temperature: 1920.0000000
|
|
free_energy: -620.7889115
|
|
entropy: 523.7642190
|
|
heat_capacity: 198.6602263
|
|
energy: 384.8383889
|
|
|
|
- temperature: 1930.0000000
|
|
free_energy: -626.0317183
|
|
entropy: 524.7962462
|
|
heat_capacity: 198.6693615
|
|
energy: 386.8250370
|
|
|
|
- temperature: 1940.0000000
|
|
free_energy: -631.2848188
|
|
entropy: 525.8229869
|
|
heat_capacity: 198.6783566
|
|
energy: 388.8117757
|
|
|
|
- temperature: 1950.0000000
|
|
free_energy: -636.5481606
|
|
entropy: 526.8444945
|
|
heat_capacity: 198.6872143
|
|
energy: 390.7986036
|
|
|
|
- temperature: 1960.0000000
|
|
free_energy: -641.8216915
|
|
entropy: 527.8608219
|
|
heat_capacity: 198.6959374
|
|
energy: 392.7855195
|
|
|
|
- temperature: 1970.0000000
|
|
free_energy: -647.1053599
|
|
entropy: 528.8720213
|
|
heat_capacity: 198.7045286
|
|
energy: 394.7725219
|
|
|
|
- temperature: 1980.0000000
|
|
free_energy: -652.3991150
|
|
entropy: 529.8781437
|
|
heat_capacity: 198.7129906
|
|
energy: 396.7596096
|
|
|
|
- temperature: 1990.0000000
|
|
free_energy: -657.7029060
|
|
entropy: 530.8792399
|
|
heat_capacity: 198.7213259
|
|
energy: 398.7467813
|
|
|
|
- temperature: 2000.0000000
|
|
free_energy: -663.0166832
|
|
entropy: 531.8753595
|
|
heat_capacity: 198.7295371
|
|
energy: 400.7340358
|
|
|
|
- temperature: 2010.0000000
|
|
free_energy: -668.3403968
|
|
entropy: 532.8665515
|
|
heat_capacity: 198.7376266
|
|
energy: 402.7213717
|
|
|
|
- temperature: 2020.0000000
|
|
free_energy: -673.6739979
|
|
entropy: 533.8528643
|
|
heat_capacity: 198.7455968
|
|
energy: 404.7087879
|
|
|
|
- temperature: 2030.0000000
|
|
free_energy: -679.0174380
|
|
entropy: 534.8343454
|
|
heat_capacity: 198.7534501
|
|
energy: 406.6962832
|
|
|
|
- temperature: 2040.0000000
|
|
free_energy: -684.3706689
|
|
entropy: 535.8110419
|
|
heat_capacity: 198.7611886
|
|
energy: 408.6838565
|
|
|
|
- temperature: 2050.0000000
|
|
free_energy: -689.7336430
|
|
entropy: 536.7829998
|
|
heat_capacity: 198.7688146
|
|
energy: 410.6715066
|
|
|
|
- temperature: 2060.0000000
|
|
free_energy: -695.1063132
|
|
entropy: 537.7502649
|
|
heat_capacity: 198.7763304
|
|
energy: 412.6592324
|
|
|
|
- temperature: 2070.0000000
|
|
free_energy: -700.4886328
|
|
entropy: 538.7128820
|
|
heat_capacity: 198.7837379
|
|
energy: 414.6470329
|
|
|
|
- temperature: 2080.0000000
|
|
free_energy: -705.8805555
|
|
entropy: 539.6708954
|
|
heat_capacity: 198.7910393
|
|
energy: 416.6349068
|
|
|
|
- temperature: 2090.0000000
|
|
free_energy: -711.2820355
|
|
entropy: 540.6243487
|
|
heat_capacity: 198.7982366
|
|
energy: 418.6228533
|
|
|
|
- temperature: 2100.0000000
|
|
free_energy: -716.6930275
|
|
entropy: 541.5732851
|
|
heat_capacity: 198.8053318
|
|
energy: 420.6108712
|