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: 51.7310397
|
|
high_T_entropy: 657.1032565
|
|
|
|
thermal_properties:
|
|
- temperature: 0.0000000
|
|
free_energy: 51.7310397
|
|
entropy: 0.0000000
|
|
heat_capacity: 0.0000000
|
|
energy: 51.7310397
|
|
|
|
- temperature: 10.0000000
|
|
free_energy: 51.7309604
|
|
entropy: 0.0335007
|
|
heat_capacity: 0.1085605
|
|
energy: 51.7312954
|
|
|
|
- temperature: 20.0000000
|
|
free_energy: 51.7292383
|
|
entropy: 0.4456300
|
|
heat_capacity: 1.8511584
|
|
energy: 51.7381509
|
|
|
|
- temperature: 30.0000000
|
|
free_energy: 51.7174257
|
|
entropy: 2.2078557
|
|
heat_capacity: 7.9428998
|
|
energy: 51.7836614
|
|
|
|
- temperature: 40.0000000
|
|
free_energy: 51.6793543
|
|
entropy: 5.6607096
|
|
heat_capacity: 16.6747823
|
|
energy: 51.9057826
|
|
|
|
- temperature: 50.0000000
|
|
free_energy: 51.6000862
|
|
entropy: 10.3514443
|
|
heat_capacity: 25.6134615
|
|
energy: 52.1176584
|
|
|
|
- temperature: 60.0000000
|
|
free_energy: 51.4699647
|
|
entropy: 15.7568491
|
|
heat_capacity: 33.7783544
|
|
energy: 52.4153756
|
|
|
|
- temperature: 70.0000000
|
|
free_energy: 51.2837650
|
|
entropy: 21.5229014
|
|
heat_capacity: 41.0951661
|
|
energy: 52.7903680
|
|
|
|
- temperature: 80.0000000
|
|
free_energy: 51.0389691
|
|
entropy: 27.4535335
|
|
heat_capacity: 47.8040374
|
|
energy: 53.2352518
|
|
|
|
- temperature: 90.0000000
|
|
free_energy: 50.7344675
|
|
entropy: 33.4539471
|
|
heat_capacity: 54.1722887
|
|
energy: 53.7453228
|
|
|
|
- temperature: 100.0000000
|
|
free_energy: 50.3697933
|
|
entropy: 39.4842044
|
|
heat_capacity: 60.3922660
|
|
energy: 54.3182138
|
|
|
|
- temperature: 110.0000000
|
|
free_energy: 49.9447329
|
|
entropy: 45.5298908
|
|
heat_capacity: 66.5656526
|
|
energy: 54.9530209
|
|
|
|
- temperature: 120.0000000
|
|
free_energy: 49.4591611
|
|
entropy: 51.5859390
|
|
heat_capacity: 72.7215909
|
|
energy: 55.6494737
|
|
|
|
- temperature: 130.0000000
|
|
free_energy: 48.9129912
|
|
entropy: 57.6488324
|
|
heat_capacity: 78.8427554
|
|
energy: 56.4073394
|
|
|
|
- temperature: 140.0000000
|
|
free_energy: 48.3061780
|
|
entropy: 63.7135660
|
|
heat_capacity: 84.8882288
|
|
energy: 57.2260773
|
|
|
|
- temperature: 150.0000000
|
|
free_energy: 47.6387372
|
|
entropy: 69.7730223
|
|
heat_capacity: 90.8098009
|
|
energy: 58.1046906
|
|
|
|
- temperature: 160.0000000
|
|
free_energy: 46.9107644
|
|
entropy: 75.8183944
|
|
heat_capacity: 96.5619169
|
|
energy: 59.0417075
|
|
|
|
- temperature: 170.0000000
|
|
free_energy: 46.1224488
|
|
entropy: 81.8399303
|
|
heat_capacity: 102.1067656
|
|
energy: 60.0352369
|
|
|
|
- temperature: 180.0000000
|
|
free_energy: 45.2740786
|
|
entropy: 87.8276570
|
|
heat_capacity: 107.4161278
|
|
energy: 61.0830568
|
|
|
|
- temperature: 190.0000000
|
|
free_energy: 44.3660405
|
|
entropy: 93.7719514
|
|
heat_capacity: 112.4713057
|
|
energy: 62.1827113
|
|
|
|
- temperature: 200.0000000
|
|
free_energy: 43.3988140
|
|
entropy: 99.6639336
|
|
heat_capacity: 117.2620620
|
|
energy: 63.3316008
|
|
|
|
- temperature: 210.0000000
|
|
free_energy: 42.3729627
|
|
entropy: 105.4957002
|
|
heat_capacity: 121.7851608
|
|
energy: 64.5270597
|
|
|
|
- temperature: 220.0000000
|
|
free_energy: 41.2891236
|
|
entropy: 111.2604329
|
|
heat_capacity: 126.0428536
|
|
energy: 65.7664188
|
|
|
|
- temperature: 230.0000000
|
|
free_energy: 40.1479966
|
|
entropy: 116.9524188
|
|
heat_capacity: 130.0414907
|
|
energy: 67.0470529
|
|
|
|
- temperature: 240.0000000
|
|
free_energy: 38.9503333
|
|
entropy: 122.5670103
|
|
heat_capacity: 133.7903317
|
|
energy: 68.3664158
|
|
|
|
- temperature: 250.0000000
|
|
free_energy: 37.6969267
|
|
entropy: 128.1005497
|
|
heat_capacity: 137.3005760
|
|
energy: 69.7220641
|
|
|
|
- temperature: 260.0000000
|
|
free_energy: 36.3886018
|
|
entropy: 133.5502745
|
|
heat_capacity: 140.5845986
|
|
energy: 71.1116732
|
|
|
|
- temperature: 270.0000000
|
|
free_energy: 35.0262072
|
|
entropy: 138.9142148
|
|
heat_capacity: 143.6553659
|
|
energy: 72.5330452
|
|
|
|
- temperature: 280.0000000
|
|
free_energy: 33.6106078
|
|
entropy: 144.1910915
|
|
heat_capacity: 146.5260023
|
|
energy: 73.9841134
|
|
|
|
- temperature: 290.0000000
|
|
free_energy: 32.1426779
|
|
entropy: 149.3802190
|
|
heat_capacity: 149.2094760
|
|
energy: 75.4629414
|
|
|
|
- temperature: 300.0000000
|
|
free_energy: 30.6232965
|
|
entropy: 154.4814151
|
|
heat_capacity: 151.7183806
|
|
energy: 76.9677211
|
|
|
|
- temperature: 310.0000000
|
|
free_energy: 29.0533420
|
|
entropy: 159.4949209
|
|
heat_capacity: 154.0647893
|
|
energy: 78.4967675
|
|
|
|
- temperature: 320.0000000
|
|
free_energy: 27.4336885
|
|
entropy: 164.4213282
|
|
heat_capacity: 156.2601638
|
|
energy: 80.0485135
|
|
|
|
- temperature: 330.0000000
|
|
free_energy: 25.7652028
|
|
entropy: 169.2615168
|
|
heat_capacity: 158.3153047
|
|
energy: 81.6215034
|
|
|
|
- temperature: 340.0000000
|
|
free_energy: 24.0487418
|
|
entropy: 174.0166003
|
|
heat_capacity: 160.2403306
|
|
energy: 83.2143859
|
|
|
|
- temperature: 350.0000000
|
|
free_energy: 22.2851502
|
|
entropy: 178.6878789
|
|
heat_capacity: 162.0446794
|
|
energy: 84.8259078
|
|
|
|
- temperature: 360.0000000
|
|
free_energy: 20.4752588
|
|
entropy: 183.2767994
|
|
heat_capacity: 163.7371235
|
|
energy: 86.4549066
|
|
|
|
- temperature: 370.0000000
|
|
free_energy: 18.6198835
|
|
entropy: 187.7849213
|
|
heat_capacity: 165.3257955
|
|
energy: 88.1003044
|
|
|
|
- temperature: 380.0000000
|
|
free_energy: 16.7198242
|
|
entropy: 192.2138881
|
|
heat_capacity: 166.8182197
|
|
energy: 89.7611017
|
|
|
|
- temperature: 390.0000000
|
|
free_energy: 14.7758640
|
|
entropy: 196.5654032
|
|
heat_capacity: 168.2213469
|
|
energy: 91.4363712
|
|
|
|
- temperature: 400.0000000
|
|
free_energy: 12.7887685
|
|
entropy: 200.8412098
|
|
heat_capacity: 169.5415914
|
|
energy: 93.1252525
|
|
|
|
- temperature: 410.0000000
|
|
free_energy: 10.7592862
|
|
entropy: 205.0430739
|
|
heat_capacity: 170.7848681
|
|
energy: 94.8269465
|
|
|
|
- temperature: 420.0000000
|
|
free_energy: 8.6881476
|
|
entropy: 209.1727711
|
|
heat_capacity: 171.9566287
|
|
energy: 96.5407115
|
|
|
|
- temperature: 430.0000000
|
|
free_energy: 6.5760655
|
|
entropy: 213.2320746
|
|
heat_capacity: 173.0618968
|
|
energy: 98.2658575
|
|
|
|
- temperature: 440.0000000
|
|
free_energy: 4.4237349
|
|
entropy: 217.2227462
|
|
heat_capacity: 174.1053011
|
|
energy: 100.0017432
|
|
|
|
- temperature: 450.0000000
|
|
free_energy: 2.2318335
|
|
entropy: 221.1465291
|
|
heat_capacity: 175.0911074
|
|
energy: 101.7477716
|
|
|
|
- temperature: 460.0000000
|
|
free_energy: 0.0010215
|
|
entropy: 225.0051413
|
|
heat_capacity: 176.0232475
|
|
energy: 103.5033865
|
|
|
|
- temperature: 470.0000000
|
|
free_energy: -2.2680577
|
|
entropy: 228.8002713
|
|
heat_capacity: 176.9053468
|
|
energy: 105.2680698
|
|
|
|
- temperature: 480.0000000
|
|
free_energy: -4.5747778
|
|
entropy: 232.5335742
|
|
heat_capacity: 177.7407495
|
|
energy: 107.0413378
|
|
|
|
- temperature: 490.0000000
|
|
free_energy: -6.9185285
|
|
entropy: 236.2066693
|
|
heat_capacity: 178.5325422
|
|
energy: 108.8227394
|
|
|
|
- temperature: 500.0000000
|
|
free_energy: -9.2987158
|
|
entropy: 239.8211372
|
|
heat_capacity: 179.2835750
|
|
energy: 110.6118528
|
|
|
|
- temperature: 510.0000000
|
|
free_energy: -11.7147610
|
|
entropy: 243.3785193
|
|
heat_capacity: 179.9964815
|
|
energy: 112.4082839
|
|
|
|
- temperature: 520.0000000
|
|
free_energy: -14.1661009
|
|
entropy: 246.8803161
|
|
heat_capacity: 180.6736965
|
|
energy: 114.2116635
|
|
|
|
- temperature: 530.0000000
|
|
free_energy: -16.6521869
|
|
entropy: 250.3279872
|
|
heat_capacity: 181.3174731
|
|
energy: 116.0216463
|
|
|
|
- temperature: 540.0000000
|
|
free_energy: -19.1724849
|
|
entropy: 253.7229508
|
|
heat_capacity: 181.9298971
|
|
energy: 117.8379085
|
|
|
|
- temperature: 550.0000000
|
|
free_energy: -21.7264748
|
|
entropy: 257.0665837
|
|
heat_capacity: 182.5129012
|
|
energy: 119.6601462
|
|
|
|
- temperature: 560.0000000
|
|
free_energy: -24.3136499
|
|
entropy: 260.3602221
|
|
heat_capacity: 183.0682776
|
|
energy: 121.4880744
|
|
|
|
- temperature: 570.0000000
|
|
free_energy: -26.9335169
|
|
entropy: 263.6051617
|
|
heat_capacity: 183.5976892
|
|
energy: 123.3214252
|
|
|
|
- temperature: 580.0000000
|
|
free_energy: -29.5855950
|
|
entropy: 266.8026584
|
|
heat_capacity: 184.1026802
|
|
energy: 125.1599468
|
|
|
|
- temperature: 590.0000000
|
|
free_energy: -32.2694160
|
|
entropy: 269.9539292
|
|
heat_capacity: 184.5846857
|
|
energy: 127.0034022
|
|
|
|
- temperature: 600.0000000
|
|
free_energy: -34.9845235
|
|
entropy: 273.0601531
|
|
heat_capacity: 185.0450407
|
|
energy: 128.8515684
|
|
|
|
- temperature: 610.0000000
|
|
free_energy: -37.7304727
|
|
entropy: 276.1224717
|
|
heat_capacity: 185.4849873
|
|
energy: 130.7042350
|
|
|
|
- temperature: 620.0000000
|
|
free_energy: -40.5068303
|
|
entropy: 279.1419907
|
|
heat_capacity: 185.9056830
|
|
energy: 132.5612040
|
|
|
|
- temperature: 630.0000000
|
|
free_energy: -43.3131734
|
|
entropy: 282.1197803
|
|
heat_capacity: 186.3082064
|
|
energy: 134.4222881
|
|
|
|
- temperature: 640.0000000
|
|
free_energy: -46.1490902
|
|
entropy: 285.0568767
|
|
heat_capacity: 186.6935639
|
|
energy: 136.2873109
|
|
|
|
- temperature: 650.0000000
|
|
free_energy: -49.0141787
|
|
entropy: 287.9542831
|
|
heat_capacity: 187.0626950
|
|
energy: 138.1561053
|
|
|
|
- temperature: 660.0000000
|
|
free_energy: -51.9080468
|
|
entropy: 290.8129704
|
|
heat_capacity: 187.4164775
|
|
energy: 140.0285136
|
|
|
|
- temperature: 670.0000000
|
|
free_energy: -54.8303122
|
|
entropy: 293.6338785
|
|
heat_capacity: 187.7557322
|
|
energy: 141.9043865
|
|
|
|
- temperature: 680.0000000
|
|
free_energy: -57.7806015
|
|
entropy: 296.4179175
|
|
heat_capacity: 188.0812269
|
|
energy: 143.7835824
|
|
|
|
- temperature: 690.0000000
|
|
free_energy: -60.7585506
|
|
entropy: 299.1659682
|
|
heat_capacity: 188.3936806
|
|
energy: 145.6659675
|
|
|
|
- temperature: 700.0000000
|
|
free_energy: -63.7638037
|
|
entropy: 301.8788836
|
|
heat_capacity: 188.6937670
|
|
energy: 147.5514148
|
|
|
|
- temperature: 710.0000000
|
|
free_energy: -66.7960139
|
|
entropy: 304.5574896
|
|
heat_capacity: 188.9821177
|
|
energy: 149.4398038
|
|
|
|
- temperature: 720.0000000
|
|
free_energy: -69.8548418
|
|
entropy: 307.2025859
|
|
heat_capacity: 189.2593254
|
|
energy: 151.3310200
|
|
|
|
- temperature: 730.0000000
|
|
free_energy: -72.9399565
|
|
entropy: 309.8149472
|
|
heat_capacity: 189.5259467
|
|
energy: 153.2249550
|
|
|
|
- temperature: 740.0000000
|
|
free_energy: -76.0510342
|
|
entropy: 312.3953238
|
|
heat_capacity: 189.7825044
|
|
energy: 155.1215054
|
|
|
|
- temperature: 750.0000000
|
|
free_energy: -79.1877588
|
|
entropy: 314.9444426
|
|
heat_capacity: 190.0294901
|
|
energy: 157.0205732
|
|
|
|
- temperature: 760.0000000
|
|
free_energy: -82.3498212
|
|
entropy: 317.4630079
|
|
heat_capacity: 190.2673661
|
|
energy: 158.9220649
|
|
|
|
- temperature: 770.0000000
|
|
free_energy: -85.5369193
|
|
entropy: 319.9517025
|
|
heat_capacity: 190.4965680
|
|
energy: 160.8258916
|
|
|
|
- temperature: 780.0000000
|
|
free_energy: -88.7487579
|
|
entropy: 322.4111879
|
|
heat_capacity: 190.7175058
|
|
energy: 162.7319687
|
|
|
|
- temperature: 790.0000000
|
|
free_energy: -91.9850479
|
|
entropy: 324.8421055
|
|
heat_capacity: 190.9305661
|
|
energy: 164.6402154
|
|
|
|
- temperature: 800.0000000
|
|
free_energy: -95.2455068
|
|
entropy: 327.2450772
|
|
heat_capacity: 191.1361134
|
|
energy: 166.5505550
|
|
|
|
- temperature: 810.0000000
|
|
free_energy: -98.5298583
|
|
entropy: 329.6207063
|
|
heat_capacity: 191.3344918
|
|
energy: 168.4629138
|
|
|
|
- temperature: 820.0000000
|
|
free_energy: -101.8378318
|
|
entropy: 331.9695777
|
|
heat_capacity: 191.5260262
|
|
energy: 170.3772220
|
|
|
|
- temperature: 830.0000000
|
|
free_energy: -105.1691625
|
|
entropy: 334.2922591
|
|
heat_capacity: 191.7110236
|
|
energy: 172.2934125
|
|
|
|
- temperature: 840.0000000
|
|
free_energy: -108.5235915
|
|
entropy: 336.5893013
|
|
heat_capacity: 191.8897741
|
|
energy: 174.2114216
|
|
|
|
- temperature: 850.0000000
|
|
free_energy: -111.9008649
|
|
entropy: 338.8612388
|
|
heat_capacity: 192.0625522
|
|
energy: 176.1311881
|
|
|
|
- temperature: 860.0000000
|
|
free_energy: -115.3007343
|
|
entropy: 341.1085906
|
|
heat_capacity: 192.2296178
|
|
energy: 178.0526536
|
|
|
|
- temperature: 870.0000000
|
|
free_energy: -118.7229564
|
|
entropy: 343.3318606
|
|
heat_capacity: 192.3912168
|
|
energy: 179.9757623
|
|
|
|
- temperature: 880.0000000
|
|
free_energy: -122.1672929
|
|
entropy: 345.5315380
|
|
heat_capacity: 192.5475823
|
|
energy: 181.9004605
|
|
|
|
- temperature: 890.0000000
|
|
free_energy: -125.6335101
|
|
entropy: 347.7080981
|
|
heat_capacity: 192.6989351
|
|
energy: 183.8266972
|
|
|
|
- temperature: 900.0000000
|
|
free_energy: -129.1213793
|
|
entropy: 349.8620028
|
|
heat_capacity: 192.8454849
|
|
energy: 185.7544232
|
|
|
|
- temperature: 910.0000000
|
|
free_energy: -132.6306762
|
|
entropy: 351.9937008
|
|
heat_capacity: 192.9874305
|
|
energy: 187.6835916
|
|
|
|
- temperature: 920.0000000
|
|
free_energy: -136.1611808
|
|
entropy: 354.1036281
|
|
heat_capacity: 193.1249607
|
|
energy: 189.6141571
|
|
|
|
- temperature: 930.0000000
|
|
free_energy: -139.7126776
|
|
entropy: 356.1922088
|
|
heat_capacity: 193.2582547
|
|
energy: 191.5460766
|
|
|
|
- temperature: 940.0000000
|
|
free_energy: -143.2849552
|
|
entropy: 358.2598551
|
|
heat_capacity: 193.3874829
|
|
energy: 193.4793087
|
|
|
|
- temperature: 950.0000000
|
|
free_energy: -146.8778062
|
|
entropy: 360.3069679
|
|
heat_capacity: 193.5128074
|
|
energy: 195.4138133
|
|
|
|
- temperature: 960.0000000
|
|
free_energy: -150.4910274
|
|
entropy: 362.3339372
|
|
heat_capacity: 193.6343822
|
|
energy: 197.3495523
|
|
|
|
- temperature: 970.0000000
|
|
free_energy: -154.1244191
|
|
entropy: 364.3411423
|
|
heat_capacity: 193.7523540
|
|
energy: 199.2864889
|
|
|
|
- temperature: 980.0000000
|
|
free_energy: -157.7777856
|
|
entropy: 366.3289525
|
|
heat_capacity: 193.8668625
|
|
energy: 201.2245878
|
|
|
|
- temperature: 990.0000000
|
|
free_energy: -161.4509347
|
|
entropy: 368.2977270
|
|
heat_capacity: 193.9780405
|
|
energy: 203.1638151
|
|
|
|
- temperature: 1000.0000000
|
|
free_energy: -165.1436778
|
|
entropy: 370.2478158
|
|
heat_capacity: 194.0860149
|
|
energy: 205.1041380
|
|
|
|
- temperature: 1010.0000000
|
|
free_energy: -168.8558299
|
|
entropy: 372.1795594
|
|
heat_capacity: 194.1909065
|
|
energy: 207.0455251
|
|
|
|
- temperature: 1020.0000000
|
|
free_energy: -172.5872090
|
|
entropy: 374.0932894
|
|
heat_capacity: 194.2928304
|
|
energy: 208.9879462
|
|
|
|
- temperature: 1030.0000000
|
|
free_energy: -176.3376367
|
|
entropy: 375.9893290
|
|
heat_capacity: 194.3918966
|
|
energy: 210.9313722
|
|
|
|
- temperature: 1040.0000000
|
|
free_energy: -180.1069376
|
|
entropy: 377.8679929
|
|
heat_capacity: 194.4882101
|
|
energy: 212.8757750
|
|
|
|
- temperature: 1050.0000000
|
|
free_energy: -183.8949396
|
|
entropy: 379.7295878
|
|
heat_capacity: 194.5818711
|
|
energy: 214.8211275
|
|
|
|
- temperature: 1060.0000000
|
|
free_energy: -187.7014735
|
|
entropy: 381.5744126
|
|
heat_capacity: 194.6729753
|
|
energy: 216.7674039
|
|
|
|
- temperature: 1070.0000000
|
|
free_energy: -191.5263730
|
|
entropy: 383.4027587
|
|
heat_capacity: 194.7616142
|
|
energy: 218.7145788
|
|
|
|
- temperature: 1080.0000000
|
|
free_energy: -195.3694747
|
|
entropy: 385.2149101
|
|
heat_capacity: 194.8478752
|
|
energy: 220.6626282
|
|
|
|
- temperature: 1090.0000000
|
|
free_energy: -199.2306181
|
|
entropy: 387.0111439
|
|
heat_capacity: 194.9318420
|
|
energy: 222.6115287
|
|
|
|
- temperature: 1100.0000000
|
|
free_energy: -203.1096454
|
|
entropy: 388.7917301
|
|
heat_capacity: 195.0135947
|
|
energy: 224.5612577
|
|
|
|
- temperature: 1110.0000000
|
|
free_energy: -207.0064014
|
|
entropy: 390.5569323
|
|
heat_capacity: 195.0932097
|
|
energy: 226.5117935
|
|
|
|
- temperature: 1120.0000000
|
|
free_energy: -210.9207336
|
|
entropy: 392.3070077
|
|
heat_capacity: 195.1707606
|
|
energy: 228.4631150
|
|
|
|
- temperature: 1130.0000000
|
|
free_energy: -214.8524920
|
|
entropy: 394.0422071
|
|
heat_capacity: 195.2463174
|
|
energy: 230.4152020
|
|
|
|
- temperature: 1140.0000000
|
|
free_energy: -218.8015290
|
|
entropy: 395.7627754
|
|
heat_capacity: 195.3199476
|
|
energy: 232.3680349
|
|
|
|
- temperature: 1150.0000000
|
|
free_energy: -222.7676995
|
|
entropy: 397.4689516
|
|
heat_capacity: 195.3917156
|
|
energy: 234.3215948
|
|
|
|
- temperature: 1160.0000000
|
|
free_energy: -226.7508608
|
|
entropy: 399.1609690
|
|
heat_capacity: 195.4616833
|
|
energy: 236.2758632
|
|
|
|
- temperature: 1170.0000000
|
|
free_energy: -230.7508725
|
|
entropy: 400.8390557
|
|
heat_capacity: 195.5299100
|
|
energy: 238.2308226
|
|
|
|
- temperature: 1180.0000000
|
|
free_energy: -234.7675963
|
|
entropy: 402.5034340
|
|
heat_capacity: 195.5964526
|
|
energy: 240.1864558
|
|
|
|
- temperature: 1190.0000000
|
|
free_energy: -238.8008962
|
|
entropy: 404.1543214
|
|
heat_capacity: 195.6613657
|
|
energy: 242.1427462
|
|
|
|
- temperature: 1200.0000000
|
|
free_energy: -242.8506384
|
|
entropy: 405.7919303
|
|
heat_capacity: 195.7247018
|
|
energy: 244.0996779
|
|
|
|
- temperature: 1210.0000000
|
|
free_energy: -246.9166912
|
|
entropy: 407.4164681
|
|
heat_capacity: 195.7865112
|
|
energy: 246.0572352
|
|
|
|
- temperature: 1220.0000000
|
|
free_energy: -250.9989249
|
|
entropy: 409.0281378
|
|
heat_capacity: 195.8468423
|
|
energy: 248.0154032
|
|
|
|
- temperature: 1230.0000000
|
|
free_energy: -255.0972118
|
|
entropy: 410.6271374
|
|
heat_capacity: 195.9057417
|
|
energy: 249.9741673
|
|
|
|
- temperature: 1240.0000000
|
|
free_energy: -259.2114261
|
|
entropy: 412.2136608
|
|
heat_capacity: 195.9632539
|
|
energy: 251.9335134
|
|
|
|
- temperature: 1250.0000000
|
|
free_energy: -263.3414440
|
|
entropy: 413.7878975
|
|
heat_capacity: 196.0194219
|
|
energy: 253.8934279
|
|
|
|
- temperature: 1260.0000000
|
|
free_energy: -267.4871437
|
|
entropy: 415.3500327
|
|
heat_capacity: 196.0742872
|
|
energy: 255.8538975
|
|
|
|
- temperature: 1270.0000000
|
|
free_energy: -271.6484049
|
|
entropy: 416.9002475
|
|
heat_capacity: 196.1278894
|
|
energy: 257.8149094
|
|
|
|
- temperature: 1280.0000000
|
|
free_energy: -275.8251095
|
|
entropy: 418.4387193
|
|
heat_capacity: 196.1802667
|
|
energy: 259.7764512
|
|
|
|
- temperature: 1290.0000000
|
|
free_energy: -280.0171408
|
|
entropy: 419.9656213
|
|
heat_capacity: 196.2314562
|
|
energy: 261.7385108
|
|
|
|
- temperature: 1300.0000000
|
|
free_energy: -284.2243839
|
|
entropy: 421.4811234
|
|
heat_capacity: 196.2814931
|
|
energy: 263.7010765
|
|
|
|
- temperature: 1310.0000000
|
|
free_energy: -288.4467258
|
|
entropy: 422.9853914
|
|
heat_capacity: 196.3304116
|
|
energy: 265.6641369
|
|
|
|
- temperature: 1320.0000000
|
|
free_energy: -292.6840548
|
|
entropy: 424.4785878
|
|
heat_capacity: 196.3782448
|
|
energy: 267.6276811
|
|
|
|
- temperature: 1330.0000000
|
|
free_energy: -296.9362612
|
|
entropy: 425.9608718
|
|
heat_capacity: 196.4250242
|
|
energy: 269.5916983
|
|
|
|
- temperature: 1340.0000000
|
|
free_energy: -301.2032364
|
|
entropy: 427.4323989
|
|
heat_capacity: 196.4707805
|
|
energy: 271.5561782
|
|
|
|
- temperature: 1350.0000000
|
|
free_energy: -305.4848738
|
|
entropy: 428.8933218
|
|
heat_capacity: 196.5155431
|
|
energy: 273.5211106
|
|
|
|
- temperature: 1360.0000000
|
|
free_energy: -309.7810680
|
|
entropy: 430.3437896
|
|
heat_capacity: 196.5593404
|
|
energy: 275.4864858
|
|
|
|
- temperature: 1370.0000000
|
|
free_energy: -314.0917152
|
|
entropy: 431.7839485
|
|
heat_capacity: 196.6022000
|
|
energy: 277.4522943
|
|
|
|
- temperature: 1380.0000000
|
|
free_energy: -318.4167131
|
|
entropy: 433.2139419
|
|
heat_capacity: 196.6441481
|
|
energy: 279.4185268
|
|
|
|
- temperature: 1390.0000000
|
|
free_energy: -322.7559606
|
|
entropy: 434.6339100
|
|
heat_capacity: 196.6852105
|
|
energy: 281.3851743
|
|
|
|
- temperature: 1400.0000000
|
|
free_energy: -327.1093583
|
|
entropy: 436.0439903
|
|
heat_capacity: 196.7254117
|
|
energy: 283.3522281
|
|
|
|
- temperature: 1410.0000000
|
|
free_energy: -331.4768079
|
|
entropy: 437.4443175
|
|
heat_capacity: 196.7647755
|
|
energy: 285.3196797
|
|
|
|
- temperature: 1420.0000000
|
|
free_energy: -335.8582126
|
|
entropy: 438.8350236
|
|
heat_capacity: 196.8033249
|
|
energy: 287.2875209
|
|
|
|
- temperature: 1430.0000000
|
|
free_energy: -340.2534768
|
|
entropy: 440.2162380
|
|
heat_capacity: 196.8410822
|
|
energy: 289.2557436
|
|
|
|
- temperature: 1440.0000000
|
|
free_energy: -344.6625061
|
|
entropy: 441.5880876
|
|
heat_capacity: 196.8780688
|
|
energy: 291.2243400
|
|
|
|
- temperature: 1450.0000000
|
|
free_energy: -349.0852077
|
|
entropy: 442.9506967
|
|
heat_capacity: 196.9143054
|
|
energy: 293.1933025
|
|
|
|
- temperature: 1460.0000000
|
|
free_energy: -353.5214897
|
|
entropy: 444.3041872
|
|
heat_capacity: 196.9498121
|
|
energy: 295.1626236
|
|
|
|
- temperature: 1470.0000000
|
|
free_energy: -357.9712615
|
|
entropy: 445.6486788
|
|
heat_capacity: 196.9846083
|
|
energy: 297.1322963
|
|
|
|
- temperature: 1480.0000000
|
|
free_energy: -362.4344337
|
|
entropy: 446.9842886
|
|
heat_capacity: 197.0187128
|
|
energy: 299.1023135
|
|
|
|
- temperature: 1490.0000000
|
|
free_energy: -366.9109180
|
|
entropy: 448.3111318
|
|
heat_capacity: 197.0521437
|
|
energy: 301.0726683
|
|
|
|
- temperature: 1500.0000000
|
|
free_energy: -371.4006274
|
|
entropy: 449.6293211
|
|
heat_capacity: 197.0849185
|
|
energy: 303.0433542
|
|
|
|
- temperature: 1510.0000000
|
|
free_energy: -375.9034760
|
|
entropy: 450.9389672
|
|
heat_capacity: 197.1170542
|
|
energy: 305.0143646
|
|
|
|
- temperature: 1520.0000000
|
|
free_energy: -380.4193787
|
|
entropy: 452.2401789
|
|
heat_capacity: 197.1485673
|
|
energy: 306.9856932
|
|
|
|
- temperature: 1530.0000000
|
|
free_energy: -384.9482518
|
|
entropy: 453.5330625
|
|
heat_capacity: 197.1794737
|
|
energy: 308.9573339
|
|
|
|
- temperature: 1540.0000000
|
|
free_energy: -389.4900125
|
|
entropy: 454.8177229
|
|
heat_capacity: 197.2097888
|
|
energy: 310.9292807
|
|
|
|
- temperature: 1550.0000000
|
|
free_energy: -394.0445792
|
|
entropy: 456.0942625
|
|
heat_capacity: 197.2395276
|
|
energy: 312.9015278
|
|
|
|
- temperature: 1560.0000000
|
|
free_energy: -398.6118710
|
|
entropy: 457.3627823
|
|
heat_capacity: 197.2687045
|
|
energy: 314.8740694
|
|
|
|
- temperature: 1570.0000000
|
|
free_energy: -403.1918084
|
|
entropy: 458.6233812
|
|
heat_capacity: 197.2973335
|
|
energy: 316.8469000
|
|
|
|
- temperature: 1580.0000000
|
|
free_energy: -407.7843126
|
|
entropy: 459.8761562
|
|
heat_capacity: 197.3254282
|
|
energy: 318.8200143
|
|
|
|
- temperature: 1590.0000000
|
|
free_energy: -412.3893058
|
|
entropy: 461.1212029
|
|
heat_capacity: 197.3530018
|
|
energy: 320.7934069
|
|
|
|
- temperature: 1600.0000000
|
|
free_energy: -417.0067112
|
|
entropy: 462.3586149
|
|
heat_capacity: 197.3800670
|
|
energy: 322.7670726
|
|
|
|
- temperature: 1610.0000000
|
|
free_energy: -421.6364529
|
|
entropy: 463.5884841
|
|
heat_capacity: 197.4066362
|
|
energy: 324.7410065
|
|
|
|
- temperature: 1620.0000000
|
|
free_energy: -426.2784560
|
|
entropy: 464.8109011
|
|
heat_capacity: 197.4327215
|
|
energy: 326.7152037
|
|
|
|
- temperature: 1630.0000000
|
|
free_energy: -430.9326464
|
|
entropy: 466.0259545
|
|
heat_capacity: 197.4583344
|
|
energy: 328.6896594
|
|
|
|
- temperature: 1640.0000000
|
|
free_energy: -435.5989509
|
|
entropy: 467.2337315
|
|
heat_capacity: 197.4834863
|
|
energy: 330.6643689
|
|
|
|
- temperature: 1650.0000000
|
|
free_energy: -440.2772971
|
|
entropy: 468.4343180
|
|
heat_capacity: 197.5081881
|
|
energy: 332.6393276
|
|
|
|
- temperature: 1660.0000000
|
|
free_energy: -444.9676135
|
|
entropy: 469.6277980
|
|
heat_capacity: 197.5324504
|
|
energy: 334.6145312
|
|
|
|
- temperature: 1670.0000000
|
|
free_energy: -449.6698296
|
|
entropy: 470.8142544
|
|
heat_capacity: 197.5562837
|
|
energy: 336.5899752
|
|
|
|
- temperature: 1680.0000000
|
|
free_energy: -454.3838755
|
|
entropy: 471.9937684
|
|
heat_capacity: 197.5796979
|
|
energy: 338.5656554
|
|
|
|
- temperature: 1690.0000000
|
|
free_energy: -459.1096821
|
|
entropy: 473.1664201
|
|
heat_capacity: 197.6027028
|
|
energy: 340.5415678
|
|
|
|
- temperature: 1700.0000000
|
|
free_energy: -463.8471813
|
|
entropy: 474.3322879
|
|
heat_capacity: 197.6253077
|
|
energy: 342.5177082
|
|
|
|
- temperature: 1710.0000000
|
|
free_energy: -468.5963055
|
|
entropy: 475.4914492
|
|
heat_capacity: 197.6475220
|
|
energy: 344.4940726
|
|
|
|
- temperature: 1720.0000000
|
|
free_energy: -473.3569882
|
|
entropy: 476.6439799
|
|
heat_capacity: 197.6693545
|
|
energy: 346.4706573
|
|
|
|
- temperature: 1730.0000000
|
|
free_energy: -478.1291633
|
|
entropy: 477.7899548
|
|
heat_capacity: 197.6908139
|
|
energy: 348.4474585
|
|
|
|
- temperature: 1740.0000000
|
|
free_energy: -482.9127656
|
|
entropy: 478.9294472
|
|
heat_capacity: 197.7119086
|
|
energy: 350.4244724
|
|
|
|
- temperature: 1750.0000000
|
|
free_energy: -487.7077308
|
|
entropy: 480.0625293
|
|
heat_capacity: 197.7326469
|
|
energy: 352.4016955
|
|
|
|
- temperature: 1760.0000000
|
|
free_energy: -492.5139951
|
|
entropy: 481.1892723
|
|
heat_capacity: 197.7530366
|
|
energy: 354.3791242
|
|
|
|
- temperature: 1770.0000000
|
|
free_energy: -497.3314954
|
|
entropy: 482.3097460
|
|
heat_capacity: 197.7730856
|
|
energy: 356.3567551
|
|
|
|
- temperature: 1780.0000000
|
|
free_energy: -502.1601693
|
|
entropy: 483.4240192
|
|
heat_capacity: 197.7928013
|
|
energy: 358.3345848
|
|
|
|
- temperature: 1790.0000000
|
|
free_energy: -506.9999553
|
|
entropy: 484.5321594
|
|
heat_capacity: 197.8121912
|
|
energy: 360.3126100
|
|
|
|
- temperature: 1800.0000000
|
|
free_energy: -511.8507923
|
|
entropy: 485.6342333
|
|
heat_capacity: 197.8312622
|
|
energy: 362.2908275
|
|
|
|
- temperature: 1810.0000000
|
|
free_energy: -516.7126200
|
|
entropy: 486.7303062
|
|
heat_capacity: 197.8500214
|
|
energy: 364.2692342
|
|
|
|
- temperature: 1820.0000000
|
|
free_energy: -521.5853787
|
|
entropy: 487.8204426
|
|
heat_capacity: 197.8684754
|
|
energy: 366.2478269
|
|
|
|
- temperature: 1830.0000000
|
|
free_energy: -526.4690093
|
|
entropy: 488.9047060
|
|
heat_capacity: 197.8866309
|
|
energy: 368.2266027
|
|
|
|
- temperature: 1840.0000000
|
|
free_energy: -531.3634534
|
|
entropy: 489.9831587
|
|
heat_capacity: 197.9044942
|
|
energy: 370.2055586
|
|
|
|
- temperature: 1850.0000000
|
|
free_energy: -536.2686533
|
|
entropy: 491.0558621
|
|
heat_capacity: 197.9220716
|
|
energy: 372.1846917
|
|
|
|
- temperature: 1860.0000000
|
|
free_energy: -541.1845517
|
|
entropy: 492.1228768
|
|
heat_capacity: 197.9393691
|
|
energy: 374.1639991
|
|
|
|
- temperature: 1870.0000000
|
|
free_energy: -546.1110920
|
|
entropy: 493.1842621
|
|
heat_capacity: 197.9563927
|
|
energy: 376.1434781
|
|
|
|
- temperature: 1880.0000000
|
|
free_energy: -551.0482184
|
|
entropy: 494.2400768
|
|
heat_capacity: 197.9731479
|
|
energy: 378.1231261
|
|
|
|
- temperature: 1890.0000000
|
|
free_energy: -555.9958752
|
|
entropy: 495.2903785
|
|
heat_capacity: 197.9896405
|
|
energy: 380.1029402
|
|
|
|
- temperature: 1900.0000000
|
|
free_energy: -560.9540077
|
|
entropy: 496.3352241
|
|
heat_capacity: 198.0058759
|
|
energy: 382.0829180
|
|
|
|
- temperature: 1910.0000000
|
|
free_energy: -565.9225617
|
|
entropy: 497.3746694
|
|
heat_capacity: 198.0218594
|
|
energy: 384.0630569
|
|
|
|
- temperature: 1920.0000000
|
|
free_energy: -570.9014833
|
|
entropy: 498.4087696
|
|
heat_capacity: 198.0375962
|
|
energy: 386.0433544
|
|
|
|
- temperature: 1930.0000000
|
|
free_energy: -575.8907194
|
|
entropy: 499.4375790
|
|
heat_capacity: 198.0530913
|
|
energy: 388.0238080
|
|
|
|
- temperature: 1940.0000000
|
|
free_energy: -580.8902174
|
|
entropy: 500.4611509
|
|
heat_capacity: 198.0683496
|
|
energy: 390.0044154
|
|
|
|
- temperature: 1950.0000000
|
|
free_energy: -585.8999252
|
|
entropy: 501.4795382
|
|
heat_capacity: 198.0833759
|
|
energy: 391.9851742
|
|
|
|
- temperature: 1960.0000000
|
|
free_energy: -590.9197911
|
|
entropy: 502.4927925
|
|
heat_capacity: 198.0981749
|
|
energy: 393.9660822
|
|
|
|
- temperature: 1970.0000000
|
|
free_energy: -595.9497641
|
|
entropy: 503.5009650
|
|
heat_capacity: 198.1127511
|
|
energy: 395.9471370
|
|
|
|
- temperature: 1980.0000000
|
|
free_energy: -600.9897936
|
|
entropy: 504.5041061
|
|
heat_capacity: 198.1271090
|
|
energy: 397.9283365
|
|
|
|
- temperature: 1990.0000000
|
|
free_energy: -606.0398296
|
|
entropy: 505.5022654
|
|
heat_capacity: 198.1412529
|
|
energy: 399.9096784
|
|
|
|
- temperature: 2000.0000000
|
|
free_energy: -611.0998225
|
|
entropy: 506.4954916
|
|
heat_capacity: 198.1551870
|
|
energy: 401.8911608
|
|
|
|
- temperature: 2010.0000000
|
|
free_energy: -616.1697232
|
|
entropy: 507.4838332
|
|
heat_capacity: 198.1689154
|
|
energy: 403.8727815
|
|
|
|
- temperature: 2020.0000000
|
|
free_energy: -621.2494830
|
|
entropy: 508.4673374
|
|
heat_capacity: 198.1824422
|
|
energy: 405.8545385
|
|
|
|
- temperature: 2030.0000000
|
|
free_energy: -626.3390539
|
|
entropy: 509.4460510
|
|
heat_capacity: 198.1957713
|
|
energy: 407.8364297
|
|
|
|
- temperature: 2040.0000000
|
|
free_energy: -631.4383882
|
|
entropy: 510.4200203
|
|
heat_capacity: 198.2089065
|
|
energy: 409.8184532
|
|
|
|
- temperature: 2050.0000000
|
|
free_energy: -636.5474387
|
|
entropy: 511.3892907
|
|
heat_capacity: 198.2218516
|
|
energy: 411.8006072
|
|
|
|
- temperature: 2060.0000000
|
|
free_energy: -641.6661585
|
|
entropy: 512.3539069
|
|
heat_capacity: 198.2346101
|
|
energy: 413.7828896
|
|
|
|
- temperature: 2070.0000000
|
|
free_energy: -646.7945014
|
|
entropy: 513.3139132
|
|
heat_capacity: 198.2471857
|
|
energy: 415.7652988
|
|
|
|
- temperature: 2080.0000000
|
|
free_energy: -651.9324216
|
|
entropy: 514.2693530
|
|
heat_capacity: 198.2595818
|
|
energy: 417.7478328
|
|
|
|
- temperature: 2090.0000000
|
|
free_energy: -657.0798734
|
|
entropy: 515.2202695
|
|
heat_capacity: 198.2718018
|
|
energy: 419.7304898
|
|
|
|
- temperature: 2100.0000000
|
|
free_energy: -662.2368120
|
|
entropy: 516.1667049
|
|
heat_capacity: 198.2838490
|
|
energy: 421.7132682
|