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: 45.3248891
|
|
high_T_entropy: 669.1816003
|
|
|
|
thermal_properties:
|
|
- temperature: 0.0000000
|
|
free_energy: 45.3248891
|
|
entropy: 0.0000000
|
|
heat_capacity: 0.0000000
|
|
energy: 45.3248891
|
|
|
|
- temperature: 10.0000000
|
|
free_energy: 45.3248190
|
|
entropy: 0.0293612
|
|
heat_capacity: 0.0914602
|
|
energy: 45.3251127
|
|
|
|
- temperature: 20.0000000
|
|
free_energy: 45.3236084
|
|
entropy: 0.2768909
|
|
heat_capacity: 0.9703591
|
|
energy: 45.3291462
|
|
|
|
- temperature: 30.0000000
|
|
free_energy: 45.3170017
|
|
entropy: 1.2107916
|
|
heat_capacity: 4.4257975
|
|
energy: 45.3533254
|
|
|
|
- temperature: 40.0000000
|
|
free_energy: 45.2954175
|
|
entropy: 3.3176546
|
|
heat_capacity: 10.9480725
|
|
energy: 45.4281237
|
|
|
|
- temperature: 50.0000000
|
|
free_energy: 45.2466190
|
|
entropy: 6.6246845
|
|
heat_capacity: 19.1574538
|
|
energy: 45.5778532
|
|
|
|
- temperature: 60.0000000
|
|
free_energy: 45.1597440
|
|
entropy: 10.8860910
|
|
heat_capacity: 27.8840081
|
|
energy: 45.8129095
|
|
|
|
- temperature: 70.0000000
|
|
free_energy: 45.0265837
|
|
entropy: 15.8442002
|
|
heat_capacity: 36.6655764
|
|
energy: 46.1356777
|
|
|
|
- temperature: 80.0000000
|
|
free_energy: 44.8411696
|
|
entropy: 21.3115594
|
|
heat_capacity: 45.4110701
|
|
energy: 46.5460943
|
|
|
|
- temperature: 90.0000000
|
|
free_energy: 44.5990760
|
|
entropy: 27.1630704
|
|
heat_capacity: 54.1112470
|
|
energy: 47.0437524
|
|
|
|
- temperature: 100.0000000
|
|
free_energy: 44.2969212
|
|
entropy: 33.3112811
|
|
heat_capacity: 62.7291338
|
|
energy: 47.6280493
|
|
|
|
- temperature: 110.0000000
|
|
free_energy: 43.9320883
|
|
entropy: 39.6884434
|
|
heat_capacity: 71.1911674
|
|
energy: 48.2978171
|
|
|
|
- temperature: 120.0000000
|
|
free_energy: 43.5025807
|
|
entropy: 46.2373115
|
|
heat_capacity: 79.4090772
|
|
energy: 49.0510581
|
|
|
|
- temperature: 130.0000000
|
|
free_energy: 43.0069385
|
|
entropy: 52.9074692
|
|
heat_capacity: 87.3008556
|
|
energy: 49.8849094
|
|
|
|
- temperature: 140.0000000
|
|
free_energy: 42.4441765
|
|
entropy: 59.6542572
|
|
heat_capacity: 94.8025775
|
|
energy: 50.7957726
|
|
|
|
- temperature: 150.0000000
|
|
free_energy: 41.8137288
|
|
entropy: 66.4385952
|
|
heat_capacity: 101.8721012
|
|
energy: 51.7795180
|
|
|
|
- temperature: 160.0000000
|
|
free_energy: 41.1153919
|
|
entropy: 73.2269250
|
|
heat_capacity: 108.4877945
|
|
energy: 52.8316999
|
|
|
|
- temperature: 170.0000000
|
|
free_energy: 40.3492716
|
|
entropy: 79.9910147
|
|
heat_capacity: 114.6449698
|
|
energy: 53.9477441
|
|
|
|
- temperature: 180.0000000
|
|
free_energy: 39.5157305
|
|
entropy: 86.7075913
|
|
heat_capacity: 120.3517287
|
|
energy: 55.1230969
|
|
|
|
- temperature: 190.0000000
|
|
free_energy: 38.6153413
|
|
entropy: 93.3578535
|
|
heat_capacity: 125.6251003
|
|
energy: 56.3533334
|
|
|
|
- temperature: 200.0000000
|
|
free_energy: 37.6488444
|
|
entropy: 99.9269268
|
|
heat_capacity: 130.4878330
|
|
energy: 57.6342298
|
|
|
|
- temperature: 210.0000000
|
|
free_energy: 36.6171120
|
|
entropy: 106.4033132
|
|
heat_capacity: 134.9659122
|
|
energy: 58.9618078
|
|
|
|
- temperature: 220.0000000
|
|
free_energy: 35.5211162
|
|
entropy: 112.7783681
|
|
heat_capacity: 139.0867364
|
|
energy: 60.3323572
|
|
|
|
- temperature: 230.0000000
|
|
free_energy: 34.3619035
|
|
entropy: 119.0458260
|
|
heat_capacity: 142.8778384
|
|
energy: 61.7424435
|
|
|
|
- temperature: 240.0000000
|
|
free_energy: 33.1405729
|
|
entropy: 125.2013813
|
|
heat_capacity: 146.3660297
|
|
energy: 63.1889044
|
|
|
|
- temperature: 250.0000000
|
|
free_energy: 31.8582581
|
|
entropy: 131.2423267
|
|
heat_capacity: 149.5768605
|
|
energy: 64.6688397
|
|
|
|
- temperature: 260.0000000
|
|
free_energy: 30.5161132
|
|
entropy: 137.1672461
|
|
heat_capacity: 152.5343083
|
|
energy: 66.1795972
|
|
|
|
- temperature: 270.0000000
|
|
free_energy: 29.1153013
|
|
entropy: 142.9757571
|
|
heat_capacity: 155.2606258
|
|
energy: 67.7187557
|
|
|
|
- temperature: 280.0000000
|
|
free_energy: 27.6569847
|
|
entropy: 148.6682966
|
|
heat_capacity: 157.7762988
|
|
energy: 69.2841078
|
|
|
|
- temperature: 290.0000000
|
|
free_energy: 26.1423184
|
|
entropy: 154.2459442
|
|
heat_capacity: 160.1000742
|
|
energy: 70.8736422
|
|
|
|
- temperature: 300.0000000
|
|
free_energy: 24.5724436
|
|
entropy: 159.7102770
|
|
heat_capacity: 162.2490339
|
|
energy: 72.4855267
|
|
|
|
- temperature: 310.0000000
|
|
free_energy: 22.9484840
|
|
entropy: 165.0632515
|
|
heat_capacity: 164.2386946
|
|
energy: 74.1180920
|
|
|
|
- temperature: 320.0000000
|
|
free_energy: 21.2715423
|
|
entropy: 170.3071072
|
|
heat_capacity: 166.0831209
|
|
energy: 75.7698166
|
|
|
|
- temperature: 330.0000000
|
|
free_energy: 19.5426975
|
|
entropy: 175.4442891
|
|
heat_capacity: 167.7950426
|
|
energy: 77.4393129
|
|
|
|
- temperature: 340.0000000
|
|
free_energy: 17.7630035
|
|
entropy: 180.4773847
|
|
heat_capacity: 169.3859720
|
|
energy: 79.1253143
|
|
|
|
- temperature: 350.0000000
|
|
free_energy: 15.9334878
|
|
entropy: 185.4090743
|
|
heat_capacity: 170.8663155
|
|
energy: 80.8266638
|
|
|
|
- temperature: 360.0000000
|
|
free_energy: 14.0551509
|
|
entropy: 190.2420903
|
|
heat_capacity: 172.2454797
|
|
energy: 82.5423034
|
|
|
|
- temperature: 370.0000000
|
|
free_energy: 12.1289658
|
|
entropy: 194.9791860
|
|
heat_capacity: 173.5319691
|
|
energy: 84.2712646
|
|
|
|
- temperature: 380.0000000
|
|
free_energy: 10.1558778
|
|
entropy: 199.6231101
|
|
heat_capacity: 174.7334759
|
|
energy: 86.0126596
|
|
|
|
- temperature: 390.0000000
|
|
free_energy: 8.1368050
|
|
entropy: 204.1765874
|
|
heat_capacity: 175.8569622
|
|
energy: 87.7656741
|
|
|
|
- temperature: 400.0000000
|
|
free_energy: 6.0726386
|
|
entropy: 208.6423033
|
|
heat_capacity: 176.9087339
|
|
energy: 89.5295599
|
|
|
|
- temperature: 410.0000000
|
|
free_energy: 3.9642427
|
|
entropy: 213.0228930
|
|
heat_capacity: 177.8945076
|
|
energy: 91.3036288
|
|
|
|
- temperature: 420.0000000
|
|
free_energy: 1.8124559
|
|
entropy: 217.3209322
|
|
heat_capacity: 178.8194703
|
|
energy: 93.0872474
|
|
|
|
- temperature: 430.0000000
|
|
free_energy: -0.3819091
|
|
entropy: 221.5389313
|
|
heat_capacity: 179.6883338
|
|
energy: 94.8798313
|
|
|
|
- temperature: 440.0000000
|
|
free_energy: -2.6180641
|
|
entropy: 225.6793307
|
|
heat_capacity: 180.5053824
|
|
energy: 96.6808414
|
|
|
|
- temperature: 450.0000000
|
|
free_energy: -4.8952450
|
|
entropy: 229.7444984
|
|
heat_capacity: 181.2745160
|
|
energy: 98.4897793
|
|
|
|
- temperature: 460.0000000
|
|
free_energy: -7.2127110
|
|
entropy: 233.7367279
|
|
heat_capacity: 181.9992888
|
|
energy: 100.3061839
|
|
|
|
- temperature: 470.0000000
|
|
free_energy: -9.5697438
|
|
entropy: 237.6582380
|
|
heat_capacity: 182.6829436
|
|
energy: 102.1296280
|
|
|
|
- temperature: 480.0000000
|
|
free_energy: -11.9656471
|
|
entropy: 241.5111724
|
|
heat_capacity: 183.3284424
|
|
energy: 103.9597156
|
|
|
|
- temperature: 490.0000000
|
|
free_energy: -14.3997456
|
|
entropy: 245.2976007
|
|
heat_capacity: 183.9384941
|
|
energy: 105.7960787
|
|
|
|
- temperature: 500.0000000
|
|
free_energy: -16.8713841
|
|
entropy: 249.0195195
|
|
heat_capacity: 184.5155787
|
|
energy: 107.6383756
|
|
|
|
- temperature: 510.0000000
|
|
free_energy: -19.3799274
|
|
entropy: 252.6788537
|
|
heat_capacity: 185.0619696
|
|
energy: 109.4862880
|
|
|
|
- temperature: 520.0000000
|
|
free_energy: -21.9247588
|
|
entropy: 256.2774585
|
|
heat_capacity: 185.5797529
|
|
energy: 111.3395197
|
|
|
|
- temperature: 530.0000000
|
|
free_energy: -24.5052801
|
|
entropy: 259.8171211
|
|
heat_capacity: 186.0708451
|
|
energy: 113.1977941
|
|
|
|
- temperature: 540.0000000
|
|
free_energy: -27.1209105
|
|
entropy: 263.2995629
|
|
heat_capacity: 186.5370092
|
|
energy: 115.0608535
|
|
|
|
- temperature: 550.0000000
|
|
free_energy: -29.7710861
|
|
entropy: 266.7264414
|
|
heat_capacity: 186.9798683
|
|
energy: 116.9284566
|
|
|
|
- temperature: 560.0000000
|
|
free_energy: -32.4552594
|
|
entropy: 270.0993528
|
|
heat_capacity: 187.4009186
|
|
energy: 118.8003782
|
|
|
|
- temperature: 570.0000000
|
|
free_energy: -35.1728984
|
|
entropy: 273.4198340
|
|
heat_capacity: 187.8015407
|
|
energy: 120.6764069
|
|
|
|
- temperature: 580.0000000
|
|
free_energy: -37.9234863
|
|
entropy: 276.6893645
|
|
heat_capacity: 188.1830103
|
|
energy: 122.5563451
|
|
|
|
- temperature: 590.0000000
|
|
free_energy: -40.7065206
|
|
entropy: 279.9093693
|
|
heat_capacity: 188.5465068
|
|
energy: 124.4400072
|
|
|
|
- temperature: 600.0000000
|
|
free_energy: -43.5215132
|
|
entropy: 283.0812203
|
|
heat_capacity: 188.8931219
|
|
energy: 126.3272190
|
|
|
|
- temperature: 610.0000000
|
|
free_energy: -46.3679889
|
|
entropy: 286.2062389
|
|
heat_capacity: 189.2238674
|
|
energy: 128.2178168
|
|
|
|
- temperature: 620.0000000
|
|
free_energy: -49.2454861
|
|
entropy: 289.2856978
|
|
heat_capacity: 189.5396817
|
|
energy: 130.1116466
|
|
|
|
- temperature: 630.0000000
|
|
free_energy: -52.1535551
|
|
entropy: 292.3208233
|
|
heat_capacity: 189.8414360
|
|
energy: 132.0085636
|
|
|
|
- temperature: 640.0000000
|
|
free_energy: -55.0917587
|
|
entropy: 295.3127966
|
|
heat_capacity: 190.1299400
|
|
energy: 133.9084312
|
|
|
|
- temperature: 650.0000000
|
|
free_energy: -58.0596710
|
|
entropy: 298.2627565
|
|
heat_capacity: 190.4059470
|
|
energy: 135.8111207
|
|
|
|
- temperature: 660.0000000
|
|
free_energy: -61.0568774
|
|
entropy: 301.1718003
|
|
heat_capacity: 190.6701580
|
|
energy: 137.7165108
|
|
|
|
- temperature: 670.0000000
|
|
free_energy: -64.0829742
|
|
entropy: 304.0409864
|
|
heat_capacity: 190.9232266
|
|
energy: 139.6244867
|
|
|
|
- temperature: 680.0000000
|
|
free_energy: -67.1375677
|
|
entropy: 306.8713352
|
|
heat_capacity: 191.1657623
|
|
energy: 141.5349402
|
|
|
|
- temperature: 690.0000000
|
|
free_energy: -70.2202747
|
|
entropy: 309.6638311
|
|
heat_capacity: 191.3983339
|
|
energy: 143.4477688
|
|
|
|
- temperature: 700.0000000
|
|
free_energy: -73.3307213
|
|
entropy: 312.4194240
|
|
heat_capacity: 191.6214732
|
|
energy: 145.3628754
|
|
|
|
- temperature: 710.0000000
|
|
free_energy: -76.4685432
|
|
entropy: 315.1390305
|
|
heat_capacity: 191.8356771
|
|
energy: 147.2801684
|
|
|
|
- temperature: 720.0000000
|
|
free_energy: -79.6333849
|
|
entropy: 317.8235357
|
|
heat_capacity: 192.0414108
|
|
energy: 149.1995608
|
|
|
|
- temperature: 730.0000000
|
|
free_energy: -82.8248998
|
|
entropy: 320.4737941
|
|
heat_capacity: 192.2391099
|
|
energy: 151.1209699
|
|
|
|
- temperature: 740.0000000
|
|
free_energy: -86.0427494
|
|
entropy: 323.0906310
|
|
heat_capacity: 192.4291828
|
|
energy: 153.0443175
|
|
|
|
- temperature: 750.0000000
|
|
free_energy: -89.2866037
|
|
entropy: 325.6748441
|
|
heat_capacity: 192.6120124
|
|
energy: 154.9695294
|
|
|
|
- temperature: 760.0000000
|
|
free_energy: -92.5561401
|
|
entropy: 328.2272039
|
|
heat_capacity: 192.7879584
|
|
energy: 156.8965348
|
|
|
|
- temperature: 770.0000000
|
|
free_energy: -95.8510440
|
|
entropy: 330.7484556
|
|
heat_capacity: 192.9573585
|
|
energy: 158.8252668
|
|
|
|
- temperature: 780.0000000
|
|
free_energy: -99.1710080
|
|
entropy: 333.2393195
|
|
heat_capacity: 193.1205300
|
|
energy: 160.7556613
|
|
|
|
- temperature: 790.0000000
|
|
free_energy: -102.5157315
|
|
entropy: 335.7004925
|
|
heat_capacity: 193.2777719
|
|
energy: 162.6876576
|
|
|
|
- temperature: 800.0000000
|
|
free_energy: -105.8849211
|
|
entropy: 338.1326487
|
|
heat_capacity: 193.4293651
|
|
energy: 164.6211979
|
|
|
|
- temperature: 810.0000000
|
|
free_energy: -109.2782899
|
|
entropy: 340.5364406
|
|
heat_capacity: 193.5755746
|
|
energy: 166.5562269
|
|
|
|
- temperature: 820.0000000
|
|
free_energy: -112.6955575
|
|
entropy: 342.9124996
|
|
heat_capacity: 193.7166500
|
|
energy: 168.4926922
|
|
|
|
- temperature: 830.0000000
|
|
free_energy: -116.1364495
|
|
entropy: 345.2614375
|
|
heat_capacity: 193.8528268
|
|
energy: 170.4305436
|
|
|
|
- temperature: 840.0000000
|
|
free_energy: -119.6006978
|
|
entropy: 347.5838464
|
|
heat_capacity: 193.9843273
|
|
energy: 172.3697332
|
|
|
|
- temperature: 850.0000000
|
|
free_energy: -123.0880399
|
|
entropy: 349.8803002
|
|
heat_capacity: 194.1113614
|
|
energy: 174.3102153
|
|
|
|
- temperature: 860.0000000
|
|
free_energy: -126.5982191
|
|
entropy: 352.1513550
|
|
heat_capacity: 194.2341275
|
|
energy: 176.2519462
|
|
|
|
- temperature: 870.0000000
|
|
free_energy: -130.1309841
|
|
entropy: 354.3975498
|
|
heat_capacity: 194.3528130
|
|
energy: 178.1948842
|
|
|
|
- temperature: 880.0000000
|
|
free_energy: -133.6860890
|
|
entropy: 356.6194073
|
|
heat_capacity: 194.4675955
|
|
energy: 180.1389895
|
|
|
|
- temperature: 890.0000000
|
|
free_energy: -137.2632929
|
|
entropy: 358.8174343
|
|
heat_capacity: 194.5786430
|
|
energy: 182.0842237
|
|
|
|
- temperature: 900.0000000
|
|
free_energy: -140.8623599
|
|
entropy: 360.9921225
|
|
heat_capacity: 194.6861145
|
|
energy: 184.0305504
|
|
|
|
- temperature: 910.0000000
|
|
free_energy: -144.4830591
|
|
entropy: 363.1439491
|
|
heat_capacity: 194.7901609
|
|
energy: 185.9779346
|
|
|
|
- temperature: 920.0000000
|
|
free_energy: -148.1251642
|
|
entropy: 365.2733770
|
|
heat_capacity: 194.8909252
|
|
energy: 187.9263427
|
|
|
|
- temperature: 930.0000000
|
|
free_energy: -151.7884535
|
|
entropy: 367.3808560
|
|
heat_capacity: 194.9885429
|
|
energy: 189.8757426
|
|
|
|
- temperature: 940.0000000
|
|
free_energy: -155.4727096
|
|
entropy: 369.4668224
|
|
heat_capacity: 195.0831429
|
|
energy: 191.8261035
|
|
|
|
- temperature: 950.0000000
|
|
free_energy: -159.1777196
|
|
entropy: 371.5317004
|
|
heat_capacity: 195.1748475
|
|
energy: 193.7773958
|
|
|
|
- temperature: 960.0000000
|
|
free_energy: -162.9032747
|
|
entropy: 373.5759019
|
|
heat_capacity: 195.2637729
|
|
energy: 195.7295912
|
|
|
|
- temperature: 970.0000000
|
|
free_energy: -166.6491701
|
|
entropy: 375.5998273
|
|
heat_capacity: 195.3500295
|
|
energy: 197.6826623
|
|
|
|
- temperature: 980.0000000
|
|
free_energy: -170.4152050
|
|
entropy: 377.6038655
|
|
heat_capacity: 195.4337225
|
|
energy: 199.6365832
|
|
|
|
- temperature: 990.0000000
|
|
free_energy: -174.2011824
|
|
entropy: 379.5883949
|
|
heat_capacity: 195.5149517
|
|
energy: 201.5913286
|
|
|
|
- temperature: 1000.0000000
|
|
free_energy: -178.0069091
|
|
entropy: 381.5537834
|
|
heat_capacity: 195.5938124
|
|
energy: 203.5468743
|
|
|
|
- temperature: 1010.0000000
|
|
free_energy: -181.8321954
|
|
entropy: 383.5003888
|
|
heat_capacity: 195.6703953
|
|
energy: 205.5031972
|
|
|
|
- temperature: 1020.0000000
|
|
free_energy: -185.6768554
|
|
entropy: 385.4285591
|
|
heat_capacity: 195.7447867
|
|
energy: 207.4602749
|
|
|
|
- temperature: 1030.0000000
|
|
free_energy: -189.5407063
|
|
entropy: 387.3386332
|
|
heat_capacity: 195.8170690
|
|
energy: 209.4180859
|
|
|
|
- temperature: 1040.0000000
|
|
free_energy: -193.4235688
|
|
entropy: 389.2309408
|
|
heat_capacity: 195.8873207
|
|
energy: 211.3766096
|
|
|
|
- temperature: 1050.0000000
|
|
free_energy: -197.3252670
|
|
entropy: 391.1058027
|
|
heat_capacity: 195.9556168
|
|
energy: 213.3358258
|
|
|
|
- temperature: 1060.0000000
|
|
free_energy: -201.2456278
|
|
entropy: 392.9635315
|
|
heat_capacity: 196.0220288
|
|
energy: 215.2957156
|
|
|
|
- temperature: 1070.0000000
|
|
free_energy: -205.1844815
|
|
entropy: 394.8044316
|
|
heat_capacity: 196.0866250
|
|
energy: 217.2562604
|
|
|
|
- temperature: 1080.0000000
|
|
free_energy: -209.1416613
|
|
entropy: 396.6287996
|
|
heat_capacity: 196.1494708
|
|
energy: 219.2174423
|
|
|
|
- temperature: 1090.0000000
|
|
free_energy: -213.1170033
|
|
entropy: 398.4369243
|
|
heat_capacity: 196.2106283
|
|
energy: 221.1792442
|
|
|
|
- temperature: 1100.0000000
|
|
free_energy: -217.1103466
|
|
entropy: 400.2290873
|
|
heat_capacity: 196.2701574
|
|
energy: 223.1416494
|
|
|
|
- temperature: 1110.0000000
|
|
free_energy: -221.1215328
|
|
entropy: 402.0055629
|
|
heat_capacity: 196.3281150
|
|
energy: 225.1046421
|
|
|
|
- temperature: 1120.0000000
|
|
free_energy: -225.1504064
|
|
entropy: 403.7666188
|
|
heat_capacity: 196.3845557
|
|
energy: 227.0682067
|
|
|
|
- temperature: 1130.0000000
|
|
free_energy: -229.1968146
|
|
entropy: 405.5125159
|
|
heat_capacity: 196.4395317
|
|
energy: 229.0323283
|
|
|
|
- temperature: 1140.0000000
|
|
free_energy: -233.2606071
|
|
entropy: 407.2435085
|
|
heat_capacity: 196.4930930
|
|
energy: 230.9969926
|
|
|
|
- temperature: 1150.0000000
|
|
free_energy: -237.3416360
|
|
entropy: 408.9598448
|
|
heat_capacity: 196.5452876
|
|
energy: 232.9621856
|
|
|
|
- temperature: 1160.0000000
|
|
free_energy: -241.4397559
|
|
entropy: 410.6617671
|
|
heat_capacity: 196.5961613
|
|
energy: 234.9278939
|
|
|
|
- temperature: 1170.0000000
|
|
free_energy: -245.5548240
|
|
entropy: 412.3495116
|
|
heat_capacity: 196.6457582
|
|
energy: 236.8941046
|
|
|
|
- temperature: 1180.0000000
|
|
free_energy: -249.6866997
|
|
entropy: 414.0233090
|
|
heat_capacity: 196.6941204
|
|
energy: 238.8608050
|
|
|
|
- temperature: 1190.0000000
|
|
free_energy: -253.8352445
|
|
entropy: 415.6833844
|
|
heat_capacity: 196.7412884
|
|
energy: 240.8279830
|
|
|
|
- temperature: 1200.0000000
|
|
free_energy: -258.0003224
|
|
entropy: 417.3299577
|
|
heat_capacity: 196.7873011
|
|
energy: 242.7956269
|
|
|
|
- temperature: 1210.0000000
|
|
free_energy: -262.1817993
|
|
entropy: 418.9632435
|
|
heat_capacity: 196.8321957
|
|
energy: 244.7637253
|
|
|
|
- temperature: 1220.0000000
|
|
free_energy: -266.3795436
|
|
entropy: 420.5834515
|
|
heat_capacity: 196.8760080
|
|
energy: 246.7322672
|
|
|
|
- temperature: 1230.0000000
|
|
free_energy: -270.5934255
|
|
entropy: 422.1907865
|
|
heat_capacity: 196.9187725
|
|
energy: 248.7012420
|
|
|
|
- temperature: 1240.0000000
|
|
free_energy: -274.8233171
|
|
entropy: 423.7854487
|
|
heat_capacity: 196.9605220
|
|
energy: 250.6706393
|
|
|
|
- temperature: 1250.0000000
|
|
free_energy: -279.0690928
|
|
entropy: 425.3676336
|
|
heat_capacity: 197.0012884
|
|
energy: 252.6404491
|
|
|
|
- temperature: 1260.0000000
|
|
free_energy: -283.3306288
|
|
entropy: 426.9375323
|
|
heat_capacity: 197.0411022
|
|
energy: 254.6106619
|
|
|
|
- temperature: 1270.0000000
|
|
free_energy: -287.6078032
|
|
entropy: 428.4953317
|
|
heat_capacity: 197.0799927
|
|
energy: 256.5812681
|
|
|
|
- temperature: 1280.0000000
|
|
free_energy: -291.9004958
|
|
entropy: 430.0412144
|
|
heat_capacity: 197.1179881
|
|
energy: 258.5522587
|
|
|
|
- temperature: 1290.0000000
|
|
free_energy: -296.2085883
|
|
entropy: 431.5753591
|
|
heat_capacity: 197.1551157
|
|
energy: 260.5236250
|
|
|
|
- temperature: 1300.0000000
|
|
free_energy: -300.5319644
|
|
entropy: 433.0979405
|
|
heat_capacity: 197.1914015
|
|
energy: 262.4953582
|
|
|
|
- temperature: 1310.0000000
|
|
free_energy: -304.8705092
|
|
entropy: 434.6091293
|
|
heat_capacity: 197.2268707
|
|
energy: 264.4674503
|
|
|
|
- temperature: 1320.0000000
|
|
free_energy: -309.2241096
|
|
entropy: 436.1090929
|
|
heat_capacity: 197.2615475
|
|
energy: 266.4398930
|
|
|
|
- temperature: 1330.0000000
|
|
free_energy: -313.5926541
|
|
entropy: 437.5979946
|
|
heat_capacity: 197.2954554
|
|
energy: 268.4126787
|
|
|
|
- temperature: 1340.0000000
|
|
free_energy: -317.9760331
|
|
entropy: 439.0759946
|
|
heat_capacity: 197.3286167
|
|
energy: 270.3857996
|
|
|
|
- temperature: 1350.0000000
|
|
free_energy: -322.3741382
|
|
entropy: 440.5432495
|
|
heat_capacity: 197.3610532
|
|
energy: 272.3592486
|
|
|
|
- temperature: 1360.0000000
|
|
free_energy: -326.7868628
|
|
entropy: 441.9999126
|
|
heat_capacity: 197.3927859
|
|
energy: 274.3330183
|
|
|
|
- temperature: 1370.0000000
|
|
free_energy: -331.2141017
|
|
entropy: 443.4461341
|
|
heat_capacity: 197.4238347
|
|
energy: 276.3071020
|
|
|
|
- temperature: 1380.0000000
|
|
free_energy: -335.6557512
|
|
entropy: 444.8820609
|
|
heat_capacity: 197.4542192
|
|
energy: 278.2814928
|
|
|
|
- temperature: 1390.0000000
|
|
free_energy: -340.1117091
|
|
entropy: 446.3078369
|
|
heat_capacity: 197.4839582
|
|
energy: 280.2561842
|
|
|
|
- temperature: 1400.0000000
|
|
free_energy: -344.5818745
|
|
entropy: 447.7236032
|
|
heat_capacity: 197.5130697
|
|
energy: 282.2311699
|
|
|
|
- temperature: 1410.0000000
|
|
free_energy: -349.0661482
|
|
entropy: 449.1294977
|
|
heat_capacity: 197.5415712
|
|
energy: 284.2064436
|
|
|
|
- temperature: 1420.0000000
|
|
free_energy: -353.5644320
|
|
entropy: 450.5256559
|
|
heat_capacity: 197.5694797
|
|
energy: 286.1819993
|
|
|
|
- temperature: 1430.0000000
|
|
free_energy: -358.0766293
|
|
entropy: 451.9122102
|
|
heat_capacity: 197.5968113
|
|
energy: 288.1578313
|
|
|
|
- temperature: 1440.0000000
|
|
free_energy: -362.6026447
|
|
entropy: 453.2892905
|
|
heat_capacity: 197.6235819
|
|
energy: 290.1339337
|
|
|
|
- temperature: 1450.0000000
|
|
free_energy: -367.1423840
|
|
entropy: 454.6570242
|
|
heat_capacity: 197.6498066
|
|
energy: 292.1103011
|
|
|
|
- temperature: 1460.0000000
|
|
free_energy: -371.6957544
|
|
entropy: 456.0155359
|
|
heat_capacity: 197.6755001
|
|
energy: 294.0869281
|
|
|
|
- temperature: 1470.0000000
|
|
free_energy: -376.2626644
|
|
entropy: 457.3649481
|
|
heat_capacity: 197.7006767
|
|
energy: 296.0638094
|
|
|
|
- temperature: 1480.0000000
|
|
free_energy: -380.8430234
|
|
entropy: 458.7053806
|
|
heat_capacity: 197.7253501
|
|
energy: 298.0409399
|
|
|
|
- temperature: 1490.0000000
|
|
free_energy: -385.4367424
|
|
entropy: 460.0369511
|
|
heat_capacity: 197.7495336
|
|
energy: 300.0183147
|
|
|
|
- temperature: 1500.0000000
|
|
free_energy: -390.0437333
|
|
entropy: 461.3597749
|
|
heat_capacity: 197.7732400
|
|
energy: 301.9959290
|
|
|
|
- temperature: 1510.0000000
|
|
free_energy: -394.6639091
|
|
entropy: 462.6739650
|
|
heat_capacity: 197.7964818
|
|
energy: 303.9737780
|
|
|
|
- temperature: 1520.0000000
|
|
free_energy: -399.2971842
|
|
entropy: 463.9796324
|
|
heat_capacity: 197.8192709
|
|
energy: 305.9518571
|
|
|
|
- temperature: 1530.0000000
|
|
free_energy: -403.9434738
|
|
entropy: 465.2768861
|
|
heat_capacity: 197.8416191
|
|
energy: 307.9301619
|
|
|
|
- temperature: 1540.0000000
|
|
free_energy: -408.6026942
|
|
entropy: 466.5658327
|
|
heat_capacity: 197.8635376
|
|
energy: 309.9086881
|
|
|
|
- temperature: 1550.0000000
|
|
free_energy: -413.2747631
|
|
entropy: 467.8465770
|
|
heat_capacity: 197.8850374
|
|
energy: 311.8874313
|
|
|
|
- temperature: 1560.0000000
|
|
free_energy: -417.9595988
|
|
entropy: 469.1192219
|
|
heat_capacity: 197.9061289
|
|
energy: 313.8663875
|
|
|
|
- temperature: 1570.0000000
|
|
free_energy: -422.6571208
|
|
entropy: 470.3838684
|
|
heat_capacity: 197.9268225
|
|
energy: 315.8455526
|
|
|
|
- temperature: 1580.0000000
|
|
free_energy: -427.3672498
|
|
entropy: 471.6406155
|
|
heat_capacity: 197.9471281
|
|
energy: 317.8249226
|
|
|
|
- temperature: 1590.0000000
|
|
free_energy: -432.0899071
|
|
entropy: 472.8895604
|
|
heat_capacity: 197.9670553
|
|
energy: 319.8044939
|
|
|
|
- temperature: 1600.0000000
|
|
free_energy: -436.8250153
|
|
entropy: 474.1307986
|
|
heat_capacity: 197.9866134
|
|
energy: 321.7842625
|
|
|
|
- temperature: 1610.0000000
|
|
free_energy: -441.5724977
|
|
entropy: 475.3644240
|
|
heat_capacity: 198.0058115
|
|
energy: 323.7642249
|
|
|
|
- temperature: 1620.0000000
|
|
free_energy: -446.3322787
|
|
entropy: 476.5905286
|
|
heat_capacity: 198.0246583
|
|
energy: 325.7443776
|
|
|
|
- temperature: 1630.0000000
|
|
free_energy: -451.1042835
|
|
entropy: 477.8092028
|
|
heat_capacity: 198.0431623
|
|
energy: 327.7247169
|
|
|
|
- temperature: 1640.0000000
|
|
free_energy: -455.8884383
|
|
entropy: 479.0205354
|
|
heat_capacity: 198.0613318
|
|
energy: 329.7052397
|
|
|
|
- temperature: 1650.0000000
|
|
free_energy: -460.6846701
|
|
entropy: 480.2246137
|
|
heat_capacity: 198.0791747
|
|
energy: 331.6859425
|
|
|
|
- temperature: 1660.0000000
|
|
free_energy: -465.4929067
|
|
entropy: 481.4215234
|
|
heat_capacity: 198.0966989
|
|
energy: 333.6668221
|
|
|
|
- temperature: 1670.0000000
|
|
free_energy: -470.3130769
|
|
entropy: 482.6113487
|
|
heat_capacity: 198.1139118
|
|
energy: 335.6478754
|
|
|
|
- temperature: 1680.0000000
|
|
free_energy: -475.1451103
|
|
entropy: 483.7941724
|
|
heat_capacity: 198.1308208
|
|
energy: 337.6290993
|
|
|
|
- temperature: 1690.0000000
|
|
free_energy: -479.9889373
|
|
entropy: 484.9700758
|
|
heat_capacity: 198.1474329
|
|
energy: 339.6104909
|
|
|
|
- temperature: 1700.0000000
|
|
free_energy: -484.8444890
|
|
entropy: 486.1391389
|
|
heat_capacity: 198.1637552
|
|
energy: 341.5920470
|
|
|
|
- temperature: 1710.0000000
|
|
free_energy: -489.7116975
|
|
entropy: 487.3014401
|
|
heat_capacity: 198.1797941
|
|
energy: 343.5737650
|
|
|
|
- temperature: 1720.0000000
|
|
free_energy: -494.5904956
|
|
entropy: 488.4570567
|
|
heat_capacity: 198.1955564
|
|
energy: 345.5556420
|
|
|
|
- temperature: 1730.0000000
|
|
free_energy: -499.4808166
|
|
entropy: 489.6060647
|
|
heat_capacity: 198.2110482
|
|
energy: 347.5376752
|
|
|
|
- temperature: 1740.0000000
|
|
free_energy: -504.3825951
|
|
entropy: 490.7485386
|
|
heat_capacity: 198.2262757
|
|
energy: 349.5198621
|
|
|
|
- temperature: 1750.0000000
|
|
free_energy: -509.2957659
|
|
entropy: 491.8845519
|
|
heat_capacity: 198.2412449
|
|
energy: 351.5021999
|
|
|
|
- temperature: 1760.0000000
|
|
free_energy: -514.2202648
|
|
entropy: 493.0141767
|
|
heat_capacity: 198.2559616
|
|
energy: 353.4846861
|
|
|
|
- temperature: 1770.0000000
|
|
free_energy: -519.1560284
|
|
entropy: 494.1374840
|
|
heat_capacity: 198.2704314
|
|
energy: 355.4673183
|
|
|
|
- temperature: 1780.0000000
|
|
free_energy: -524.1029937
|
|
entropy: 495.2545436
|
|
heat_capacity: 198.2846598
|
|
energy: 357.4500940
|
|
|
|
- temperature: 1790.0000000
|
|
free_energy: -529.0610986
|
|
entropy: 496.3654242
|
|
heat_capacity: 198.2986522
|
|
energy: 359.4330107
|
|
|
|
- temperature: 1800.0000000
|
|
free_energy: -534.0302818
|
|
entropy: 497.4701933
|
|
heat_capacity: 198.3124136
|
|
energy: 361.4160662
|
|
|
|
- temperature: 1810.0000000
|
|
free_energy: -539.0104824
|
|
entropy: 498.5689175
|
|
heat_capacity: 198.3259492
|
|
energy: 363.3992582
|
|
|
|
- temperature: 1820.0000000
|
|
free_energy: -544.0016402
|
|
entropy: 499.6616619
|
|
heat_capacity: 198.3392639
|
|
energy: 365.3825845
|
|
|
|
- temperature: 1830.0000000
|
|
free_energy: -549.0036959
|
|
entropy: 500.7484911
|
|
heat_capacity: 198.3523624
|
|
energy: 367.3660428
|
|
|
|
- temperature: 1840.0000000
|
|
free_energy: -554.0165905
|
|
entropy: 501.8294682
|
|
heat_capacity: 198.3652494
|
|
energy: 369.3496310
|
|
|
|
- temperature: 1850.0000000
|
|
free_energy: -559.0402659
|
|
entropy: 502.9046557
|
|
heat_capacity: 198.3779294
|
|
energy: 371.3333471
|
|
|
|
- temperature: 1860.0000000
|
|
free_energy: -564.0746645
|
|
entropy: 503.9741148
|
|
heat_capacity: 198.3904068
|
|
energy: 373.3171889
|
|
|
|
- temperature: 1870.0000000
|
|
free_energy: -569.1197293
|
|
entropy: 505.0379058
|
|
heat_capacity: 198.4026859
|
|
energy: 375.3011546
|
|
|
|
- temperature: 1880.0000000
|
|
free_energy: -574.1754040
|
|
entropy: 506.0960883
|
|
heat_capacity: 198.4147709
|
|
energy: 377.2852420
|
|
|
|
- temperature: 1890.0000000
|
|
free_energy: -579.2416326
|
|
entropy: 507.1487206
|
|
heat_capacity: 198.4266658
|
|
energy: 379.2694494
|
|
|
|
- temperature: 1900.0000000
|
|
free_energy: -584.3183601
|
|
entropy: 508.1958604
|
|
heat_capacity: 198.4383745
|
|
energy: 381.2537747
|
|
|
|
- temperature: 1910.0000000
|
|
free_energy: -589.4055317
|
|
entropy: 509.2375644
|
|
heat_capacity: 198.4499011
|
|
energy: 383.2382162
|
|
|
|
- temperature: 1920.0000000
|
|
free_energy: -594.5030934
|
|
entropy: 510.2738883
|
|
heat_capacity: 198.4612491
|
|
energy: 385.2227721
|
|
|
|
- temperature: 1930.0000000
|
|
free_energy: -599.6109917
|
|
entropy: 511.3048872
|
|
heat_capacity: 198.4724223
|
|
energy: 387.2074406
|
|
|
|
- temperature: 1940.0000000
|
|
free_energy: -604.7291736
|
|
entropy: 512.3306153
|
|
heat_capacity: 198.4834242
|
|
energy: 389.1922200
|
|
|
|
- temperature: 1950.0000000
|
|
free_energy: -609.8575866
|
|
entropy: 513.3511257
|
|
heat_capacity: 198.4942583
|
|
energy: 391.1771086
|
|
|
|
- temperature: 1960.0000000
|
|
free_energy: -614.9961789
|
|
entropy: 514.3664712
|
|
heat_capacity: 198.5049281
|
|
energy: 393.1621046
|
|
|
|
- temperature: 1970.0000000
|
|
free_energy: -620.1448990
|
|
entropy: 515.3767033
|
|
heat_capacity: 198.5154367
|
|
energy: 395.1472066
|
|
|
|
- temperature: 1980.0000000
|
|
free_energy: -625.3036961
|
|
entropy: 516.3818732
|
|
heat_capacity: 198.5257875
|
|
energy: 397.1324128
|
|
|
|
- temperature: 1990.0000000
|
|
free_energy: -630.4725198
|
|
entropy: 517.3820309
|
|
heat_capacity: 198.5359835
|
|
energy: 399.1177218
|
|
|
|
- temperature: 2000.0000000
|
|
free_energy: -635.6513202
|
|
entropy: 518.3772261
|
|
heat_capacity: 198.5460278
|
|
energy: 401.1031320
|
|
|
|
- temperature: 2010.0000000
|
|
free_energy: -640.8400479
|
|
entropy: 519.3675074
|
|
heat_capacity: 198.5559235
|
|
energy: 403.0886419
|
|
|
|
- temperature: 2020.0000000
|
|
free_energy: -646.0386541
|
|
entropy: 520.3529228
|
|
heat_capacity: 198.5656734
|
|
energy: 405.0742500
|
|
|
|
- temperature: 2030.0000000
|
|
free_energy: -651.2470903
|
|
entropy: 521.3335198
|
|
heat_capacity: 198.5752804
|
|
energy: 407.0599549
|
|
|
|
- temperature: 2040.0000000
|
|
free_energy: -656.4653086
|
|
entropy: 522.3093450
|
|
heat_capacity: 198.5847472
|
|
energy: 409.0457551
|
|
|
|
- temperature: 2050.0000000
|
|
free_energy: -661.6932614
|
|
entropy: 523.2804443
|
|
heat_capacity: 198.5940767
|
|
energy: 411.0316494
|
|
|
|
- temperature: 2060.0000000
|
|
free_energy: -666.9309019
|
|
entropy: 524.2468631
|
|
heat_capacity: 198.6032713
|
|
energy: 413.0176362
|
|
|
|
- temperature: 2070.0000000
|
|
free_energy: -672.1781833
|
|
entropy: 525.2086462
|
|
heat_capacity: 198.6123337
|
|
energy: 415.0037143
|
|
|
|
- temperature: 2080.0000000
|
|
free_energy: -677.4350595
|
|
entropy: 526.1658375
|
|
heat_capacity: 198.6212664
|
|
energy: 416.9898824
|
|
|
|
- temperature: 2090.0000000
|
|
free_energy: -682.7014848
|
|
entropy: 527.1184804
|
|
heat_capacity: 198.6300719
|
|
energy: 418.9761392
|
|
|
|
- temperature: 2100.0000000
|
|
free_energy: -687.9774141
|
|
entropy: 528.0666179
|
|
heat_capacity: 198.6387525
|
|
energy: 420.9624835
|