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: 49.2241575
|
|
high_T_entropy: 659.5461866
|
|
|
|
thermal_properties:
|
|
- temperature: 0.0000000
|
|
free_energy: 49.2241575
|
|
entropy: 0.0000000
|
|
heat_capacity: 0.0000000
|
|
energy: 49.2241575
|
|
|
|
- temperature: 10.0000000
|
|
free_energy: 49.2240862
|
|
entropy: 0.0298915
|
|
heat_capacity: 0.0940233
|
|
energy: 49.2243851
|
|
|
|
- temperature: 20.0000000
|
|
free_energy: 49.2227706
|
|
entropy: 0.3153981
|
|
heat_capacity: 1.1984080
|
|
energy: 49.2290785
|
|
|
|
- temperature: 30.0000000
|
|
free_energy: 49.2147611
|
|
entropy: 1.4987401
|
|
heat_capacity: 5.5737529
|
|
energy: 49.2597233
|
|
|
|
- temperature: 40.0000000
|
|
free_energy: 49.1880788
|
|
entropy: 4.0715041
|
|
heat_capacity: 13.0110605
|
|
energy: 49.3509389
|
|
|
|
- temperature: 50.0000000
|
|
free_energy: 49.1291714
|
|
entropy: 7.8858335
|
|
heat_capacity: 21.5404625
|
|
energy: 49.5234631
|
|
|
|
- temperature: 60.0000000
|
|
free_energy: 49.0274985
|
|
entropy: 12.5622041
|
|
heat_capacity: 29.9453462
|
|
energy: 49.7812307
|
|
|
|
- temperature: 70.0000000
|
|
free_energy: 48.8761325
|
|
entropy: 17.7811380
|
|
heat_capacity: 37.8954453
|
|
energy: 50.1208122
|
|
|
|
- temperature: 80.0000000
|
|
free_energy: 48.6707561
|
|
entropy: 23.3389096
|
|
heat_capacity: 45.4662724
|
|
energy: 50.5378688
|
|
|
|
- temperature: 90.0000000
|
|
free_energy: 48.4086158
|
|
entropy: 29.1199082
|
|
heat_capacity: 52.8160541
|
|
energy: 51.0294075
|
|
|
|
- temperature: 100.0000000
|
|
free_energy: 48.0878304
|
|
entropy: 35.0599768
|
|
heat_capacity: 60.0547012
|
|
energy: 51.5938280
|
|
|
|
- temperature: 110.0000000
|
|
free_energy: 47.7070161
|
|
entropy: 41.1204146
|
|
heat_capacity: 67.2195475
|
|
energy: 52.2302617
|
|
|
|
- temperature: 120.0000000
|
|
free_energy: 47.2651141
|
|
entropy: 47.2733595
|
|
heat_capacity: 74.2929167
|
|
energy: 52.9379172
|
|
|
|
- temperature: 130.0000000
|
|
free_energy: 46.7613204
|
|
entropy: 53.4949155
|
|
heat_capacity: 81.2278295
|
|
energy: 53.7156594
|
|
|
|
- temperature: 140.0000000
|
|
free_energy: 46.1950621
|
|
entropy: 59.7626030
|
|
heat_capacity: 87.9687246
|
|
energy: 54.5618265
|
|
|
|
- temperature: 150.0000000
|
|
free_energy: 45.5659866
|
|
entropy: 66.0548577
|
|
heat_capacity: 94.4643882
|
|
energy: 55.4742152
|
|
|
|
- temperature: 160.0000000
|
|
free_energy: 44.8739511
|
|
entropy: 72.3513076
|
|
heat_capacity: 100.6743072
|
|
energy: 56.4501604
|
|
|
|
- temperature: 170.0000000
|
|
free_energy: 44.1190091
|
|
entropy: 78.6332087
|
|
heat_capacity: 106.5706063
|
|
energy: 57.4866546
|
|
|
|
- temperature: 180.0000000
|
|
free_energy: 43.3013916
|
|
entropy: 84.8837865
|
|
heat_capacity: 112.1374597
|
|
energy: 58.5804732
|
|
|
|
- temperature: 190.0000000
|
|
free_energy: 42.4214868
|
|
entropy: 91.0884181
|
|
heat_capacity: 117.3693119
|
|
energy: 59.7282862
|
|
|
|
- temperature: 200.0000000
|
|
free_energy: 41.4798181
|
|
entropy: 97.2346625
|
|
heat_capacity: 122.2687198
|
|
energy: 60.9267506
|
|
|
|
- temperature: 210.0000000
|
|
free_energy: 40.4770229
|
|
entropy: 103.3121798
|
|
heat_capacity: 126.8442611
|
|
energy: 62.1725806
|
|
|
|
- temperature: 220.0000000
|
|
free_energy: 39.4138318
|
|
entropy: 109.3125763
|
|
heat_capacity: 131.1087122
|
|
energy: 63.4625986
|
|
|
|
- temperature: 230.0000000
|
|
free_energy: 38.2910507
|
|
entropy: 115.2292115
|
|
heat_capacity: 135.0775621
|
|
energy: 64.7937693
|
|
|
|
- temperature: 240.0000000
|
|
free_energy: 37.1095439
|
|
entropy: 121.0569888
|
|
heat_capacity: 138.7678546
|
|
energy: 66.1632212
|
|
|
|
- temperature: 250.0000000
|
|
free_energy: 35.8702198
|
|
entropy: 126.7921489
|
|
heat_capacity: 142.1973212
|
|
energy: 67.5682570
|
|
|
|
- temperature: 260.0000000
|
|
free_energy: 34.5740185
|
|
entropy: 132.4320734
|
|
heat_capacity: 145.3837529
|
|
energy: 69.0063576
|
|
|
|
- temperature: 270.0000000
|
|
free_energy: 33.2219014
|
|
entropy: 137.9751063
|
|
heat_capacity: 148.3445618
|
|
energy: 70.4751801
|
|
|
|
- temperature: 280.0000000
|
|
free_energy: 31.8148422
|
|
entropy: 143.4203942
|
|
heat_capacity: 151.0964886
|
|
energy: 71.9725526
|
|
|
|
- temperature: 290.0000000
|
|
free_energy: 30.3538200
|
|
entropy: 148.7677470
|
|
heat_capacity: 153.6554203
|
|
energy: 73.4964666
|
|
|
|
- temperature: 300.0000000
|
|
free_energy: 28.8398126
|
|
entropy: 154.0175166
|
|
heat_capacity: 156.0362864
|
|
energy: 75.0450676
|
|
|
|
- temperature: 310.0000000
|
|
free_energy: 27.2737923
|
|
entropy: 159.1704936
|
|
heat_capacity: 158.2530150
|
|
energy: 76.6166453
|
|
|
|
- temperature: 320.0000000
|
|
free_energy: 25.6567216
|
|
entropy: 164.2278198
|
|
heat_capacity: 160.3185267
|
|
energy: 78.2096239
|
|
|
|
- temperature: 330.0000000
|
|
free_energy: 23.9895501
|
|
entropy: 169.1909140
|
|
heat_capacity: 162.2447575
|
|
energy: 79.8225517
|
|
|
|
- temperature: 340.0000000
|
|
free_energy: 22.2732120
|
|
entropy: 174.0614104
|
|
heat_capacity: 164.0426990
|
|
energy: 81.4540916
|
|
|
|
- temperature: 350.0000000
|
|
free_energy: 20.5086246
|
|
entropy: 178.8411065
|
|
heat_capacity: 165.7224487
|
|
energy: 83.1030118
|
|
|
|
- temperature: 360.0000000
|
|
free_energy: 18.6966862
|
|
entropy: 183.5319204
|
|
heat_capacity: 167.2932675
|
|
energy: 84.7681775
|
|
|
|
- temperature: 370.0000000
|
|
free_energy: 16.8382757
|
|
entropy: 188.1358559
|
|
heat_capacity: 168.7636385
|
|
energy: 86.4485424
|
|
|
|
- temperature: 380.0000000
|
|
free_energy: 14.9342518
|
|
entropy: 192.6549727
|
|
heat_capacity: 170.1413263
|
|
energy: 88.1431414
|
|
|
|
- temperature: 390.0000000
|
|
free_energy: 12.9854520
|
|
entropy: 197.0913633
|
|
heat_capacity: 171.4334347
|
|
energy: 89.8510838
|
|
|
|
- temperature: 400.0000000
|
|
free_energy: 10.9926933
|
|
entropy: 201.4471333
|
|
heat_capacity: 172.6464617
|
|
energy: 91.5715466
|
|
|
|
- temperature: 410.0000000
|
|
free_energy: 8.9567711
|
|
entropy: 205.7243857
|
|
heat_capacity: 173.7863517
|
|
energy: 93.3037693
|
|
|
|
- temperature: 420.0000000
|
|
free_energy: 6.8784603
|
|
entropy: 209.9252088
|
|
heat_capacity: 174.8585435
|
|
energy: 95.0470480
|
|
|
|
- temperature: 430.0000000
|
|
free_energy: 4.7585148
|
|
entropy: 214.0516658
|
|
heat_capacity: 175.8680153
|
|
energy: 96.8007311
|
|
|
|
- temperature: 440.0000000
|
|
free_energy: 2.5976681
|
|
entropy: 218.1057872
|
|
heat_capacity: 176.8193262
|
|
energy: 98.5642145
|
|
|
|
- temperature: 450.0000000
|
|
free_energy: 0.3966335
|
|
entropy: 222.0895648
|
|
heat_capacity: 177.7166533
|
|
energy: 100.3369377
|
|
|
|
- temperature: 460.0000000
|
|
free_energy: -1.8438952
|
|
entropy: 226.0049470
|
|
heat_capacity: 178.5638269
|
|
energy: 102.1183804
|
|
|
|
- temperature: 470.0000000
|
|
free_energy: -4.1232438
|
|
entropy: 229.8538353
|
|
heat_capacity: 179.3643614
|
|
energy: 103.9080588
|
|
|
|
- temperature: 480.0000000
|
|
free_energy: -6.4407565
|
|
entropy: 233.6380821
|
|
heat_capacity: 180.1214839
|
|
energy: 105.7055230
|
|
|
|
- temperature: 490.0000000
|
|
free_energy: -8.7957959
|
|
entropy: 237.3594891
|
|
heat_capacity: 180.8381603
|
|
energy: 107.5103537
|
|
|
|
- temperature: 500.0000000
|
|
free_energy: -11.1877426
|
|
entropy: 241.0198061
|
|
heat_capacity: 181.5171186
|
|
energy: 109.3221605
|
|
|
|
- temperature: 510.0000000
|
|
free_energy: -13.6159941
|
|
entropy: 244.6207311
|
|
heat_capacity: 182.1608702
|
|
energy: 111.1405787
|
|
|
|
- temperature: 520.0000000
|
|
free_energy: -16.0799647
|
|
entropy: 248.1639096
|
|
heat_capacity: 182.7717291
|
|
energy: 112.9652682
|
|
|
|
- temperature: 530.0000000
|
|
free_energy: -18.5790851
|
|
entropy: 251.6509357
|
|
heat_capacity: 183.3518293
|
|
energy: 114.7959108
|
|
|
|
- temperature: 540.0000000
|
|
free_energy: -21.1128014
|
|
entropy: 255.0833524
|
|
heat_capacity: 183.9031407
|
|
energy: 116.6322089
|
|
|
|
- temperature: 550.0000000
|
|
free_energy: -23.6805751
|
|
entropy: 258.4626525
|
|
heat_capacity: 184.4274832
|
|
energy: 118.4738838
|
|
|
|
- temperature: 560.0000000
|
|
free_energy: -26.2818822
|
|
entropy: 261.7902795
|
|
heat_capacity: 184.9265398
|
|
energy: 120.3206743
|
|
|
|
- temperature: 570.0000000
|
|
free_energy: -28.9162131
|
|
entropy: 265.0676291
|
|
heat_capacity: 185.4018682
|
|
energy: 122.1723355
|
|
|
|
- temperature: 580.0000000
|
|
free_energy: -31.5830717
|
|
entropy: 268.2960502
|
|
heat_capacity: 185.8549115
|
|
energy: 124.0286374
|
|
|
|
- temperature: 590.0000000
|
|
free_energy: -34.2819754
|
|
entropy: 271.4768462
|
|
heat_capacity: 186.2870078
|
|
energy: 125.8893639
|
|
|
|
- temperature: 600.0000000
|
|
free_energy: -37.0124541
|
|
entropy: 274.6112766
|
|
heat_capacity: 186.6993988
|
|
energy: 127.7543118
|
|
|
|
- temperature: 610.0000000
|
|
free_energy: -39.7740504
|
|
entropy: 277.7005581
|
|
heat_capacity: 187.0932382
|
|
energy: 129.6232900
|
|
|
|
- temperature: 620.0000000
|
|
free_energy: -42.5663187
|
|
entropy: 280.7458662
|
|
heat_capacity: 187.4695981
|
|
energy: 131.4961183
|
|
|
|
- temperature: 630.0000000
|
|
free_energy: -45.3888249
|
|
entropy: 283.7483365
|
|
heat_capacity: 187.8294765
|
|
energy: 133.3726271
|
|
|
|
- temperature: 640.0000000
|
|
free_energy: -48.2411463
|
|
entropy: 286.7090662
|
|
heat_capacity: 188.1738026
|
|
energy: 135.2526560
|
|
|
|
- temperature: 650.0000000
|
|
free_energy: -51.1228707
|
|
entropy: 289.6291151
|
|
heat_capacity: 188.5034424
|
|
energy: 137.1360542
|
|
|
|
- temperature: 660.0000000
|
|
free_energy: -54.0335964
|
|
entropy: 292.5095077
|
|
heat_capacity: 188.8192037
|
|
energy: 139.0226786
|
|
|
|
- temperature: 670.0000000
|
|
free_energy: -56.9729319
|
|
entropy: 295.3512335
|
|
heat_capacity: 189.1218409
|
|
energy: 140.9123945
|
|
|
|
- temperature: 680.0000000
|
|
free_energy: -59.9404954
|
|
entropy: 298.1552492
|
|
heat_capacity: 189.4120585
|
|
energy: 142.8050741
|
|
|
|
- temperature: 690.0000000
|
|
free_energy: -62.9359143
|
|
entropy: 300.9224794
|
|
heat_capacity: 189.6905155
|
|
energy: 144.7005965
|
|
|
|
- temperature: 700.0000000
|
|
free_energy: -65.9588253
|
|
entropy: 303.6538180
|
|
heat_capacity: 189.9578283
|
|
energy: 146.5988472
|
|
|
|
- temperature: 710.0000000
|
|
free_energy: -69.0088739
|
|
entropy: 306.3501292
|
|
heat_capacity: 190.2145743
|
|
energy: 148.4997178
|
|
|
|
- temperature: 720.0000000
|
|
free_energy: -72.0857140
|
|
entropy: 309.0122490
|
|
heat_capacity: 190.4612946
|
|
energy: 150.4031053
|
|
|
|
- temperature: 730.0000000
|
|
free_energy: -75.1890076
|
|
entropy: 311.6409858
|
|
heat_capacity: 190.6984968
|
|
energy: 152.3089120
|
|
|
|
- temperature: 740.0000000
|
|
free_energy: -78.3184250
|
|
entropy: 314.2371218
|
|
heat_capacity: 190.9266569
|
|
energy: 154.2170451
|
|
|
|
- temperature: 750.0000000
|
|
free_energy: -81.4736439
|
|
entropy: 316.8014139
|
|
heat_capacity: 191.1462224
|
|
energy: 156.1274165
|
|
|
|
- temperature: 760.0000000
|
|
free_energy: -84.6543496
|
|
entropy: 319.3345946
|
|
heat_capacity: 191.3576137
|
|
energy: 158.0399423
|
|
|
|
- temperature: 770.0000000
|
|
free_energy: -87.8602345
|
|
entropy: 321.8373731
|
|
heat_capacity: 191.5612261
|
|
energy: 159.9545428
|
|
|
|
- temperature: 780.0000000
|
|
free_energy: -91.0909980
|
|
entropy: 324.3104361
|
|
heat_capacity: 191.7574317
|
|
energy: 161.8711421
|
|
|
|
- temperature: 790.0000000
|
|
free_energy: -94.3463464
|
|
entropy: 326.7544485
|
|
heat_capacity: 191.9465809
|
|
energy: 163.7896679
|
|
|
|
- temperature: 800.0000000
|
|
free_energy: -97.6259923
|
|
entropy: 329.1700545
|
|
heat_capacity: 192.1290039
|
|
energy: 165.7100513
|
|
|
|
- temperature: 810.0000000
|
|
free_energy: -100.9296548
|
|
entropy: 331.5578784
|
|
heat_capacity: 192.3050121
|
|
energy: 167.6322266
|
|
|
|
- temperature: 820.0000000
|
|
free_energy: -104.2570593
|
|
entropy: 333.9185249
|
|
heat_capacity: 192.4748993
|
|
energy: 169.5561312
|
|
|
|
- temperature: 830.0000000
|
|
free_energy: -107.6079367
|
|
entropy: 336.2525805
|
|
heat_capacity: 192.6389427
|
|
energy: 171.4817051
|
|
|
|
- temperature: 840.0000000
|
|
free_energy: -110.9820241
|
|
entropy: 338.5606138
|
|
heat_capacity: 192.7974045
|
|
energy: 173.4088914
|
|
|
|
- temperature: 850.0000000
|
|
free_energy: -114.3790641
|
|
entropy: 340.8431759
|
|
heat_capacity: 192.9505322
|
|
energy: 175.3376355
|
|
|
|
- temperature: 860.0000000
|
|
free_energy: -117.7988045
|
|
entropy: 343.1008019
|
|
heat_capacity: 193.0985601
|
|
energy: 177.2678851
|
|
|
|
- temperature: 870.0000000
|
|
free_energy: -121.2409987
|
|
entropy: 345.3340105
|
|
heat_capacity: 193.2417098
|
|
energy: 179.1995904
|
|
|
|
- temperature: 880.0000000
|
|
free_energy: -124.7054050
|
|
entropy: 347.5433054
|
|
heat_capacity: 193.3801912
|
|
energy: 181.1327037
|
|
|
|
- temperature: 890.0000000
|
|
free_energy: -128.1917868
|
|
entropy: 349.7291754
|
|
heat_capacity: 193.5142032
|
|
energy: 183.0671793
|
|
|
|
- temperature: 900.0000000
|
|
free_energy: -131.6999120
|
|
entropy: 351.8920950
|
|
heat_capacity: 193.6439341
|
|
energy: 185.0029735
|
|
|
|
- temperature: 910.0000000
|
|
free_energy: -135.2295537
|
|
entropy: 354.0325253
|
|
heat_capacity: 193.7695626
|
|
energy: 186.9400443
|
|
|
|
- temperature: 920.0000000
|
|
free_energy: -138.7804891
|
|
entropy: 356.1509138
|
|
heat_capacity: 193.8912585
|
|
energy: 188.8783516
|
|
|
|
- temperature: 930.0000000
|
|
free_energy: -142.3524999
|
|
entropy: 358.2476956
|
|
heat_capacity: 194.0091825
|
|
energy: 190.8178569
|
|
|
|
- temperature: 940.0000000
|
|
free_energy: -145.9453724
|
|
entropy: 360.3232932
|
|
heat_capacity: 194.1234877
|
|
energy: 192.7585232
|
|
|
|
- temperature: 950.0000000
|
|
free_energy: -149.5588966
|
|
entropy: 362.3781176
|
|
heat_capacity: 194.2343194
|
|
energy: 194.7003151
|
|
|
|
- temperature: 960.0000000
|
|
free_energy: -153.1928668
|
|
entropy: 364.4125680
|
|
heat_capacity: 194.3418157
|
|
energy: 196.6431985
|
|
|
|
- temperature: 970.0000000
|
|
free_energy: -156.8470813
|
|
entropy: 366.4270330
|
|
heat_capacity: 194.4461081
|
|
energy: 198.5871407
|
|
|
|
- temperature: 980.0000000
|
|
free_energy: -160.5213421
|
|
entropy: 368.4218903
|
|
heat_capacity: 194.5473215
|
|
energy: 200.5321104
|
|
|
|
- temperature: 990.0000000
|
|
free_energy: -164.2154550
|
|
entropy: 370.3975074
|
|
heat_capacity: 194.6455751
|
|
energy: 202.4780773
|
|
|
|
- temperature: 1000.0000000
|
|
free_energy: -167.9292293
|
|
entropy: 372.3542417
|
|
heat_capacity: 194.7409822
|
|
energy: 204.4250124
|
|
|
|
- temperature: 1010.0000000
|
|
free_energy: -171.6624780
|
|
entropy: 374.2924414
|
|
heat_capacity: 194.8336510
|
|
energy: 206.3728878
|
|
|
|
- temperature: 1020.0000000
|
|
free_energy: -175.4150175
|
|
entropy: 376.2124452
|
|
heat_capacity: 194.9236844
|
|
energy: 208.3216767
|
|
|
|
- temperature: 1030.0000000
|
|
free_energy: -179.1866674
|
|
entropy: 378.1145830
|
|
heat_capacity: 195.0111807
|
|
energy: 210.2713531
|
|
|
|
- temperature: 1040.0000000
|
|
free_energy: -182.9772507
|
|
entropy: 379.9991758
|
|
heat_capacity: 195.0962338
|
|
energy: 212.2218921
|
|
|
|
- temperature: 1050.0000000
|
|
free_energy: -186.7865935
|
|
entropy: 381.8665365
|
|
heat_capacity: 195.1789330
|
|
energy: 214.1732699
|
|
|
|
- temperature: 1060.0000000
|
|
free_energy: -190.6145250
|
|
entropy: 383.7169700
|
|
heat_capacity: 195.2593639
|
|
energy: 216.1254632
|
|
|
|
- temperature: 1070.0000000
|
|
free_energy: -194.4608774
|
|
entropy: 385.5507732
|
|
heat_capacity: 195.3376081
|
|
energy: 218.0784499
|
|
|
|
- temperature: 1080.0000000
|
|
free_energy: -198.3254860
|
|
entropy: 387.3682355
|
|
heat_capacity: 195.4137437
|
|
energy: 220.0322084
|
|
|
|
- temperature: 1090.0000000
|
|
free_energy: -202.2081886
|
|
entropy: 389.1696391
|
|
heat_capacity: 195.4878452
|
|
energy: 221.9867180
|
|
|
|
- temperature: 1100.0000000
|
|
free_energy: -206.1088261
|
|
entropy: 390.9552590
|
|
heat_capacity: 195.5599840
|
|
energy: 223.9419587
|
|
|
|
- temperature: 1110.0000000
|
|
free_energy: -210.0272421
|
|
entropy: 392.7253634
|
|
heat_capacity: 195.6302284
|
|
energy: 225.8979113
|
|
|
|
- temperature: 1120.0000000
|
|
free_energy: -213.9632826
|
|
entropy: 394.4802141
|
|
heat_capacity: 195.6986438
|
|
energy: 227.8545572
|
|
|
|
- temperature: 1130.0000000
|
|
free_energy: -217.9167964
|
|
entropy: 396.2200661
|
|
heat_capacity: 195.7652927
|
|
energy: 229.8118783
|
|
|
|
- temperature: 1140.0000000
|
|
free_energy: -221.8876347
|
|
entropy: 397.9451685
|
|
heat_capacity: 195.8302351
|
|
energy: 231.7698574
|
|
|
|
- temperature: 1150.0000000
|
|
free_energy: -225.8756514
|
|
entropy: 399.6557643
|
|
heat_capacity: 195.8935284
|
|
energy: 233.7284775
|
|
|
|
- temperature: 1160.0000000
|
|
free_energy: -229.8807024
|
|
entropy: 401.3520906
|
|
heat_capacity: 195.9552276
|
|
energy: 235.6877226
|
|
|
|
- temperature: 1170.0000000
|
|
free_energy: -233.9026464
|
|
entropy: 403.0343789
|
|
heat_capacity: 196.0153856
|
|
energy: 237.6475769
|
|
|
|
- temperature: 1180.0000000
|
|
free_energy: -237.9413440
|
|
entropy: 404.7028554
|
|
heat_capacity: 196.0740529
|
|
energy: 239.6080254
|
|
|
|
- temperature: 1190.0000000
|
|
free_energy: -241.9966582
|
|
entropy: 406.3577407
|
|
heat_capacity: 196.1312782
|
|
energy: 241.5690532
|
|
|
|
- temperature: 1200.0000000
|
|
free_energy: -246.0684542
|
|
entropy: 407.9992504
|
|
heat_capacity: 196.1871081
|
|
energy: 243.5306463
|
|
|
|
- temperature: 1210.0000000
|
|
free_energy: -250.1565993
|
|
entropy: 409.6275952
|
|
heat_capacity: 196.2415873
|
|
energy: 245.4927909
|
|
|
|
- temperature: 1220.0000000
|
|
free_energy: -254.2609629
|
|
entropy: 411.2429808
|
|
heat_capacity: 196.2947588
|
|
energy: 247.4554737
|
|
|
|
- temperature: 1230.0000000
|
|
free_energy: -258.3814164
|
|
entropy: 412.8456083
|
|
heat_capacity: 196.3466640
|
|
energy: 249.4186818
|
|
|
|
- temperature: 1240.0000000
|
|
free_energy: -262.5178332
|
|
entropy: 414.4356742
|
|
heat_capacity: 196.3973425
|
|
energy: 251.3824028
|
|
|
|
- temperature: 1250.0000000
|
|
free_energy: -266.6700887
|
|
entropy: 416.0133707
|
|
heat_capacity: 196.4468326
|
|
energy: 253.3466247
|
|
|
|
- temperature: 1260.0000000
|
|
free_energy: -270.8380600
|
|
entropy: 417.5788855
|
|
heat_capacity: 196.4951709
|
|
energy: 255.3113357
|
|
|
|
- temperature: 1270.0000000
|
|
free_energy: -275.0216264
|
|
entropy: 419.1324022
|
|
heat_capacity: 196.5423927
|
|
energy: 257.2765244
|
|
|
|
- temperature: 1280.0000000
|
|
free_energy: -279.2206687
|
|
entropy: 420.6741005
|
|
heat_capacity: 196.5885319
|
|
energy: 259.2421799
|
|
|
|
- temperature: 1290.0000000
|
|
free_energy: -283.4350696
|
|
entropy: 422.2041559
|
|
heat_capacity: 196.6336213
|
|
energy: 261.2082915
|
|
|
|
- temperature: 1300.0000000
|
|
free_energy: -287.6647136
|
|
entropy: 423.7227404
|
|
heat_capacity: 196.6776924
|
|
energy: 263.1748489
|
|
|
|
- temperature: 1310.0000000
|
|
free_energy: -291.9094867
|
|
entropy: 425.2300220
|
|
heat_capacity: 196.7207753
|
|
energy: 265.1418421
|
|
|
|
- temperature: 1320.0000000
|
|
free_energy: -296.1692769
|
|
entropy: 426.7261652
|
|
heat_capacity: 196.7628994
|
|
energy: 267.1092612
|
|
|
|
- temperature: 1330.0000000
|
|
free_energy: -300.4439734
|
|
entropy: 428.2113311
|
|
heat_capacity: 196.8040927
|
|
energy: 269.0770970
|
|
|
|
- temperature: 1340.0000000
|
|
free_energy: -304.7334674
|
|
entropy: 429.6856773
|
|
heat_capacity: 196.8443824
|
|
energy: 271.0453401
|
|
|
|
- temperature: 1350.0000000
|
|
free_energy: -309.0376514
|
|
entropy: 431.1493579
|
|
heat_capacity: 196.8837946
|
|
energy: 273.0139817
|
|
|
|
- temperature: 1360.0000000
|
|
free_energy: -313.3564195
|
|
entropy: 432.6025240
|
|
heat_capacity: 196.9223544
|
|
energy: 274.9830131
|
|
|
|
- temperature: 1370.0000000
|
|
free_energy: -317.6896673
|
|
entropy: 434.0453236
|
|
heat_capacity: 196.9600863
|
|
energy: 276.9524260
|
|
|
|
- temperature: 1380.0000000
|
|
free_energy: -322.0372919
|
|
entropy: 435.4779015
|
|
heat_capacity: 196.9970135
|
|
energy: 278.9222122
|
|
|
|
- temperature: 1390.0000000
|
|
free_energy: -326.3991918
|
|
entropy: 436.9003996
|
|
heat_capacity: 197.0331588
|
|
energy: 280.8923637
|
|
|
|
- temperature: 1400.0000000
|
|
free_energy: -330.7752668
|
|
entropy: 438.3129569
|
|
heat_capacity: 197.0685440
|
|
energy: 282.8628728
|
|
|
|
- temperature: 1410.0000000
|
|
free_energy: -335.1654182
|
|
entropy: 439.7157095
|
|
heat_capacity: 197.1031901
|
|
energy: 284.8337321
|
|
|
|
- temperature: 1420.0000000
|
|
free_energy: -339.5695487
|
|
entropy: 441.1087908
|
|
heat_capacity: 197.1371176
|
|
energy: 286.8049342
|
|
|
|
- temperature: 1430.0000000
|
|
free_energy: -343.9875623
|
|
entropy: 442.4923317
|
|
heat_capacity: 197.1703461
|
|
energy: 288.7764721
|
|
|
|
- temperature: 1440.0000000
|
|
free_energy: -348.4193640
|
|
entropy: 443.8664603
|
|
heat_capacity: 197.2028946
|
|
energy: 290.7483389
|
|
|
|
- temperature: 1450.0000000
|
|
free_energy: -352.8648605
|
|
entropy: 445.2313023
|
|
heat_capacity: 197.2347814
|
|
energy: 292.7205278
|
|
|
|
- temperature: 1460.0000000
|
|
free_energy: -357.3239595
|
|
entropy: 446.5869807
|
|
heat_capacity: 197.2660243
|
|
energy: 294.6930324
|
|
|
|
- temperature: 1470.0000000
|
|
free_energy: -361.7965700
|
|
entropy: 447.9336165
|
|
heat_capacity: 197.2966406
|
|
energy: 296.6658462
|
|
|
|
- temperature: 1480.0000000
|
|
free_energy: -366.2826021
|
|
entropy: 449.2713279
|
|
heat_capacity: 197.3266467
|
|
energy: 298.6389631
|
|
|
|
- temperature: 1490.0000000
|
|
free_energy: -370.7819672
|
|
entropy: 450.6002311
|
|
heat_capacity: 197.3560587
|
|
energy: 300.6123772
|
|
|
|
- temperature: 1500.0000000
|
|
free_energy: -375.2945777
|
|
entropy: 451.9204401
|
|
heat_capacity: 197.3848921
|
|
energy: 302.5860824
|
|
|
|
- temperature: 1510.0000000
|
|
free_energy: -379.8203474
|
|
entropy: 453.2320666
|
|
heat_capacity: 197.4131620
|
|
energy: 304.5600731
|
|
|
|
- temperature: 1520.0000000
|
|
free_energy: -384.3591908
|
|
entropy: 454.5352201
|
|
heat_capacity: 197.4408829
|
|
energy: 306.5343438
|
|
|
|
- temperature: 1530.0000000
|
|
free_energy: -388.9110239
|
|
entropy: 455.8300084
|
|
heat_capacity: 197.4680689
|
|
energy: 308.5088890
|
|
|
|
- temperature: 1540.0000000
|
|
free_energy: -393.4757635
|
|
entropy: 457.1165369
|
|
heat_capacity: 197.4947337
|
|
energy: 310.4837034
|
|
|
|
- temperature: 1550.0000000
|
|
free_energy: -398.0533274
|
|
entropy: 458.3949093
|
|
heat_capacity: 197.5208903
|
|
energy: 312.4587820
|
|
|
|
- temperature: 1560.0000000
|
|
free_energy: -402.6436348
|
|
entropy: 459.6652272
|
|
heat_capacity: 197.5465517
|
|
energy: 314.4341196
|
|
|
|
- temperature: 1570.0000000
|
|
free_energy: -407.2466055
|
|
entropy: 460.9275904
|
|
heat_capacity: 197.5717302
|
|
energy: 316.4097114
|
|
|
|
- temperature: 1580.0000000
|
|
free_energy: -411.8621604
|
|
entropy: 462.1820969
|
|
heat_capacity: 197.5964377
|
|
energy: 318.3855526
|
|
|
|
- temperature: 1590.0000000
|
|
free_energy: -416.4902215
|
|
entropy: 463.4288429
|
|
heat_capacity: 197.6206860
|
|
energy: 320.3616386
|
|
|
|
- temperature: 1600.0000000
|
|
free_energy: -421.1307117
|
|
entropy: 464.6679229
|
|
heat_capacity: 197.6444863
|
|
energy: 322.3379649
|
|
|
|
- temperature: 1610.0000000
|
|
free_energy: -425.7835547
|
|
entropy: 465.8994296
|
|
heat_capacity: 197.6678496
|
|
energy: 324.3145269
|
|
|
|
- temperature: 1620.0000000
|
|
free_energy: -430.4486754
|
|
entropy: 467.1234542
|
|
heat_capacity: 197.6907864
|
|
energy: 326.2913204
|
|
|
|
- temperature: 1630.0000000
|
|
free_energy: -435.1259992
|
|
entropy: 468.3400862
|
|
heat_capacity: 197.7133070
|
|
energy: 328.2683412
|
|
|
|
- temperature: 1640.0000000
|
|
free_energy: -439.8154527
|
|
entropy: 469.5494134
|
|
heat_capacity: 197.7354215
|
|
energy: 330.2455852
|
|
|
|
- temperature: 1650.0000000
|
|
free_energy: -444.5169634
|
|
entropy: 470.7515223
|
|
heat_capacity: 197.7571395
|
|
energy: 332.2230483
|
|
|
|
- temperature: 1660.0000000
|
|
free_energy: -449.2304594
|
|
entropy: 471.9464977
|
|
heat_capacity: 197.7784704
|
|
energy: 334.2007267
|
|
|
|
- temperature: 1670.0000000
|
|
free_energy: -453.9558698
|
|
entropy: 473.1344230
|
|
heat_capacity: 197.7994233
|
|
energy: 336.1786165
|
|
|
|
- temperature: 1680.0000000
|
|
free_energy: -458.6931246
|
|
entropy: 474.3153801
|
|
heat_capacity: 197.8200071
|
|
energy: 338.1567140
|
|
|
|
- temperature: 1690.0000000
|
|
free_energy: -463.4421545
|
|
entropy: 475.4894497
|
|
heat_capacity: 197.8402303
|
|
energy: 340.1350154
|
|
|
|
- temperature: 1700.0000000
|
|
free_energy: -468.2028909
|
|
entropy: 476.6567108
|
|
heat_capacity: 197.8601014
|
|
energy: 342.1135174
|
|
|
|
- temperature: 1710.0000000
|
|
free_energy: -472.9752663
|
|
entropy: 477.8172413
|
|
heat_capacity: 197.8796284
|
|
energy: 344.0922163
|
|
|
|
- temperature: 1720.0000000
|
|
free_energy: -477.7592136
|
|
entropy: 478.9711177
|
|
heat_capacity: 197.8988192
|
|
energy: 346.0711088
|
|
|
|
- temperature: 1730.0000000
|
|
free_energy: -482.5546667
|
|
entropy: 480.1184152
|
|
heat_capacity: 197.9176815
|
|
energy: 348.0501916
|
|
|
|
- temperature: 1740.0000000
|
|
free_energy: -487.3615602
|
|
entropy: 481.2592078
|
|
heat_capacity: 197.9362226
|
|
energy: 350.0294614
|
|
|
|
- temperature: 1750.0000000
|
|
free_energy: -492.1798294
|
|
entropy: 482.3935682
|
|
heat_capacity: 197.9544499
|
|
energy: 352.0089150
|
|
|
|
- temperature: 1760.0000000
|
|
free_energy: -497.0094104
|
|
entropy: 483.5215680
|
|
heat_capacity: 197.9723704
|
|
energy: 353.9885494
|
|
|
|
- temperature: 1770.0000000
|
|
free_energy: -501.8502398
|
|
entropy: 484.6432775
|
|
heat_capacity: 197.9899909
|
|
energy: 355.9683614
|
|
|
|
- temperature: 1780.0000000
|
|
free_energy: -506.7022552
|
|
entropy: 485.7587659
|
|
heat_capacity: 198.0073179
|
|
energy: 357.9483482
|
|
|
|
- temperature: 1790.0000000
|
|
free_energy: -511.5653946
|
|
entropy: 486.8681014
|
|
heat_capacity: 198.0243581
|
|
energy: 359.9285068
|
|
|
|
- temperature: 1800.0000000
|
|
free_energy: -516.4395969
|
|
entropy: 487.9713508
|
|
heat_capacity: 198.0411177
|
|
energy: 361.9088344
|
|
|
|
- temperature: 1810.0000000
|
|
free_energy: -521.3248016
|
|
entropy: 489.0685800
|
|
heat_capacity: 198.0576027
|
|
energy: 363.8893283
|
|
|
|
- temperature: 1820.0000000
|
|
free_energy: -526.2209487
|
|
entropy: 490.1598540
|
|
heat_capacity: 198.0738192
|
|
energy: 365.8699856
|
|
|
|
- temperature: 1830.0000000
|
|
free_energy: -531.1279790
|
|
entropy: 491.2452365
|
|
heat_capacity: 198.0897730
|
|
energy: 367.8508038
|
|
|
|
- temperature: 1840.0000000
|
|
free_energy: -536.0458340
|
|
entropy: 492.3247903
|
|
heat_capacity: 198.1054695
|
|
energy: 369.8317802
|
|
|
|
- temperature: 1850.0000000
|
|
free_energy: -540.9744556
|
|
entropy: 493.3985772
|
|
heat_capacity: 198.1209145
|
|
energy: 371.8129123
|
|
|
|
- temperature: 1860.0000000
|
|
free_energy: -545.9137865
|
|
entropy: 494.4666582
|
|
heat_capacity: 198.1361131
|
|
energy: 373.7941977
|
|
|
|
- temperature: 1870.0000000
|
|
free_energy: -550.8637699
|
|
entropy: 495.5290929
|
|
heat_capacity: 198.1510706
|
|
energy: 375.7756338
|
|
|
|
- temperature: 1880.0000000
|
|
free_energy: -555.8243497
|
|
entropy: 496.5859404
|
|
heat_capacity: 198.1657921
|
|
energy: 377.7572183
|
|
|
|
- temperature: 1890.0000000
|
|
free_energy: -560.7954703
|
|
entropy: 497.6372588
|
|
heat_capacity: 198.1802825
|
|
energy: 379.7389489
|
|
|
|
- temperature: 1900.0000000
|
|
free_energy: -565.7770767
|
|
entropy: 498.6831052
|
|
heat_capacity: 198.1945465
|
|
energy: 381.7208232
|
|
|
|
- temperature: 1910.0000000
|
|
free_energy: -570.7691144
|
|
entropy: 499.7235358
|
|
heat_capacity: 198.2085889
|
|
energy: 383.7028390
|
|
|
|
- temperature: 1920.0000000
|
|
free_energy: -575.7715295
|
|
entropy: 500.7586061
|
|
heat_capacity: 198.2224142
|
|
energy: 385.6849942
|
|
|
|
- temperature: 1930.0000000
|
|
free_energy: -580.7842688
|
|
entropy: 501.7883707
|
|
heat_capacity: 198.2360269
|
|
energy: 387.6672866
|
|
|
|
- temperature: 1940.0000000
|
|
free_energy: -585.8072794
|
|
entropy: 502.8128832
|
|
heat_capacity: 198.2494312
|
|
energy: 389.6497141
|
|
|
|
- temperature: 1950.0000000
|
|
free_energy: -590.8405091
|
|
entropy: 503.8321968
|
|
heat_capacity: 198.2626315
|
|
energy: 391.6322746
|
|
|
|
- temperature: 1960.0000000
|
|
free_energy: -595.8839062
|
|
entropy: 504.8463634
|
|
heat_capacity: 198.2756318
|
|
energy: 393.6149660
|
|
|
|
- temperature: 1970.0000000
|
|
free_energy: -600.9374194
|
|
entropy: 505.8554345
|
|
heat_capacity: 198.2884362
|
|
energy: 395.5977865
|
|
|
|
- temperature: 1980.0000000
|
|
free_energy: -606.0009981
|
|
entropy: 506.8594607
|
|
heat_capacity: 198.3010485
|
|
energy: 397.5807341
|
|
|
|
- temperature: 1990.0000000
|
|
free_energy: -611.0745920
|
|
entropy: 507.8584919
|
|
heat_capacity: 198.3134726
|
|
energy: 399.5638069
|
|
|
|
- temperature: 2000.0000000
|
|
free_energy: -616.1581514
|
|
entropy: 508.8525772
|
|
heat_capacity: 198.3257121
|
|
energy: 401.5470030
|
|
|
|
- temperature: 2010.0000000
|
|
free_energy: -621.2516272
|
|
entropy: 509.8417650
|
|
heat_capacity: 198.3377708
|
|
energy: 403.5303205
|
|
|
|
- temperature: 2020.0000000
|
|
free_energy: -626.3549706
|
|
entropy: 510.8261031
|
|
heat_capacity: 198.3496521
|
|
energy: 405.5137578
|
|
|
|
- temperature: 2030.0000000
|
|
free_energy: -631.4681333
|
|
entropy: 511.8056385
|
|
heat_capacity: 198.3613595
|
|
energy: 407.4973130
|
|
|
|
- temperature: 2040.0000000
|
|
free_energy: -636.5910675
|
|
entropy: 512.7804176
|
|
heat_capacity: 198.3728964
|
|
energy: 409.4809844
|
|
|
|
- temperature: 2050.0000000
|
|
free_energy: -641.7237259
|
|
entropy: 513.7504860
|
|
heat_capacity: 198.3842661
|
|
energy: 411.4647704
|
|
|
|
- temperature: 2060.0000000
|
|
free_energy: -646.8660616
|
|
entropy: 514.7158888
|
|
heat_capacity: 198.3954718
|
|
energy: 413.4486692
|
|
|
|
- temperature: 2070.0000000
|
|
free_energy: -652.0180283
|
|
entropy: 515.6766703
|
|
heat_capacity: 198.4065165
|
|
energy: 415.4326793
|
|
|
|
- temperature: 2080.0000000
|
|
free_energy: -657.1795798
|
|
entropy: 516.6328744
|
|
heat_capacity: 198.4174035
|
|
energy: 417.4167990
|
|
|
|
- temperature: 2090.0000000
|
|
free_energy: -662.3506706
|
|
entropy: 517.5845442
|
|
heat_capacity: 198.4281356
|
|
energy: 419.4010268
|
|
|
|
- temperature: 2100.0000000
|
|
free_energy: -667.5312557
|
|
entropy: 518.5317223
|
|
heat_capacity: 198.4387158
|
|
energy: 421.3853612
|