mirror of https://github.com/phonopy/phonopy.git
1282 lines
34 KiB
Plaintext
1282 lines
34 KiB
Plaintext
# Thermal properties / unit cell (natom)
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unit:
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temperature: K
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free_energy: kJ/mol
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entropy: J/K/mol
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heat_capacity: J/K/mol
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natom: 8
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num_modes: 192000
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num_integrated_modes: 192000
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zero_point_energy: 46.6315169
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high_T_entropy: 665.4053108
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 46.6315169
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 46.6315169
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- temperature: 10.0000000
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free_energy: 46.6314476
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entropy: 0.0290465
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heat_capacity: 0.0906832
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energy: 46.6317381
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- temperature: 20.0000000
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free_energy: 46.6302330
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entropy: 0.2808472
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heat_capacity: 1.0047674
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energy: 46.6358499
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- temperature: 30.0000000
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free_energy: 46.6234130
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entropy: 1.2588445
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heat_capacity: 4.6414805
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energy: 46.6611784
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- temperature: 40.0000000
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free_energy: 46.6009212
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entropy: 3.4560913
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heat_capacity: 11.3541634
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energy: 46.7391648
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- temperature: 50.0000000
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free_energy: 46.5502353
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entropy: 6.8617476
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heat_capacity: 19.6069207
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energy: 46.8933227
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- temperature: 60.0000000
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free_energy: 46.4605958
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entropy: 11.1955735
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heat_capacity: 28.1956454
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energy: 47.1323302
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- temperature: 70.0000000
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free_energy: 46.3241608
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entropy: 16.1813949
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heat_capacity: 36.6837002
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energy: 47.4568584
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- temperature: 80.0000000
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free_energy: 46.1354467
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entropy: 21.6259636
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heat_capacity: 45.0297902
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energy: 47.8655238
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- temperature: 90.0000000
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free_energy: 45.8905249
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entropy: 27.4068801
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heat_capacity: 53.2813169
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energy: 48.3571441
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- temperature: 100.0000000
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free_energy: 45.5864564
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entropy: 33.4442880
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heat_capacity: 61.4515651
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energy: 48.9308852
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- temperature: 110.0000000
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free_energy: 45.2209791
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entropy: 39.6800468
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heat_capacity: 69.5034618
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energy: 49.5857842
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- temperature: 120.0000000
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free_energy: 44.7923536
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entropy: 46.0665345
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heat_capacity: 77.3701856
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energy: 50.3203378
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- temperature: 130.0000000
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free_energy: 44.2992861
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entropy: 52.5618437
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heat_capacity: 84.9786028
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energy: 51.1323258
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- temperature: 140.0000000
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free_energy: 43.7408802
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entropy: 59.1282406
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heat_capacity: 92.2648194
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energy: 52.0188339
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- temperature: 150.0000000
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free_energy: 43.1165974
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entropy: 65.7319371
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heat_capacity: 99.1813837
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energy: 52.9763880
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- temperature: 160.0000000
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free_energy: 42.4262167
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entropy: 72.3432014
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heat_capacity: 105.6986969
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energy: 54.0011289
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- temperature: 170.0000000
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free_energy: 41.6697940
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entropy: 78.9364153
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heat_capacity: 111.8032538
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energy: 55.0889846
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- temperature: 180.0000000
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free_energy: 40.8476210
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entropy: 85.4899692
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heat_capacity: 117.4945725
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energy: 56.2358155
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- temperature: 190.0000000
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free_energy: 39.9601867
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entropy: 91.9860104
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heat_capacity: 122.7819040
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energy: 57.4375287
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- temperature: 200.0000000
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free_energy: 39.0081410
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entropy: 98.4100942
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heat_capacity: 127.6812636
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energy: 58.6901598
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- temperature: 210.0000000
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free_energy: 37.9922631
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entropy: 104.7507865
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heat_capacity: 132.2129883
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energy: 59.9899282
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- temperature: 220.0000000
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free_energy: 36.9134329
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entropy: 110.9992592
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heat_capacity: 136.3998474
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energy: 61.3332699
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- temperature: 230.0000000
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free_energy: 35.7726075
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entropy: 117.1489020
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heat_capacity: 140.2656475
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energy: 62.7168550
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- temperature: 240.0000000
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free_energy: 34.5708003
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entropy: 123.1949666
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heat_capacity: 143.8342453
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energy: 64.1375923
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- temperature: 250.0000000
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free_energy: 33.3090643
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entropy: 129.1342501
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heat_capacity: 147.1288789
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energy: 65.5926268
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- temperature: 260.0000000
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free_energy: 31.9884778
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entropy: 134.9648191
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heat_capacity: 150.1717393
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energy: 67.0793308
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- temperature: 270.0000000
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free_energy: 30.6101334
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entropy: 140.6857732
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heat_capacity: 152.9837171
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energy: 68.5952921
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- temperature: 280.0000000
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free_energy: 29.1751280
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entropy: 146.2970447
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heat_capacity: 155.5842750
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energy: 70.1383006
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- temperature: 290.0000000
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free_energy: 27.6845561
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entropy: 151.7992307
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heat_capacity: 157.9914051
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energy: 71.7063330
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- temperature: 300.0000000
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free_energy: 26.1395033
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entropy: 157.1934528
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heat_capacity: 160.2216455
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energy: 73.2975392
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- temperature: 310.0000000
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free_energy: 24.5410419
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entropy: 162.4812420
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heat_capacity: 162.2901339
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energy: 74.9102269
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- temperature: 320.0000000
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free_energy: 22.8902272
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entropy: 167.6644428
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heat_capacity: 164.2106831
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energy: 76.5428489
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- temperature: 330.0000000
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free_energy: 21.1880948
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entropy: 172.7451356
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heat_capacity: 165.9958697
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energy: 78.1939895
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- temperature: 340.0000000
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free_energy: 19.4356586
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entropy: 177.7255725
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heat_capacity: 167.6571276
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energy: 79.8623533
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- temperature: 350.0000000
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free_energy: 17.6339096
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entropy: 182.6081260
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heat_capacity: 169.2048415
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energy: 81.5467537
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- temperature: 360.0000000
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free_energy: 15.7838142
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entropy: 187.3952470
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heat_capacity: 170.6484385
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energy: 83.2461031
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- temperature: 370.0000000
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free_energy: 13.8863144
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entropy: 192.0894312
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heat_capacity: 171.9964747
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energy: 84.9594040
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- temperature: 380.0000000
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free_energy: 11.9423270
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entropy: 196.6931922
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heat_capacity: 173.2567164
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energy: 86.6857401
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- temperature: 390.0000000
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free_energy: 9.9527436
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entropy: 201.2090400
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heat_capacity: 174.4362153
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energy: 88.4242693
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- temperature: 400.0000000
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free_energy: 7.9184310
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entropy: 205.6394642
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heat_capacity: 175.5413771
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energy: 90.1742167
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- temperature: 410.0000000
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free_energy: 5.8402309
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entropy: 209.9869209
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heat_capacity: 176.5780248
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energy: 91.9348685
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- temperature: 420.0000000
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free_energy: 3.7189611
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entropy: 214.2538224
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heat_capacity: 177.5514550
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energy: 93.7055665
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- temperature: 430.0000000
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free_energy: 1.5554151
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entropy: 218.4425299
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heat_capacity: 178.4664900
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energy: 95.4857030
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- temperature: 440.0000000
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free_energy: -0.6496366
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entropy: 222.5553475
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heat_capacity: 179.3275239
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energy: 97.2747163
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- temperature: 450.0000000
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free_energy: -2.8954464
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entropy: 226.5945183
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heat_capacity: 180.1385648
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energy: 99.0720868
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- temperature: 460.0000000
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free_energy: -5.1812887
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entropy: 230.5622216
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heat_capacity: 180.9032717
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energy: 100.8773332
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- temperature: 470.0000000
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free_energy: -7.5064596
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entropy: 234.4605716
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heat_capacity: 181.6249891
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energy: 102.6900090
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- temperature: 480.0000000
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free_energy: -9.8702758
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entropy: 238.2916161
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heat_capacity: 182.3067765
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energy: 104.5096999
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- temperature: 490.0000000
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free_energy: -12.2720742
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entropy: 242.0573368
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heat_capacity: 182.9514363
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energy: 106.3360208
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- temperature: 500.0000000
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free_energy: -14.7112112
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entropy: 245.7596493
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heat_capacity: 183.5615375
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energy: 108.1686135
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- temperature: 510.0000000
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free_energy: -17.1870620
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entropy: 249.4004044
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heat_capacity: 184.1394382
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energy: 110.0071442
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- temperature: 520.0000000
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free_energy: -19.6990201
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entropy: 252.9813888
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heat_capacity: 184.6873050
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energy: 111.8513021
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- temperature: 530.0000000
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free_energy: -22.2464963
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entropy: 256.5043268
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heat_capacity: 185.2071308
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energy: 113.7007969
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- temperature: 540.0000000
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free_energy: -24.8289187
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entropy: 259.9708816
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heat_capacity: 185.7007503
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energy: 115.5553574
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- temperature: 550.0000000
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free_energy: -27.4457314
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entropy: 263.3826574
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heat_capacity: 186.1698548
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energy: 117.4147302
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- temperature: 560.0000000
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free_energy: -30.0963944
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entropy: 266.7412007
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heat_capacity: 186.6160047
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energy: 119.2786780
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- temperature: 570.0000000
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free_energy: -32.7803829
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entropy: 270.0480026
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heat_capacity: 187.0406415
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energy: 121.1469786
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- temperature: 580.0000000
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free_energy: -35.4971868
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entropy: 273.3045006
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heat_capacity: 187.4450976
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energy: 123.0194236
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- temperature: 590.0000000
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free_energy: -38.2463099
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entropy: 276.5120801
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heat_capacity: 187.8306065
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energy: 124.8958174
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- temperature: 600.0000000
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free_energy: -41.0272698
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entropy: 279.6720769
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heat_capacity: 188.1983106
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energy: 126.7759764
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- temperature: 610.0000000
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free_energy: -43.8395971
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entropy: 282.7857785
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heat_capacity: 188.5492694
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energy: 128.6597278
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- temperature: 620.0000000
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free_energy: -46.6828351
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entropy: 285.8544264
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heat_capacity: 188.8844663
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energy: 130.5469092
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- temperature: 630.0000000
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free_energy: -49.5565394
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entropy: 288.8792176
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heat_capacity: 189.2048150
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energy: 132.4373676
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- temperature: 640.0000000
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free_energy: -52.4602772
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entropy: 291.8613063
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heat_capacity: 189.5111651
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energy: 134.3309589
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- temperature: 650.0000000
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free_energy: -55.3936269
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entropy: 294.8018059
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heat_capacity: 189.8043073
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energy: 136.2275469
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- temperature: 660.0000000
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free_energy: -58.3561782
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entropy: 297.7017904
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heat_capacity: 190.0849784
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energy: 138.1270034
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- temperature: 670.0000000
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free_energy: -61.3475311
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entropy: 300.5622961
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heat_capacity: 190.3538651
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energy: 140.0292072
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- temperature: 680.0000000
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free_energy: -64.3672959
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entropy: 303.3843228
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heat_capacity: 190.6116084
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energy: 141.9340436
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- temperature: 690.0000000
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free_energy: -67.4150926
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entropy: 306.1688359
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heat_capacity: 190.8588071
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energy: 143.8414042
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- temperature: 700.0000000
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free_energy: -70.4905507
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entropy: 308.9167674
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heat_capacity: 191.0960206
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energy: 145.7511865
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|
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- temperature: 710.0000000
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free_energy: -73.5933090
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entropy: 311.6290170
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heat_capacity: 191.3237725
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energy: 147.6632931
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|
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- temperature: 720.0000000
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free_energy: -76.7230150
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entropy: 314.3064542
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heat_capacity: 191.5425528
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energy: 149.5776320
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|
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- temperature: 730.0000000
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free_energy: -79.8793248
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entropy: 316.9499186
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heat_capacity: 191.7528208
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energy: 151.4941158
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|
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- temperature: 740.0000000
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free_energy: -83.0619028
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entropy: 319.5602220
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heat_capacity: 191.9550070
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energy: 153.4126615
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|
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- temperature: 750.0000000
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free_energy: -86.2704213
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entropy: 322.1381489
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heat_capacity: 192.1495154
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energy: 155.3331903
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|
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- temperature: 760.0000000
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free_energy: -89.5045604
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entropy: 324.6844577
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heat_capacity: 192.3367255
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energy: 157.2556275
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- temperature: 770.0000000
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free_energy: -92.7640075
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entropy: 327.1998822
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heat_capacity: 192.5169938
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energy: 159.1799017
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|
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- temperature: 780.0000000
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free_energy: -96.0484575
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entropy: 329.6851318
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heat_capacity: 192.6906556
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|
energy: 161.1059453
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|
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- temperature: 790.0000000
|
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free_energy: -99.3576119
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|
entropy: 332.1408934
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|
heat_capacity: 192.8580264
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|
energy: 163.0336939
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|
|
|
- temperature: 800.0000000
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free_energy: -102.6911793
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entropy: 334.5678314
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|
heat_capacity: 193.0194033
|
|
energy: 164.9630859
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|
|
- temperature: 810.0000000
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free_energy: -106.0488746
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entropy: 336.9665895
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|
heat_capacity: 193.1750662
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|
energy: 166.8940629
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|
|
|
- temperature: 820.0000000
|
|
free_energy: -109.4304192
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entropy: 339.3377905
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|
heat_capacity: 193.3252792
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|
energy: 168.8265690
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|
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- temperature: 830.0000000
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free_energy: -112.8355406
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|
entropy: 341.6820382
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|
heat_capacity: 193.4702912
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|
energy: 170.7605511
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|
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- temperature: 840.0000000
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free_energy: -116.2639721
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entropy: 343.9999171
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|
heat_capacity: 193.6103374
|
|
energy: 172.6959583
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|
|
- temperature: 850.0000000
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free_energy: -119.7154529
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entropy: 346.2919941
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heat_capacity: 193.7456400
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energy: 174.6327421
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|
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- temperature: 860.0000000
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free_energy: -123.1897278
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entropy: 348.5588184
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heat_capacity: 193.8764088
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energy: 176.5708560
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|
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- temperature: 870.0000000
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free_energy: -126.6865469
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entropy: 350.8009226
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heat_capacity: 194.0028425
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|
energy: 178.5102558
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|
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- temperature: 880.0000000
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free_energy: -130.2056655
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entropy: 353.0188234
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heat_capacity: 194.1251290
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|
energy: 180.4508990
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- temperature: 890.0000000
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free_energy: -133.7468443
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entropy: 355.2130219
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heat_capacity: 194.2434461
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energy: 182.3927451
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|
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- temperature: 900.0000000
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free_energy: -137.3098486
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entropy: 357.3840043
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heat_capacity: 194.3579624
|
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energy: 184.3357553
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|
|
- temperature: 910.0000000
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free_energy: -140.8944486
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entropy: 359.5322427
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heat_capacity: 194.4688378
|
|
energy: 186.2798923
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|
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- temperature: 920.0000000
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free_energy: -144.5004192
|
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entropy: 361.6581952
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entropy: 500.2379450
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entropy: 501.3013106
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heat_capacity: 198.3237505
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energy: 375.4498945
|
|
|
|
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|
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free_energy: -567.0018629
|
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entropy: 502.3590743
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heat_capacity: 198.3366635
|
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energy: 377.4331967
|
|
|
|
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|
|
free_energy: -572.0307193
|
|
entropy: 503.4112944
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heat_capacity: 198.3493735
|
|
energy: 379.4166271
|
|
|
|
- temperature: 1900.0000000
|
|
free_energy: -577.0700705
|
|
entropy: 504.4580284
|
|
heat_capacity: 198.3618848
|
|
energy: 381.4001835
|
|
|
|
- temperature: 1910.0000000
|
|
free_energy: -582.1198618
|
|
entropy: 505.4993329
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|
heat_capacity: 198.3742014
|
|
energy: 383.3838641
|
|
|
|
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|
|
free_energy: -587.1800392
|
|
entropy: 506.5352636
|
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heat_capacity: 198.3863274
|
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energy: 385.3676669
|
|
|
|
- temperature: 1930.0000000
|
|
free_energy: -592.2505493
|
|
entropy: 507.5658753
|
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heat_capacity: 198.3982667
|
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energy: 387.3515900
|
|
|
|
- temperature: 1940.0000000
|
|
free_energy: -597.3313392
|
|
entropy: 508.5912221
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heat_capacity: 198.4100230
|
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energy: 389.3356316
|
|
|
|
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|
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free_energy: -602.4223564
|
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entropy: 509.6113571
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heat_capacity: 198.4216002
|
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energy: 391.3197899
|
|
|
|
- temperature: 1960.0000000
|
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free_energy: -607.5235491
|
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entropy: 510.6263328
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heat_capacity: 198.4330017
|
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energy: 393.3040631
|
|
|
|
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free_energy: -612.6348660
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entropy: 511.6362007
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heat_capacity: 198.4442312
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energy: 395.2884494
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|
|
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free_energy: -617.7562563
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entropy: 512.6410118
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heat_capacity: 198.4552921
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energy: 397.2729471
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free_energy: -622.8876696
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entropy: 513.6408162
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heat_capacity: 198.4661877
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energy: 399.2575547
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- temperature: 2000.0000000
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free_energy: -628.0290561
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entropy: 514.6356632
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heat_capacity: 198.4769213
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energy: 401.2422703
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|
|
- temperature: 2010.0000000
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free_energy: -633.1803665
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entropy: 515.6256015
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heat_capacity: 198.4874961
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energy: 403.2270925
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|
|
- temperature: 2020.0000000
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free_energy: -638.3415519
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entropy: 516.6106790
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heat_capacity: 198.4979152
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energy: 405.2120197
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|
|
- temperature: 2030.0000000
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free_energy: -643.5125640
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entropy: 517.5909430
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heat_capacity: 198.5081817
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energy: 407.1970503
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|
|
|
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free_energy: -648.6933549
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entropy: 518.5664401
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heat_capacity: 198.5182984
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energy: 409.1821829
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|
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entropy: 519.5372161
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heat_capacity: 198.5282684
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energy: 411.1674158
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|
- temperature: 2060.0000000
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entropy: 520.5033162
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heat_capacity: 198.5380943
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energy: 413.1527478
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|
|
|
- temperature: 2070.0000000
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free_energy: -664.2939280
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entropy: 521.4647851
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heat_capacity: 198.5477791
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energy: 415.1381772
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|
|
|
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free_energy: -669.5133640
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|
entropy: 522.4216668
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heat_capacity: 198.5573253
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energy: 417.1237029
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|
|
|
- temperature: 2090.0000000
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|
free_energy: -674.7423462
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|
entropy: 523.3740045
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heat_capacity: 198.5667356
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energy: 419.1093233
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|
|
|
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free_energy: -679.9808291
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entropy: 524.3218411
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heat_capacity: 198.5760126
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energy: 421.0950371
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