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: 40.1856911
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high_T_entropy: 687.8898860
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 40.1856911
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 40.1856911
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- temperature: 10.0000000
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free_energy: 40.1856086
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entropy: 0.0344699
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heat_capacity: 0.1065244
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energy: 40.1859533
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- temperature: 20.0000000
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free_energy: 40.1842333
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entropy: 0.3067856
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heat_capacity: 1.0217908
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energy: 40.1903690
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- temperature: 30.0000000
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free_energy: 40.1772568
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entropy: 1.2481178
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heat_capacity: 4.3886945
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energy: 40.2147004
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- temperature: 40.0000000
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free_energy: 40.1553845
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entropy: 3.3389869
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heat_capacity: 10.9256412
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energy: 40.2889440
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- temperature: 50.0000000
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free_energy: 40.1062781
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entropy: 6.6807818
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heat_capacity: 19.6026545
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energy: 40.4403172
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- temperature: 60.0000000
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free_energy: 40.0181493
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entropy: 11.1076049
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heat_capacity: 29.3805624
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energy: 40.6846056
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- temperature: 70.0000000
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free_energy: 39.8812211
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entropy: 16.4071386
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heat_capacity: 39.7033623
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energy: 41.0297208
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- temperature: 80.0000000
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free_energy: 39.6877110
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entropy: 22.3964286
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heat_capacity: 50.2534271
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energy: 41.4794253
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- temperature: 90.0000000
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free_energy: 39.4314992
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entropy: 28.9244427
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heat_capacity: 60.7772359
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energy: 42.0346990
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- temperature: 100.0000000
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free_energy: 39.1078564
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entropy: 35.8627403
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heat_capacity: 71.0506181
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energy: 42.6941304
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- temperature: 110.0000000
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free_energy: 38.7132491
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entropy: 43.1001394
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heat_capacity: 80.8917454
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energy: 43.4542644
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- temperature: 120.0000000
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free_energy: 38.2451772
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entropy: 50.5409454
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heat_capacity: 90.1722673
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energy: 44.3100907
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- temperature: 130.0000000
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free_energy: 37.7020232
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entropy: 58.1043155
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heat_capacity: 98.8166062
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energy: 45.2555842
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- temperature: 140.0000000
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free_energy: 37.0829064
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entropy: 65.7234819
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heat_capacity: 106.7933459
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energy: 46.2841938
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- temperature: 150.0000000
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free_energy: 36.3875485
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entropy: 73.3445318
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heat_capacity: 114.1039698
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energy: 47.3892283
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- temperature: 160.0000000
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free_energy: 35.6161525
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entropy: 80.9248622
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heat_capacity: 120.7722174
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energy: 48.5641305
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- temperature: 170.0000000
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free_energy: 34.7692978
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entropy: 88.4315137
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heat_capacity: 126.8354331
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energy: 49.8026551
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- temperature: 180.0000000
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free_energy: 33.8478517
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entropy: 95.8395490
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heat_capacity: 132.3381477
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energy: 51.0989705
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- temperature: 190.0000000
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free_energy: 32.8528974
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entropy: 103.1305785
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heat_capacity: 137.3276277
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energy: 52.4477073
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- temperature: 200.0000000
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free_energy: 31.7856744
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entropy: 110.2914756
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heat_capacity: 141.8509641
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energy: 53.8439695
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- temperature: 210.0000000
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free_energy: 30.6475318
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entropy: 117.3132939
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heat_capacity: 145.9532891
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energy: 55.2833235
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- temperature: 220.0000000
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free_energy: 29.4398913
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entropy: 124.1903710
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heat_capacity: 149.6767762
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energy: 56.7617729
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- temperature: 230.0000000
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free_energy: 28.1642175
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entropy: 130.9196015
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heat_capacity: 153.0601652
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energy: 58.2757258
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- temperature: 240.0000000
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free_energy: 26.8219960
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entropy: 137.4998506
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heat_capacity: 156.1386247
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energy: 59.8219602
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- temperature: 250.0000000
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free_energy: 25.4147159
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entropy: 143.9314874
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heat_capacity: 158.9438214
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energy: 61.3975878
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- temperature: 260.0000000
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free_energy: 23.9438567
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entropy: 150.2160148
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heat_capacity: 161.5041090
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energy: 63.0000206
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- temperature: 270.0000000
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free_energy: 22.4108783
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entropy: 156.3557777
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heat_capacity: 163.8447798
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energy: 64.6269382
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- temperature: 280.0000000
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free_energy: 20.8172139
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entropy: 162.3537339
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heat_capacity: 165.9883406
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energy: 66.2762594
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- temperature: 290.0000000
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free_energy: 19.1642650
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entropy: 168.2132756
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heat_capacity: 167.9547916
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energy: 67.9461149
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- temperature: 300.0000000
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free_energy: 17.4533975
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entropy: 173.9380893
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heat_capacity: 169.7618944
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energy: 69.6348243
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- temperature: 310.0000000
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free_energy: 15.6859394
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entropy: 179.5320484
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heat_capacity: 171.4254215
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energy: 71.3408744
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- temperature: 320.0000000
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free_energy: 13.8631795
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entropy: 184.9991299
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heat_capacity: 172.9593847
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energy: 73.0629010
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- temperature: 330.0000000
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free_energy: 11.9863663
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entropy: 190.3433502
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heat_capacity: 174.3762402
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energy: 74.7996719
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- temperature: 340.0000000
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free_energy: 10.0567086
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entropy: 195.5687174
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heat_capacity: 175.6870724
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energy: 76.5500725
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- temperature: 350.0000000
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free_energy: 8.0753750
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entropy: 200.6791944
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heat_capacity: 176.9017562
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energy: 78.3130930
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- temperature: 360.0000000
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free_energy: 6.0434947
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entropy: 205.6786720
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heat_capacity: 178.0291010
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energy: 80.0878166
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- temperature: 370.0000000
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free_energy: 3.9621588
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entropy: 210.5709496
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heat_capacity: 179.0769759
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energy: 81.8734102
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- temperature: 380.0000000
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free_energy: 1.8324207
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entropy: 215.3597212
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heat_capacity: 180.0524216
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energy: 83.6691148
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- temperature: 390.0000000
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free_energy: -0.3447025
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entropy: 220.0485662
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heat_capacity: 180.9617466
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energy: 85.4742383
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- temperature: 400.0000000
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free_energy: -2.5682290
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entropy: 224.6409433
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heat_capacity: 181.8106124
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energy: 87.2881483
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- temperature: 410.0000000
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free_energy: -4.8372109
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entropy: 229.1401878
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heat_capacity: 182.6041083
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energy: 89.1102660
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- temperature: 420.0000000
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free_energy: -7.1507331
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entropy: 233.5495102
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heat_capacity: 183.3468163
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energy: 90.9400612
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- temperature: 430.0000000
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free_energy: -9.5079117
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entropy: 237.8719967
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heat_capacity: 184.0428684
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energy: 92.7770469
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- temperature: 440.0000000
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free_energy: -11.9078934
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entropy: 242.1106113
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heat_capacity: 184.6959965
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energy: 94.6207755
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- temperature: 450.0000000
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free_energy: -14.3498539
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entropy: 246.2681975
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heat_capacity: 185.3095771
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energy: 96.4708350
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- temperature: 460.0000000
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free_energy: -16.8329964
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entropy: 250.3474823
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heat_capacity: 185.8866691
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energy: 98.3268455
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- temperature: 470.0000000
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free_energy: -19.3565512
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entropy: 254.3510793
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heat_capacity: 186.4300486
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energy: 100.1884561
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- temperature: 480.0000000
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free_energy: -21.9197741
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entropy: 258.2814928
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heat_capacity: 186.9422385
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energy: 102.0553425
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- temperature: 490.0000000
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free_energy: -24.5219451
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entropy: 262.1411218
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heat_capacity: 187.4255352
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energy: 103.9272045
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- temperature: 500.0000000
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free_energy: -27.1623682
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entropy: 265.9322642
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heat_capacity: 187.8820318
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energy: 105.8037639
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- temperature: 510.0000000
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free_energy: -29.8403695
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entropy: 269.6571210
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heat_capacity: 188.3136392
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energy: 107.6847622
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- temperature: 520.0000000
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free_energy: -32.5552967
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entropy: 273.3178005
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heat_capacity: 188.7221038
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energy: 109.5699595
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- temperature: 530.0000000
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free_energy: -35.3065183
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entropy: 276.9163223
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heat_capacity: 189.1090244
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energy: 111.4591325
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- temperature: 540.0000000
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free_energy: -38.0934224
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entropy: 280.4546214
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heat_capacity: 189.4758664
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energy: 113.3520731
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- temperature: 550.0000000
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free_energy: -40.9154162
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entropy: 283.9345520
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heat_capacity: 189.8239749
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energy: 115.2485874
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- temperature: 560.0000000
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free_energy: -43.7719248
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entropy: 287.3578913
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heat_capacity: 190.1545856
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energy: 117.1484943
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- temperature: 570.0000000
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free_energy: -46.6623911
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entropy: 290.7263433
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heat_capacity: 190.4688357
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energy: 119.0516246
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- temperature: 580.0000000
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free_energy: -49.5862742
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entropy: 294.0415417
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heat_capacity: 190.7677730
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energy: 120.9578200
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- temperature: 590.0000000
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free_energy: -52.5430496
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entropy: 297.3050540
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heat_capacity: 191.0523635
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energy: 122.8669322
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- temperature: 600.0000000
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free_energy: -55.5322080
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entropy: 300.5183840
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heat_capacity: 191.3234996
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energy: 124.7788224
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- temperature: 610.0000000
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free_energy: -58.5532548
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entropy: 303.6829754
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heat_capacity: 191.5820062
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energy: 126.6933601
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- temperature: 620.0000000
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free_energy: -61.6057097
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entropy: 306.8002140
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heat_capacity: 191.8286464
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energy: 128.6104230
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- temperature: 630.0000000
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free_energy: -64.6891057
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entropy: 309.8714311
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heat_capacity: 192.0641276
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energy: 130.5298959
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- temperature: 640.0000000
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free_energy: -67.8029892
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entropy: 312.8979058
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heat_capacity: 192.2891056
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energy: 132.4516705
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- temperature: 650.0000000
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free_energy: -70.9469188
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entropy: 315.8808674
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heat_capacity: 192.5041895
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energy: 134.3756450
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- temperature: 660.0000000
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free_energy: -74.1204654
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entropy: 318.8214980
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heat_capacity: 192.7099451
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energy: 136.3017232
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- temperature: 670.0000000
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free_energy: -77.3232115
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entropy: 321.7209344
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heat_capacity: 192.9068990
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energy: 138.2298146
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- temperature: 680.0000000
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free_energy: -80.5547504
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entropy: 324.5802705
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heat_capacity: 193.0955412
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energy: 140.1598335
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- temperature: 690.0000000
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free_energy: -83.8146867
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entropy: 327.4005593
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heat_capacity: 193.2763288
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energy: 142.0916992
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- temperature: 700.0000000
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free_energy: -87.1026349
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entropy: 330.1828146
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heat_capacity: 193.4496879
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energy: 144.0253353
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- temperature: 710.0000000
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free_energy: -90.4182195
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entropy: 332.9280127
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heat_capacity: 193.6160164
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energy: 145.9606695
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|
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- temperature: 720.0000000
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free_energy: -93.7610747
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entropy: 335.6370947
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heat_capacity: 193.7756862
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energy: 147.8976335
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- temperature: 730.0000000
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free_energy: -97.1308440
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entropy: 338.3109675
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heat_capacity: 193.9290453
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energy: 149.8361622
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|
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- temperature: 740.0000000
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free_energy: -100.5271796
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entropy: 340.9505055
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heat_capacity: 194.0764191
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energy: 151.7761944
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|
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- temperature: 750.0000000
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free_energy: -103.9497425
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entropy: 343.5565522
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heat_capacity: 194.2181128
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energy: 153.7176717
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|
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- temperature: 760.0000000
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free_energy: -107.3982018
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entropy: 346.1299216
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heat_capacity: 194.3544123
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energy: 155.6605387
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- temperature: 770.0000000
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free_energy: -110.8722346
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entropy: 348.6713993
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heat_capacity: 194.4855859
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energy: 157.6047429
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|
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- temperature: 780.0000000
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free_energy: -114.3715260
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entropy: 351.1817438
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heat_capacity: 194.6118858
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|
energy: 159.5502342
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|
|
- temperature: 790.0000000
|
|
free_energy: -117.8957682
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|
entropy: 353.6616877
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|
heat_capacity: 194.7335487
|
|
energy: 161.4969651
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|
|
- temperature: 800.0000000
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free_energy: -121.4446607
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entropy: 356.1119390
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|
heat_capacity: 194.8507974
|
|
energy: 163.4448904
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|
|
- temperature: 810.0000000
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free_energy: -125.0179102
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|
entropy: 358.5331818
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|
heat_capacity: 194.9638413
|
|
energy: 165.3939670
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|
|
|
- temperature: 820.0000000
|
|
free_energy: -128.6152299
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|
entropy: 360.9260778
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|
heat_capacity: 195.0728780
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|
energy: 167.3441539
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|
|
- temperature: 830.0000000
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free_energy: -132.2363394
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|
entropy: 363.2912666
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|
heat_capacity: 195.1780933
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|
energy: 169.2954119
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|
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- temperature: 840.0000000
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free_energy: -135.8809649
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entropy: 365.6293673
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|
heat_capacity: 195.2796628
|
|
energy: 171.2477036
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|
|
- temperature: 850.0000000
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free_energy: -139.5488385
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entropy: 367.9409789
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heat_capacity: 195.3777519
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energy: 173.2009935
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- temperature: 860.0000000
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free_energy: -143.2396982
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entropy: 370.2266811
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heat_capacity: 195.4725169
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energy: 175.1552476
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|
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- temperature: 870.0000000
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free_energy: -146.9532876
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entropy: 372.4870355
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heat_capacity: 195.5641055
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energy: 177.1104333
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|
|
- temperature: 880.0000000
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free_energy: -150.6893562
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entropy: 374.7225861
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heat_capacity: 195.6526572
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energy: 179.0665196
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|
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- temperature: 890.0000000
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free_energy: -154.4476584
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entropy: 376.9338597
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|
heat_capacity: 195.7383043
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energy: 181.0234767
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|
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- temperature: 900.0000000
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free_energy: -158.2279542
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entropy: 379.1213673
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heat_capacity: 195.8211715
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|
energy: 182.9812764
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|
|
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- temperature: 910.0000000
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free_energy: -162.0300082
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entropy: 381.2856039
|
|
heat_capacity: 195.9013774
|
|
energy: 184.9398913
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|
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- temperature: 920.0000000
|
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free_energy: -165.8535903
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entropy: 527.8152691
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entropy: 529.8852725
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energy: 386.7130240
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