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: 50.4937448
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high_T_entropy: 657.7590674
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 50.4937448
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 50.4937448
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- temperature: 10.0000000
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free_energy: 50.4936705
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entropy: 0.0311928
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heat_capacity: 0.0989650
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energy: 50.4939825
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- temperature: 20.0000000
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free_energy: 50.4922225
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entropy: 0.3581575
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heat_capacity: 1.4201968
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energy: 50.4993857
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- temperature: 30.0000000
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free_energy: 50.4828921
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entropy: 1.7523974
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heat_capacity: 6.4737039
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energy: 50.5354640
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- temperature: 40.0000000
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free_energy: 50.4520027
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entropy: 4.6704591
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heat_capacity: 14.4836975
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energy: 50.6388211
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- temperature: 50.0000000
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free_energy: 50.3852904
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entropy: 8.8423728
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heat_capacity: 23.2216427
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energy: 50.8274091
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- temperature: 60.0000000
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free_energy: 50.2724813
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entropy: 13.8209793
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heat_capacity: 31.5363681
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energy: 51.1017400
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- temperature: 70.0000000
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free_energy: 50.1073331
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entropy: 19.2656672
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heat_capacity: 39.2005366
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energy: 51.4559298
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- temperature: 80.0000000
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free_energy: 49.8863058
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entropy: 24.9721835
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heat_capacity: 46.3649328
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energy: 51.8840804
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- temperature: 90.0000000
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free_energy: 49.6073835
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entropy: 30.8322050
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heat_capacity: 53.2430455
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energy: 52.3822820
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- temperature: 100.0000000
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free_energy: 49.2693326
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entropy: 36.7917709
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heat_capacity: 59.9887840
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energy: 52.9485097
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- temperature: 110.0000000
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free_energy: 48.8713096
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entropy: 42.8232151
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heat_capacity: 66.6740080
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energy: 53.5818633
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- temperature: 120.0000000
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free_energy: 48.4126861
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entropy: 48.9094131
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heat_capacity: 73.3056943
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energy: 54.2818156
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- temperature: 130.0000000
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free_energy: 47.8929860
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entropy: 55.0362171
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heat_capacity: 79.8519697
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energy: 55.0476942
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- temperature: 140.0000000
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free_energy: 47.3118733
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entropy: 61.1895381
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heat_capacity: 86.2642820
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energy: 55.8784086
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- temperature: 150.0000000
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free_energy: 46.6691556
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entropy: 67.3547286
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heat_capacity: 92.4923524
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energy: 56.7723649
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- temperature: 160.0000000
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free_energy: 45.9647887
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entropy: 73.5169134
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heat_capacity: 98.4925520
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energy: 57.7274949
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- temperature: 170.0000000
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free_energy: 45.1988758
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entropy: 79.6615772
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heat_capacity: 104.2315329
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energy: 58.7413440
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- temperature: 180.0000000
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free_energy: 44.3716612
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entropy: 85.7750995
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heat_capacity: 109.6869035
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energy: 59.8111791
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- temperature: 190.0000000
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free_energy: 43.4835190
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entropy: 91.8451345
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heat_capacity: 114.8463038
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energy: 60.9340945
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- temperature: 200.0000000
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free_energy: 42.5349398
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entropy: 97.8608243
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heat_capacity: 119.7057772
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energy: 62.1071046
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- temperature: 210.0000000
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free_energy: 41.5265148
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entropy: 103.8128752
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heat_capacity: 124.2679680
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energy: 63.3272186
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- temperature: 220.0000000
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free_energy: 40.4589204
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entropy: 109.6935338
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heat_capacity: 128.5404281
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energy: 64.5914979
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- temperature: 230.0000000
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free_energy: 39.3329032
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entropy: 115.4964981
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heat_capacity: 132.5341569
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energy: 65.8970978
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- temperature: 240.0000000
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free_energy: 38.1492662
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entropy: 121.2167907
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heat_capacity: 136.2624111
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energy: 67.2412959
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- temperature: 250.0000000
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free_energy: 36.9088558
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entropy: 126.8506155
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heat_capacity: 139.7397730
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energy: 68.6215097
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- temperature: 260.0000000
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free_energy: 35.6125514
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entropy: 132.3952091
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heat_capacity: 142.9814457
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energy: 70.0353058
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- temperature: 270.0000000
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free_energy: 34.2612554
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entropy: 137.8486986
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heat_capacity: 146.0027359
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energy: 71.4804040
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- temperature: 280.0000000
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free_energy: 32.8558849
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entropy: 143.2099685
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heat_capacity: 148.8186872
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energy: 72.9546761
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- temperature: 290.0000000
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free_energy: 31.3973650
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entropy: 148.4785405
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heat_capacity: 151.4438295
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energy: 74.4561418
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- temperature: 300.0000000
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free_energy: 29.8866229
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entropy: 153.6544665
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heat_capacity: 153.8920179
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energy: 75.9829629
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- temperature: 310.0000000
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free_energy: 28.3245829
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entropy: 158.7382357
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heat_capacity: 156.1763363
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energy: 77.5334360
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- temperature: 320.0000000
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free_energy: 26.7121626
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entropy: 163.7306929
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heat_capacity: 158.3090503
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energy: 79.1059844
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- temperature: 330.0000000
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free_energy: 25.0502697
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entropy: 168.6329702
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heat_capacity: 160.3015936
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energy: 80.6991499
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- temperature: 340.0000000
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free_energy: 23.3397993
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entropy: 173.4464269
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heat_capacity: 162.1645788
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energy: 82.3115845
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- temperature: 350.0000000
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free_energy: 21.5816321
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entropy: 178.1726007
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heat_capacity: 163.9078238
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energy: 83.9420424
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- temperature: 360.0000000
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free_energy: 19.7766327
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entropy: 182.8131650
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heat_capacity: 165.5403888
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energy: 85.5893721
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- temperature: 370.0000000
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free_energy: 17.9256483
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entropy: 187.3698942
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heat_capacity: 167.0706197
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energy: 87.2525091
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- temperature: 380.0000000
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free_energy: 16.0295081
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entropy: 191.8446340
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heat_capacity: 168.5061936
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energy: 88.9304690
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- temperature: 390.0000000
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free_energy: 14.0890226
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entropy: 196.2392781
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heat_capacity: 169.8541663
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energy: 90.6223411
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- temperature: 400.0000000
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free_energy: 12.1049831
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entropy: 200.5557472
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heat_capacity: 171.1210184
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energy: 92.3272820
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- temperature: 410.0000000
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free_energy: 10.0781618
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entropy: 204.7959735
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heat_capacity: 172.3127007
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energy: 94.0445109
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- temperature: 420.0000000
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free_energy: 8.0093114
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entropy: 208.9618866
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heat_capacity: 173.4346766
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energy: 95.7733037
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- temperature: 430.0000000
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free_energy: 5.8991654
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entropy: 213.0554034
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heat_capacity: 174.4919627
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energy: 97.5129889
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- temperature: 440.0000000
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free_energy: 3.7484383
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entropy: 217.0784192
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heat_capacity: 175.4891664
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energy: 99.2629427
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- temperature: 450.0000000
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free_energy: 1.5578258
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entropy: 221.0328006
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heat_capacity: 176.4305208
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energy: 101.0225861
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- temperature: 460.0000000
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free_energy: -0.6719951
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entropy: 224.9203806
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heat_capacity: 177.3199169
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energy: 102.7913800
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- temperature: 470.0000000
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free_energy: -2.9403652
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entropy: 228.7429539
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heat_capacity: 178.1609330
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energy: 104.5688232
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- temperature: 480.0000000
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free_energy: -5.2466433
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entropy: 232.5022744
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heat_capacity: 178.9568624
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energy: 106.3544484
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- temperature: 490.0000000
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free_energy: -7.5902055
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entropy: 236.2000526
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heat_capacity: 179.7107374
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energy: 108.1478203
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- temperature: 500.0000000
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free_energy: -9.9704448
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entropy: 239.8379541
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heat_capacity: 180.4253526
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energy: 109.9485323
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- temperature: 510.0000000
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free_energy: -12.3867704
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entropy: 243.4175989
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heat_capacity: 181.1032851
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energy: 111.7562051
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- temperature: 520.0000000
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free_energy: -14.8386078
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entropy: 246.9405606
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heat_capacity: 181.7469132
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energy: 113.5704837
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- temperature: 530.0000000
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free_energy: -17.3253978
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entropy: 250.4083662
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heat_capacity: 182.3584339
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energy: 115.3910363
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- temperature: 540.0000000
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free_energy: -19.8465962
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entropy: 253.8224969
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heat_capacity: 182.9398779
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energy: 117.2175521
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- temperature: 550.0000000
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free_energy: -22.4016736
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entropy: 257.1843881
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heat_capacity: 183.4931240
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energy: 119.0497399
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- temperature: 560.0000000
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free_energy: -24.9901145
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entropy: 260.4954302
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heat_capacity: 184.0199117
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energy: 120.8873264
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- temperature: 570.0000000
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free_energy: -27.6114172
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entropy: 263.7569693
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heat_capacity: 184.5218533
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energy: 122.7300553
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- temperature: 580.0000000
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free_energy: -30.2650932
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entropy: 266.9703084
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heat_capacity: 185.0004437
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energy: 124.5776857
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- temperature: 590.0000000
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free_energy: -32.9506669
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entropy: 270.1367083
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heat_capacity: 185.4570710
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energy: 126.4299910
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- temperature: 600.0000000
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free_energy: -35.6676750
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entropy: 273.2573886
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heat_capacity: 185.8930243
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energy: 128.2867582
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- temperature: 610.0000000
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free_energy: -38.4156662
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entropy: 276.3335291
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heat_capacity: 186.3095026
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energy: 130.1477866
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- temperature: 620.0000000
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free_energy: -41.1942009
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entropy: 279.3662709
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heat_capacity: 186.7076213
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energy: 132.0128870
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- temperature: 630.0000000
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free_energy: -44.0028506
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entropy: 282.3567173
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heat_capacity: 187.0884193
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energy: 133.8818813
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- temperature: 640.0000000
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free_energy: -46.8411978
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entropy: 285.3059356
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heat_capacity: 187.4528648
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energy: 135.7546009
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- temperature: 650.0000000
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free_energy: -49.7088354
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entropy: 288.2149576
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heat_capacity: 187.8018610
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energy: 137.6308871
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- temperature: 660.0000000
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free_energy: -52.6053663
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entropy: 291.0847815
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heat_capacity: 188.1362510
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energy: 139.5105895
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- temperature: 670.0000000
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free_energy: -55.5304036
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entropy: 293.9163725
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heat_capacity: 188.4568224
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energy: 141.3935660
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- temperature: 680.0000000
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free_energy: -58.4835694
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entropy: 296.7106643
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heat_capacity: 188.7643118
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energy: 143.2796823
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- temperature: 690.0000000
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free_energy: -61.4644955
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entropy: 299.4685601
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heat_capacity: 189.0594080
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energy: 145.1688110
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- temperature: 700.0000000
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free_energy: -64.4728222
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entropy: 302.1909337
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heat_capacity: 189.3427564
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energy: 147.0608313
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|
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- temperature: 710.0000000
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free_energy: -67.5081986
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entropy: 304.8786304
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heat_capacity: 189.6149613
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energy: 148.9556290
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|
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- temperature: 720.0000000
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free_energy: -70.5702820
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entropy: 307.5324684
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heat_capacity: 189.8765897
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energy: 150.8530953
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|
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- temperature: 730.0000000
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free_energy: -73.6587378
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entropy: 310.1532398
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heat_capacity: 190.1281735
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energy: 152.7531273
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- temperature: 740.0000000
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free_energy: -76.7732391
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entropy: 312.7417109
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heat_capacity: 190.3702123
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energy: 154.6556270
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|
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- temperature: 750.0000000
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free_energy: -79.9134668
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entropy: 315.2986241
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heat_capacity: 190.6031752
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energy: 156.5605013
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|
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- temperature: 760.0000000
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free_energy: -83.0791088
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entropy: 317.8246980
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heat_capacity: 190.8275038
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energy: 158.4676617
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- temperature: 770.0000000
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free_energy: -86.2698603
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entropy: 320.3206289
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heat_capacity: 191.0436132
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energy: 160.3770239
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|
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- temperature: 780.0000000
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free_energy: -89.4854232
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entropy: 322.7870910
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heat_capacity: 191.2518944
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energy: 162.2885079
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|
|
- temperature: 790.0000000
|
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free_energy: -92.7255060
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|
entropy: 325.2247380
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|
heat_capacity: 191.4527158
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|
energy: 164.2020370
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|
|
- temperature: 800.0000000
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free_energy: -95.9898240
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entropy: 327.6342030
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heat_capacity: 191.6464246
|
|
energy: 166.1175385
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|
|
- temperature: 810.0000000
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free_energy: -99.2780982
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entropy: 330.0161001
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|
heat_capacity: 191.8333483
|
|
energy: 168.0349428
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|
|
|
- temperature: 820.0000000
|
|
free_energy: -102.5900561
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|
entropy: 332.3710243
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|
heat_capacity: 192.0137962
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|
energy: 169.9541838
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|
|
- temperature: 830.0000000
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free_energy: -105.9254307
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entropy: 334.6995529
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|
heat_capacity: 192.1880603
|
|
energy: 171.8751982
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|
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- temperature: 840.0000000
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free_energy: -109.2839610
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entropy: 337.0022457
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heat_capacity: 192.3564164
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|
energy: 173.7979254
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|
|
- temperature: 850.0000000
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free_energy: -112.6653913
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entropy: 339.2796459
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heat_capacity: 192.5191256
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|
energy: 175.7223077
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- temperature: 860.0000000
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free_energy: -116.0694714
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entropy: 341.5322805
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heat_capacity: 192.6764347
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energy: 177.6482899
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|
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- temperature: 870.0000000
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free_energy: -119.4959561
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entropy: 343.7606612
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heat_capacity: 192.8285772
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energy: 179.5758191
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|
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- temperature: 880.0000000
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free_energy: -122.9446054
|
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entropy: 345.9652845
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heat_capacity: 192.9757746
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|
energy: 181.5048449
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|
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- temperature: 890.0000000
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free_energy: -126.4151842
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entropy: 348.1466326
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heat_capacity: 193.1182366
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energy: 183.4353188
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|
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- temperature: 900.0000000
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free_energy: -129.9074620
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entropy: 350.3051740
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heat_capacity: 193.2561620
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energy: 185.3671945
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|
|
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- temperature: 910.0000000
|
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free_energy: -133.4212132
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entropy: 352.4413635
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heat_capacity: 193.3897394
|
|
energy: 187.3004276
|
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|
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- temperature: 920.0000000
|
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free_energy: -136.9562163
|
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entropy: 354.5556432
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heat_capacity: 198.0407793
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energy: 373.9733041
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free_energy: -547.4325575
|
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entropy: 493.7894917
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heat_capacity: 198.0567386
|
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energy: 375.9537919
|
|
|
|
- temperature: 1880.0000000
|
|
free_energy: -552.3757387
|
|
entropy: 494.8458387
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|
heat_capacity: 198.0724463
|
|
energy: 377.9344381
|
|
|
|
- temperature: 1890.0000000
|
|
free_energy: -557.3294558
|
|
entropy: 495.8966645
|
|
heat_capacity: 198.0879075
|
|
energy: 379.9152400
|
|
|
|
- temperature: 1900.0000000
|
|
free_energy: -562.2936538
|
|
entropy: 496.9420259
|
|
heat_capacity: 198.1031274
|
|
energy: 381.8961954
|
|
|
|
- temperature: 1910.0000000
|
|
free_energy: -567.2682783
|
|
entropy: 497.9819791
|
|
heat_capacity: 198.1181110
|
|
energy: 383.8773018
|
|
|
|
- temperature: 1920.0000000
|
|
free_energy: -572.2532755
|
|
entropy: 499.0165794
|
|
heat_capacity: 198.1328631
|
|
energy: 385.8585569
|
|
|
|
- temperature: 1930.0000000
|
|
free_energy: -577.2485922
|
|
entropy: 500.0458811
|
|
heat_capacity: 198.1473884
|
|
energy: 387.8399583
|
|
|
|
- temperature: 1940.0000000
|
|
free_energy: -582.2541757
|
|
entropy: 501.0699379
|
|
heat_capacity: 198.1616917
|
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energy: 389.8215039
|
|
|
|
- temperature: 1950.0000000
|
|
free_energy: -587.2699737
|
|
entropy: 502.0888026
|
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heat_capacity: 198.1757773
|
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energy: 391.8031914
|
|
|
|
- temperature: 1960.0000000
|
|
free_energy: -592.2959346
|
|
entropy: 503.1025272
|
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heat_capacity: 198.1896497
|
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energy: 393.7850187
|
|
|
|
- temperature: 1970.0000000
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free_energy: -597.3320073
|
|
entropy: 504.1111629
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heat_capacity: 198.2033131
|
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energy: 395.7669837
|
|
|
|
- temperature: 1980.0000000
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free_energy: -602.3781411
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entropy: 505.1147603
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heat_capacity: 198.2167717
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energy: 397.7490843
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|
|
|
- temperature: 1990.0000000
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free_energy: -607.4342859
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entropy: 506.1133690
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heat_capacity: 198.2300296
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energy: 399.7313185
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|
|
- temperature: 2000.0000000
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free_energy: -612.5003920
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entropy: 507.1070381
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heat_capacity: 198.2430907
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energy: 401.7136842
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|
|
|
- temperature: 2010.0000000
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free_energy: -617.5764103
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entropy: 508.0958159
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heat_capacity: 198.2559588
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energy: 403.6961797
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|
|
|
- temperature: 2020.0000000
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free_energy: -622.6622922
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entropy: 509.0797500
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heat_capacity: 198.2686379
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energy: 405.6788028
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|
|
|
- temperature: 2030.0000000
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free_energy: -627.7579893
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entropy: 510.0588872
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heat_capacity: 198.2811315
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energy: 407.6615518
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|
|
|
- temperature: 2040.0000000
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free_energy: -632.8634541
|
|
entropy: 511.0332740
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heat_capacity: 198.2934432
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energy: 409.6444248
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|
|
|
- temperature: 2050.0000000
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free_energy: -637.9786391
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entropy: 512.0029557
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heat_capacity: 198.3055766
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energy: 411.6274201
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|
|
|
- temperature: 2060.0000000
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free_energy: -643.1034976
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entropy: 512.9679774
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heat_capacity: 198.3175351
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energy: 413.6105358
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|
|
|
- temperature: 2070.0000000
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free_energy: -648.2379833
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|
entropy: 513.9283833
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heat_capacity: 198.3293219
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energy: 415.5937702
|
|
|
|
- temperature: 2080.0000000
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free_energy: -653.3820501
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|
entropy: 514.8842172
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heat_capacity: 198.3409405
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energy: 417.5771216
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|
|
|
- temperature: 2090.0000000
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|
free_energy: -658.5356525
|
|
entropy: 515.8355220
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heat_capacity: 198.3523938
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energy: 419.5605884
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|
|
|
- temperature: 2100.0000000
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|
free_energy: -663.6987456
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|
entropy: 516.7823403
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heat_capacity: 198.3636852
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energy: 421.5441690
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