mirror of https://github.com/phonopy/phonopy.git
1523 lines
41 KiB
Plaintext
1523 lines
41 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: 4
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volume: 45.7730090104
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num_modes: 96000
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num_integrated_modes: 96000
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zero_point_energy: 12.3971173
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high_T_entropy: 388.1205573
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 12.3971173
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 12.3971173
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- temperature: 10.0000000
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free_energy: 12.3970268
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entropy: 0.0377489
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heat_capacity: 0.1182025
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energy: 12.3974043
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- temperature: 20.0000000
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free_energy: 12.3954438
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entropy: 0.3634631
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heat_capacity: 1.2679962
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energy: 12.4027131
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- temperature: 30.0000000
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free_energy: 12.3869299
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entropy: 1.5354864
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heat_capacity: 5.4051679
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energy: 12.4329945
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- temperature: 40.0000000
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free_energy: 12.3601947
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entropy: 4.0492724
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heat_capacity: 12.8800869
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energy: 12.5221656
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- temperature: 50.0000000
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free_energy: 12.3014444
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entropy: 7.9034050
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heat_capacity: 22.1675935
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energy: 12.6966146
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- temperature: 60.0000000
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free_energy: 12.1986635
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entropy: 12.7953648
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heat_capacity: 31.7383762
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energy: 12.9663854
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- temperature: 70.0000000
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free_energy: 12.0432663
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entropy: 18.3707641
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heat_capacity: 40.6781173
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energy: 13.3292198
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- temperature: 80.0000000
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free_energy: 11.8299724
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entropy: 24.3316830
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heat_capacity: 48.5957083
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energy: 13.7765070
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- temperature: 90.0000000
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free_energy: 11.5560840
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entropy: 30.4595476
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heat_capacity: 55.4108192
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energy: 14.2974432
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- temperature: 100.0000000
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free_energy: 11.2207270
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entropy: 36.6054904
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heat_capacity: 61.1934360
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energy: 14.8812760
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- temperature: 110.0000000
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free_energy: 10.8242389
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entropy: 42.6732213
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heat_capacity: 66.0706889
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energy: 15.5182933
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- temperature: 120.0000000
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free_energy: 10.3677238
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entropy: 48.6033993
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heat_capacity: 70.1801342
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energy: 16.2001317
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- temperature: 130.0000000
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free_energy: 9.8527457
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entropy: 54.3616769
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heat_capacity: 73.6493221
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energy: 16.9197637
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- temperature: 140.0000000
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free_energy: 9.2811239
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entropy: 59.9302161
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heat_capacity: 76.5886919
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energy: 17.6713541
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- temperature: 150.0000000
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free_energy: 8.6547984
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entropy: 65.3018863
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heat_capacity: 79.0906373
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energy: 18.4500813
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- temperature: 160.0000000
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free_energy: 7.9757439
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entropy: 70.4763727
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heat_capacity: 81.2311079
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energy: 19.2519635
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- temperature: 170.0000000
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free_energy: 7.2459154
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entropy: 75.4575929
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heat_capacity: 83.0720141
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energy: 20.0737062
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- temperature: 180.0000000
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free_energy: 6.4672149
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entropy: 80.2519950
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heat_capacity: 84.6636701
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energy: 20.9125740
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- temperature: 190.0000000
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free_energy: 5.6414721
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entropy: 84.8674413
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heat_capacity: 86.0469746
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energy: 21.7662859
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- temperature: 200.0000000
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free_energy: 4.7704341
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entropy: 89.3124830
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heat_capacity: 87.2552474
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energy: 22.6329307
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- temperature: 210.0000000
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free_energy: 3.8557612
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entropy: 93.5958933
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heat_capacity: 88.3157272
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energy: 23.5108988
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- temperature: 220.0000000
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free_energy: 2.8990260
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entropy: 97.7263709
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heat_capacity: 89.2507751
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energy: 24.3988276
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- temperature: 230.0000000
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free_energy: 1.9017154
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entropy: 101.7123593
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heat_capacity: 90.0788330
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energy: 25.2955580
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- temperature: 240.0000000
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free_energy: 0.8652335
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entropy: 105.5619391
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heat_capacity: 90.8151839
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energy: 26.2000989
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- temperature: 250.0000000
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free_energy: -0.2090943
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entropy: 109.2827718
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heat_capacity: 91.4725556
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energy: 27.1115986
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- temperature: 260.0000000
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free_energy: -1.3200169
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entropy: 112.8820743
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heat_capacity: 92.0615995
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energy: 28.0293224
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- temperature: 270.0000000
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free_energy: -2.4663533
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entropy: 116.3666155
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heat_capacity: 92.5912728
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energy: 28.9526329
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- temperature: 280.0000000
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free_energy: -3.6469878
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entropy: 119.7427255
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heat_capacity: 93.0691432
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energy: 29.8809753
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- temperature: 290.0000000
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free_energy: -4.8608661
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entropy: 123.0163128
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heat_capacity: 93.5016336
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energy: 30.8138646
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- temperature: 300.0000000
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free_energy: -6.1069908
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entropy: 126.1928860
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heat_capacity: 93.8942197
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energy: 31.7508750
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- temperature: 310.0000000
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free_energy: -7.3844176
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entropy: 129.2775783
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heat_capacity: 94.2515893
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energy: 32.6916317
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- temperature: 320.0000000
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free_energy: -8.6922520
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entropy: 132.2751718
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heat_capacity: 94.5777724
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energy: 33.6358029
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- temperature: 330.0000000
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free_energy: -10.0296456
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entropy: 135.1901224
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heat_capacity: 94.8762466
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energy: 34.5830948
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- temperature: 340.0000000
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free_energy: -11.3957929
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entropy: 138.0265837
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heat_capacity: 95.1500249
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energy: 35.5332456
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- temperature: 350.0000000
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free_energy: -12.7899286
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entropy: 140.7884295
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heat_capacity: 95.4017265
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energy: 36.4860218
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- temperature: 360.0000000
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free_energy: -14.2113248
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entropy: 143.4792750
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heat_capacity: 95.6336366
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energy: 37.4412142
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- temperature: 370.0000000
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free_energy: -15.6592887
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entropy: 146.1024970
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heat_capacity: 95.8477554
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energy: 38.3986352
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- temperature: 380.0000000
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free_energy: -17.1331599
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entropy: 148.6612520
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heat_capacity: 96.0458394
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energy: 39.3581159
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- temperature: 390.0000000
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free_energy: -18.6323087
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entropy: 151.1584934
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heat_capacity: 96.2294356
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energy: 40.3195037
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- temperature: 400.0000000
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free_energy: -20.1561340
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entropy: 153.5969870
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heat_capacity: 96.3999107
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energy: 41.2826609
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- temperature: 410.0000000
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free_energy: -21.7040613
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entropy: 155.9793257
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heat_capacity: 96.5584754
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energy: 42.2474622
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- temperature: 420.0000000
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free_energy: -23.2755414
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entropy: 158.3079421
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heat_capacity: 96.7062049
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energy: 43.2137943
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- temperature: 430.0000000
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free_energy: -24.8700487
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entropy: 160.5851212
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heat_capacity: 96.8440569
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energy: 44.1815534
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- temperature: 440.0000000
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free_energy: -26.4870796
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entropy: 162.8130111
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heat_capacity: 96.9728863
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energy: 45.1506453
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- temperature: 450.0000000
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free_energy: -28.1261514
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entropy: 164.9936333
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heat_capacity: 97.0934583
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energy: 46.1209836
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- temperature: 460.0000000
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free_energy: -29.7868010
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entropy: 167.1288919
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heat_capacity: 97.2064590
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energy: 47.0924893
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- temperature: 470.0000000
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free_energy: -31.4685840
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entropy: 169.2205822
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heat_capacity: 97.3125054
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energy: 48.0650896
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- temperature: 480.0000000
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free_energy: -33.1710731
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entropy: 171.2703982
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heat_capacity: 97.4121530
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energy: 49.0387181
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- temperature: 490.0000000
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free_energy: -34.8938577
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entropy: 173.2799403
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heat_capacity: 97.5059035
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energy: 50.0133131
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- temperature: 500.0000000
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free_energy: -36.6365427
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entropy: 175.2507214
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heat_capacity: 97.5942107
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energy: 50.9888180
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- temperature: 510.0000000
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free_energy: -38.3987477
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entropy: 177.1841730
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heat_capacity: 97.6774856
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energy: 51.9651805
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- temperature: 520.0000000
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free_energy: -40.1801063
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entropy: 179.0816508
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heat_capacity: 97.7561015
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energy: 52.9423522
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- temperature: 530.0000000
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free_energy: -41.9802651
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entropy: 180.9444401
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heat_capacity: 97.8303978
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energy: 53.9202881
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- temperature: 540.0000000
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free_energy: -43.7988835
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entropy: 182.7737598
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heat_capacity: 97.9006837
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energy: 54.8989468
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- temperature: 550.0000000
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free_energy: -45.6356326
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entropy: 184.5707672
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heat_capacity: 97.9672415
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energy: 55.8782894
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- temperature: 560.0000000
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free_energy: -47.4901948
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entropy: 186.3365622
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heat_capacity: 98.0303291
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energy: 56.8582800
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- temperature: 570.0000000
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free_energy: -49.3622633
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entropy: 188.0721903
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heat_capacity: 98.0901825
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energy: 57.8388852
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- temperature: 580.0000000
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free_energy: -51.2515414
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entropy: 189.7786466
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heat_capacity: 98.1470182
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energy: 58.8200736
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- temperature: 590.0000000
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free_energy: -53.1577421
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entropy: 191.4568785
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heat_capacity: 98.2010348
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energy: 59.8018162
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- temperature: 600.0000000
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free_energy: -55.0805879
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entropy: 193.1077890
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heat_capacity: 98.2524151
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energy: 60.7840855
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- temperature: 610.0000000
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free_energy: -57.0198097
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entropy: 194.7322393
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heat_capacity: 98.3013271
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energy: 61.7668562
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- temperature: 620.0000000
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free_energy: -58.9751472
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entropy: 196.3310509
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heat_capacity: 98.3479260
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energy: 62.7501044
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- temperature: 630.0000000
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free_energy: -60.9463479
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entropy: 197.9050086
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heat_capacity: 98.3923548
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energy: 63.7338075
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- temperature: 640.0000000
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free_energy: -62.9331670
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entropy: 199.4548621
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heat_capacity: 98.4347458
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energy: 64.7179447
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- temperature: 650.0000000
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free_energy: -64.9353672
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entropy: 200.9813281
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heat_capacity: 98.4752212
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energy: 65.7024961
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- temperature: 660.0000000
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free_energy: -66.9527179
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entropy: 202.4850925
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heat_capacity: 98.5138944
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energy: 66.6874431
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- temperature: 670.0000000
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free_energy: -68.9849956
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entropy: 203.9668117
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heat_capacity: 98.5508705
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energy: 67.6727683
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- temperature: 680.0000000
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free_energy: -71.0319828
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entropy: 205.4271146
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heat_capacity: 98.5862471
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energy: 68.6584552
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- temperature: 690.0000000
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free_energy: -73.0934685
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entropy: 206.8666039
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heat_capacity: 98.6201149
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energy: 69.6444882
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- temperature: 700.0000000
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free_energy: -75.1692474
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entropy: 208.2858573
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heat_capacity: 98.6525581
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energy: 70.6308527
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- temperature: 710.0000000
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free_energy: -77.2591200
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entropy: 209.6854294
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heat_capacity: 98.6836553
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energy: 71.6175349
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|
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- temperature: 720.0000000
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free_energy: -79.3628922
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entropy: 211.0658524
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heat_capacity: 98.7134799
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energy: 72.6045216
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|
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- temperature: 730.0000000
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free_energy: -81.4803749
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entropy: 212.4276375
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heat_capacity: 98.7421001
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energy: 73.5918005
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|
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- temperature: 740.0000000
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free_energy: -83.6113844
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entropy: 213.7712760
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heat_capacity: 98.7695798
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energy: 74.5793598
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|
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- temperature: 750.0000000
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free_energy: -85.7557416
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entropy: 215.0972400
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heat_capacity: 98.7959785
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energy: 75.5671884
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|
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- temperature: 760.0000000
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free_energy: -87.9132718
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entropy: 216.4059839
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heat_capacity: 98.8213522
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energy: 76.5552759
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- temperature: 770.0000000
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free_energy: -90.0838053
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entropy: 217.6979449
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heat_capacity: 98.8457530
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energy: 77.5436123
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|
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- temperature: 780.0000000
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free_energy: -92.2671762
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entropy: 218.9735437
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heat_capacity: 98.8692301
|
|
energy: 78.5321879
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|
|
- temperature: 790.0000000
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free_energy: -94.4632230
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|
entropy: 220.2331860
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|
heat_capacity: 98.8918292
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|
energy: 79.5209939
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|
|
- temperature: 800.0000000
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free_energy: -96.6717880
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entropy: 221.4772622
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heat_capacity: 98.9135937
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energy: 80.5100217
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|
|
|
- temperature: 810.0000000
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free_energy: -98.8927176
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|
entropy: 222.7061491
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|
heat_capacity: 98.9345639
|
|
energy: 81.4992632
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|
|
|
- temperature: 820.0000000
|
|
free_energy: -101.1258616
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entropy: 223.9202098
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|
heat_capacity: 98.9547780
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|
energy: 82.4887105
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|
|
|
- temperature: 830.0000000
|
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free_energy: -103.3710735
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entropy: 225.1197950
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heat_capacity: 98.9742718
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|
energy: 83.4783563
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|
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- temperature: 840.0000000
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free_energy: -105.6282104
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|
entropy: 226.3052429
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|
heat_capacity: 98.9930791
|
|
energy: 84.4681936
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|
|
- temperature: 850.0000000
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free_energy: -107.8971324
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entropy: 227.4768801
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heat_capacity: 99.0112317
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energy: 85.4582157
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|
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- temperature: 860.0000000
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free_energy: -110.1777030
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entropy: 228.6350223
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heat_capacity: 99.0287595
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energy: 86.4484162
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|
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- temperature: 870.0000000
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free_energy: -112.4697888
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entropy: 229.7799744
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heat_capacity: 99.0456909
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|
energy: 87.4387889
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|
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- temperature: 880.0000000
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free_energy: -114.7732595
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entropy: 230.9120314
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heat_capacity: 99.0620525
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energy: 88.4293281
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|
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- temperature: 890.0000000
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free_energy: -117.0879874
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entropy: 232.0314782
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heat_capacity: 99.0778697
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energy: 89.4200281
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|
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- temperature: 900.0000000
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free_energy: -119.4138479
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entropy: 233.1385908
|
|
heat_capacity: 99.0931662
|
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energy: 90.4108838
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|
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- temperature: 910.0000000
|
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free_energy: -121.7507190
|
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entropy: 234.2336361
|
|
heat_capacity: 99.1079646
|
|
energy: 91.4018898
|
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