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: 52.8987521
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high_T_entropy: 658.3276041
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 52.8987521
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entropy: 0.0000000
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heat_capacity: 0.0000000
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energy: 52.8987521
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- temperature: 10.0000000
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free_energy: 52.8986634
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entropy: 0.0385891
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heat_capacity: 0.1369888
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energy: 52.8990493
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- temperature: 20.0000000
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free_energy: 52.8961672
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entropy: 0.6787745
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heat_capacity: 2.8620267
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energy: 52.9097427
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- temperature: 30.0000000
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free_energy: 52.8786934
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entropy: 3.1676040
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heat_capacity: 10.5480629
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energy: 52.9737215
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- temperature: 40.0000000
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free_energy: 52.8266076
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entropy: 7.4997815
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heat_capacity: 20.0704803
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energy: 53.1265989
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- temperature: 50.0000000
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free_energy: 52.7249425
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entropy: 12.9654288
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heat_capacity: 29.0770084
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energy: 53.3732139
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- temperature: 60.0000000
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free_energy: 52.5655024
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entropy: 18.9786359
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heat_capacity: 36.9314051
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energy: 53.7042205
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- temperature: 70.0000000
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free_energy: 52.3447084
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entropy: 25.1959997
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heat_capacity: 43.7671880
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energy: 54.1084284
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- temperature: 80.0000000
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free_energy: 52.0614785
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entropy: 31.4477422
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heat_capacity: 49.9217090
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energy: 54.5772979
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- temperature: 90.0000000
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free_energy: 51.7158767
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entropy: 37.6641320
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heat_capacity: 55.7087159
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energy: 55.1056486
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- temperature: 100.0000000
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free_energy: 51.3083794
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entropy: 43.8261398
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heat_capacity: 61.3487419
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energy: 55.6909934
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- temperature: 110.0000000
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free_energy: 50.8395264
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entropy: 49.9366015
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heat_capacity: 66.9649054
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energy: 56.3325525
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- temperature: 120.0000000
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free_energy: 50.3097879
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entropy: 56.0048576
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heat_capacity: 72.6031702
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energy: 57.0303708
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- temperature: 130.0000000
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free_energy: 49.7195409
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entropy: 62.0394899
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heat_capacity: 78.2580938
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energy: 57.7846746
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- temperature: 140.0000000
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free_energy: 49.0690928
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entropy: 68.0455927
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heat_capacity: 83.8955627
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energy: 58.5954758
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- temperature: 150.0000000
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free_energy: 48.3587198
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entropy: 74.0243651
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heat_capacity: 89.4696338
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energy: 59.4623745
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- temperature: 160.0000000
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free_energy: 47.5887032
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entropy: 79.9737319
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heat_capacity: 94.9334671
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energy: 60.3845003
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- temperature: 170.0000000
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free_energy: 46.7593577
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entropy: 85.8892901
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heat_capacity: 100.2455104
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energy: 61.3605370
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- temperature: 180.0000000
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free_energy: 45.8710494
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entropy: 91.7652375
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heat_capacity: 105.3723358
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energy: 62.3887922
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- temperature: 190.0000000
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free_energy: 44.9242064
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entropy: 97.5951421
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heat_capacity: 110.2893510
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energy: 63.4672834
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- temperature: 200.0000000
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free_energy: 43.9193217
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entropy: 103.3725156
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heat_capacity: 114.9802985
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energy: 64.5938248
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- temperature: 210.0000000
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free_energy: 42.8569518
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entropy: 109.0912064
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heat_capacity: 119.4361630
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energy: 65.7661051
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- temperature: 220.0000000
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free_energy: 41.7377118
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entropy: 114.7456449
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heat_capacity: 123.6538729
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energy: 66.9817537
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- temperature: 230.0000000
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free_energy: 40.5622693
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entropy: 120.3309753
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heat_capacity: 127.6350174
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energy: 68.2383936
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- temperature: 240.0000000
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free_energy: 39.3313364
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entropy: 125.8431075
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heat_capacity: 131.3846897
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energy: 69.5336822
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- temperature: 250.0000000
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free_energy: 38.0456623
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entropy: 131.2787148
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heat_capacity: 134.9105028
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energy: 70.8653410
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- temperature: 260.0000000
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free_energy: 36.7060259
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entropy: 136.6351966
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heat_capacity: 138.2217853
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energy: 72.2311770
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- temperature: 270.0000000
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free_energy: 35.3132287
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entropy: 141.9106208
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heat_capacity: 141.3289431
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energy: 73.6290963
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- temperature: 280.0000000
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free_energy: 33.8680882
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entropy: 147.1036568
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heat_capacity: 144.2429671
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energy: 75.0571121
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- temperature: 290.0000000
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free_energy: 32.3714329
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entropy: 152.2135045
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heat_capacity: 146.9750619
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energy: 76.5133492
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- temperature: 300.0000000
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free_energy: 30.8240966
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entropy: 157.2398250
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heat_capacity: 149.5363733
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energy: 77.9960441
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- temperature: 310.0000000
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free_energy: 29.2269146
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entropy: 162.1826745
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heat_capacity: 151.9377933
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energy: 79.5035437
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- temperature: 320.0000000
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free_energy: 27.5807201
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entropy: 167.0424437
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heat_capacity: 154.1898266
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energy: 81.0343021
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- temperature: 330.0000000
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free_energy: 25.8863405
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entropy: 171.8198039
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heat_capacity: 156.3025032
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energy: 82.5868758
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- temperature: 340.0000000
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free_energy: 24.1445957
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entropy: 176.5156578
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heat_capacity: 158.2853265
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energy: 84.1599193
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- temperature: 350.0000000
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free_energy: 22.3562954
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entropy: 181.1310971
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heat_capacity: 160.1472468
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energy: 85.7521794
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- temperature: 360.0000000
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free_energy: 20.5222377
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entropy: 185.6673656
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heat_capacity: 161.8966544
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energy: 87.3624893
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- temperature: 370.0000000
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free_energy: 18.6432075
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entropy: 190.1258274
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heat_capacity: 163.5413861
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energy: 88.9897636
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- temperature: 380.0000000
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free_energy: 16.7199756
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entropy: 194.5079391
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heat_capacity: 165.0887405
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energy: 90.6329925
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- temperature: 390.0000000
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free_energy: 14.7532981
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entropy: 198.8152267
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heat_capacity: 166.5455006
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energy: 92.2912365
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- temperature: 400.0000000
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free_energy: 12.7439153
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entropy: 203.0492657
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heat_capacity: 167.9179595
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energy: 93.9636215
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- temperature: 410.0000000
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free_energy: 10.6925516
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entropy: 207.2116648
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heat_capacity: 169.2119483
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energy: 95.6493342
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- temperature: 420.0000000
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free_energy: 8.5999153
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entropy: 211.3040515
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heat_capacity: 170.4328651
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energy: 97.3476170
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- temperature: 430.0000000
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free_energy: 6.4666985
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entropy: 215.3280607
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heat_capacity: 171.5857045
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energy: 99.0577646
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- temperature: 440.0000000
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free_energy: 4.2935766
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entropy: 219.2853249
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heat_capacity: 172.6750853
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energy: 100.7791196
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- temperature: 450.0000000
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free_energy: 2.0812090
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entropy: 223.1774666
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heat_capacity: 173.7052787
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energy: 102.5110690
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- temperature: 460.0000000
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free_energy: -0.1697610
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entropy: 227.0060914
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heat_capacity: 174.6802336
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energy: 104.2530411
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- temperature: 470.0000000
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free_energy: -2.4587063
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entropy: 230.7727832
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heat_capacity: 175.6036019
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energy: 106.0045018
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- temperature: 480.0000000
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free_energy: -4.7850154
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entropy: 234.4790997
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heat_capacity: 176.4787613
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energy: 107.7649524
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- temperature: 490.0000000
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free_energy: -7.1480922
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entropy: 238.1265692
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heat_capacity: 177.3088368
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energy: 109.5339267
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- temperature: 500.0000000
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free_energy: -9.5473556
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entropy: 241.7166884
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heat_capacity: 178.0967209
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energy: 111.3109885
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- temperature: 510.0000000
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free_energy: -11.9822397
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entropy: 245.2509199
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heat_capacity: 178.8450921
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energy: 113.0957295
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- temperature: 520.0000000
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free_energy: -14.4521925
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entropy: 248.7306913
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heat_capacity: 179.5564319
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energy: 114.8877670
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- temperature: 530.0000000
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free_energy: -16.9566766
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entropy: 252.1573943
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heat_capacity: 180.2330406
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energy: 116.6867424
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- temperature: 540.0000000
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free_energy: -19.4951680
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entropy: 255.5323836
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heat_capacity: 180.8770517
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energy: 118.4923191
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- temperature: 550.0000000
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free_energy: -22.0671563
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entropy: 258.8569775
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heat_capacity: 181.4904455
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energy: 120.3041814
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- temperature: 560.0000000
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free_energy: -24.6721439
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entropy: 262.1324571
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heat_capacity: 182.0750608
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energy: 122.1220321
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- temperature: 570.0000000
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free_energy: -27.3096459
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entropy: 265.3600671
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heat_capacity: 182.6326067
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energy: 123.9455924
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- temperature: 580.0000000
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free_energy: -29.9791897
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entropy: 268.5410156
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heat_capacity: 183.1646725
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energy: 125.7745993
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- temperature: 590.0000000
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free_energy: -32.6803146
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entropy: 271.6764752
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heat_capacity: 183.6727369
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energy: 127.6088058
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- temperature: 600.0000000
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free_energy: -35.4125713
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entropy: 274.7675834
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heat_capacity: 184.1581772
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energy: 129.4479787
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- temperature: 610.0000000
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free_energy: -38.1755221
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entropy: 277.8154431
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heat_capacity: 184.6222767
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energy: 131.2918982
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- temperature: 620.0000000
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free_energy: -40.9687396
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entropy: 280.8211237
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heat_capacity: 185.0662321
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energy: 133.1403571
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- temperature: 630.0000000
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free_energy: -43.7918074
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entropy: 283.7856617
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heat_capacity: 185.4911602
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energy: 134.9931595
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- temperature: 640.0000000
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free_energy: -46.6443191
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entropy: 286.7100616
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heat_capacity: 185.8981040
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energy: 136.8501203
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- temperature: 650.0000000
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free_energy: -49.5258781
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entropy: 289.5952968
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heat_capacity: 186.2880378
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energy: 138.7110648
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- temperature: 660.0000000
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free_energy: -52.4360976
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entropy: 292.4423107
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heat_capacity: 186.6618731
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energy: 140.5758274
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- temperature: 670.0000000
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free_energy: -55.3745999
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entropy: 295.2520171
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heat_capacity: 187.0204627
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energy: 142.4442515
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- temperature: 680.0000000
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free_energy: -58.3410165
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entropy: 298.0253016
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heat_capacity: 187.3646051
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energy: 144.3161885
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- temperature: 690.0000000
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free_energy: -61.3349874
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entropy: 300.7630223
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heat_capacity: 187.6950487
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energy: 146.1914979
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- temperature: 700.0000000
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free_energy: -64.3561612
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entropy: 303.4660106
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heat_capacity: 188.0124951
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energy: 148.0700462
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- temperature: 710.0000000
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free_energy: -67.4041946
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entropy: 306.1350722
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heat_capacity: 188.3176028
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energy: 149.9517067
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|
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- temperature: 720.0000000
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free_energy: -70.4787522
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entropy: 308.7709880
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heat_capacity: 188.6109900
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energy: 151.8363592
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- temperature: 730.0000000
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free_energy: -73.5795064
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entropy: 311.3745147
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heat_capacity: 188.8932375
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energy: 153.7238894
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- temperature: 740.0000000
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free_energy: -76.7061369
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entropy: 313.9463859
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heat_capacity: 189.1648914
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energy: 155.6141886
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|
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- temperature: 750.0000000
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free_energy: -79.8583309
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entropy: 316.4873127
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heat_capacity: 189.4264653
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energy: 157.5071536
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|
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- temperature: 760.0000000
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free_energy: -83.0357823
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entropy: 318.9979846
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heat_capacity: 189.6784429
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energy: 159.4026860
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- temperature: 770.0000000
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free_energy: -86.2381920
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entropy: 321.4790701
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heat_capacity: 189.9212796
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energy: 161.3006920
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|
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- temperature: 780.0000000
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free_energy: -89.4652673
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entropy: 323.9312177
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heat_capacity: 190.1554048
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energy: 163.2010825
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|
|
- temperature: 790.0000000
|
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free_energy: -92.7167220
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entropy: 326.3550562
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|
heat_capacity: 190.3812233
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|
energy: 165.1037724
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|
|
- temperature: 800.0000000
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free_energy: -95.9922761
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entropy: 328.7511958
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heat_capacity: 190.5991170
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|
energy: 167.0086806
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|
|
- temperature: 810.0000000
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free_energy: -99.2916556
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entropy: 331.1202285
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|
heat_capacity: 190.8094467
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|
energy: 168.9157295
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|
|
|
- temperature: 820.0000000
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free_energy: -102.6145922
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entropy: 333.4627288
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|
heat_capacity: 191.0125532
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|
energy: 170.8248454
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|
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- temperature: 830.0000000
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free_energy: -105.9608236
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entropy: 335.7792544
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|
heat_capacity: 191.2087584
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|
energy: 172.7359576
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|
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- temperature: 840.0000000
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free_energy: -109.3300925
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entropy: 338.0703466
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|
heat_capacity: 191.3983671
|
|
energy: 174.6489986
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|
|
- temperature: 850.0000000
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free_energy: -112.7221475
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entropy: 340.3365310
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heat_capacity: 191.5816674
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energy: 176.5639039
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- temperature: 860.0000000
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free_energy: -116.1367418
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entropy: 342.5783182
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heat_capacity: 191.7589323
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energy: 178.4806118
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|
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- temperature: 870.0000000
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free_energy: -119.5736342
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entropy: 344.7962040
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heat_capacity: 191.9304203
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energy: 180.3990633
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|
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- temperature: 880.0000000
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free_energy: -123.0325878
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entropy: 346.9906701
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heat_capacity: 192.0963764
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energy: 182.3192018
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- temperature: 890.0000000
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free_energy: -126.5133711
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entropy: 349.1621845
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heat_capacity: 192.2570330
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energy: 184.2409732
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|
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- temperature: 900.0000000
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free_energy: -130.0157566
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entropy: 351.3112023
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heat_capacity: 192.4126105
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energy: 186.1643255
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|
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- temperature: 910.0000000
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free_energy: -133.5395216
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entropy: 353.4381657
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|
heat_capacity: 192.5633182
|
|
energy: 188.0892092
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|
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- temperature: 920.0000000
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free_energy: -137.0844478
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energy: 380.3019489
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entropy: 497.6115213
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heat_capacity: 197.9028633
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energy: 382.2808912
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entropy: 498.6504287
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heat_capacity: 197.9199044
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entropy: 499.6839992
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energy: 388.2187381
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