2012-12-11 16:15:20 +08:00
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# 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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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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thermal_properties:
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- temperature: 0.0000000
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2017-03-16 07:42:58 +08:00
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free_energy: 52.8987521
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2012-12-11 16:15:20 +08:00
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entropy: 0.0000000
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heat_capacity: 0.0000000
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2017-03-16 07:42:58 +08:00
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energy: 52.8987521
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2012-12-11 16:15:20 +08:00
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- temperature: 10.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 20.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 30.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 40.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 50.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 60.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 70.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 80.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 90.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 100.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 110.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 120.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 130.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 140.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 150.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 160.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 170.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 180.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 190.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 200.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 210.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 220.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 230.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 240.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 250.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 260.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 270.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 280.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 290.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 300.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 310.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 320.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 330.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 340.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 350.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 360.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 370.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 380.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 390.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 400.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 410.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 420.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 430.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 440.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 450.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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- temperature: 460.0000000
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2017-03-16 07:42:58 +08:00
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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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2012-12-11 16:15:20 +08:00
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2017-03-16 07:42:58 +08:00
|
|
|
energy: 384.2600053
|
2012-12-11 16:15:20 +08:00
|
|
|
|
|
|
|
|
- temperature: 1920.0000000
|
2017-03-16 07:42:58 +08:00
|
|
|
free_energy: -573.1539900
|
|
|
|
|
entropy: 499.6839992
|
2012-12-11 16:15:20 +08:00
|
|
|
heat_capacity: 197.9366827
|
2017-03-16 07:42:58 +08:00
|
|
|
energy: 386.2392884
|
2012-12-11 16:15:20 +08:00
|
|
|
|
|
|
|
|
- temperature: 1930.0000000
|
2017-03-16 07:42:58 +08:00
|
|
|
free_energy: -578.1559758
|
|
|
|
|
entropy: 500.7122870
|
2012-12-11 16:15:20 +08:00
|
|
|
heat_capacity: 197.9532035
|
2017-03-16 07:42:58 +08:00
|
|
|
energy: 388.2187381
|
2012-12-11 16:15:20 +08:00
|
|
|
|
|
|
|
|
- temperature: 1940.0000000
|
2017-03-16 07:42:58 +08:00
|
|
|
free_energy: -583.1682183
|
|
|
|
|
entropy: 501.7353454
|
|
|
|
|
heat_capacity: 197.9694721
|
|
|
|
|
energy: 390.1983516
|
2012-12-11 16:15:20 +08:00
|
|
|
|
|
|
|
|
- temperature: 1950.0000000
|
2017-03-16 07:42:58 +08:00
|
|
|
free_energy: -588.1906655
|
|
|
|
|
entropy: 502.7532268
|
|
|
|
|
heat_capacity: 197.9854935
|
|
|
|
|
energy: 392.1781267
|
2012-12-11 16:15:20 +08:00
|
|
|
|
|
|
|
|
- temperature: 1960.0000000
|
2017-03-16 07:42:58 +08:00
|
|
|
free_energy: -593.2232658
|
|
|
|
|
entropy: 503.7659829
|
2012-12-11 16:15:20 +08:00
|
|
|
heat_capacity: 198.0012727
|
2017-03-16 07:42:58 +08:00
|
|
|
energy: 394.1580607
|
2012-12-11 16:15:20 +08:00
|
|
|
|
|
|
|
|
- temperature: 1970.0000000
|
2017-03-16 07:42:58 +08:00
|
|
|
free_energy: -598.2659682
|
|
|
|
|
entropy: 504.7736648
|
2012-12-11 16:15:20 +08:00
|
|
|
heat_capacity: 198.0168146
|
2017-03-16 07:42:58 +08:00
|
|
|
energy: 396.1381513
|
2012-12-11 16:15:20 +08:00
|
|
|
|
|
|
|
|
- temperature: 1980.0000000
|
2017-03-16 07:42:58 +08:00
|
|
|
free_energy: -603.3187223
|
|
|
|
|
entropy: 505.7763225
|
|
|
|
|
heat_capacity: 198.0321239
|
|
|
|
|
energy: 398.1183962
|
2012-12-11 16:15:20 +08:00
|
|
|
|
|
|
|
|
- temperature: 1990.0000000
|
2017-03-16 07:42:58 +08:00
|
|
|
free_energy: -608.3814781
|
|
|
|
|
entropy: 506.7740056
|
|
|
|
|
heat_capacity: 198.0472052
|
|
|
|
|
energy: 400.0987931
|
2012-12-11 16:15:20 +08:00
|
|
|
|
|
|
|
|
- temperature: 2000.0000000
|
2017-03-16 07:42:58 +08:00
|
|
|
free_energy: -613.4541860
|
|
|
|
|
entropy: 507.7667628
|
2012-12-11 16:15:20 +08:00
|
|
|
heat_capacity: 198.0620629
|
2017-03-16 07:42:58 +08:00
|
|
|
energy: 402.0793396
|
|
|
|
|
|
|
|
|
|
- temperature: 2010.0000000
|
|
|
|
|
free_energy: -618.5367971
|
|
|
|
|
entropy: 508.7546421
|
|
|
|
|
heat_capacity: 198.0767015
|
|
|
|
|
energy: 404.0600336
|
|
|
|
|
|
|
|
|
|
- temperature: 2020.0000000
|
|
|
|
|
free_energy: -623.6292628
|
|
|
|
|
entropy: 509.7376909
|
|
|
|
|
heat_capacity: 198.0911253
|
|
|
|
|
energy: 406.0408729
|
|
|
|
|
|
|
|
|
|
- temperature: 2030.0000000
|
|
|
|
|
free_energy: -628.7315350
|
|
|
|
|
entropy: 510.7159558
|
|
|
|
|
heat_capacity: 198.1053384
|
|
|
|
|
energy: 408.0218554
|
|
|
|
|
|
|
|
|
|
- temperature: 2040.0000000
|
|
|
|
|
free_energy: -633.8435661
|
|
|
|
|
entropy: 511.6894829
|
|
|
|
|
heat_capacity: 198.1193449
|
|
|
|
|
energy: 410.0029790
|
|
|
|
|
|
|
|
|
|
- temperature: 2050.0000000
|
|
|
|
|
free_energy: -638.9653090
|
|
|
|
|
entropy: 512.6583174
|
|
|
|
|
heat_capacity: 198.1331488
|
|
|
|
|
energy: 411.9842416
|
|
|
|
|
|
|
|
|
|
- temperature: 2060.0000000
|
|
|
|
|
free_energy: -644.0967170
|
|
|
|
|
entropy: 513.6225040
|
|
|
|
|
heat_capacity: 198.1467539
|
|
|
|
|
energy: 413.9656413
|
|
|
|
|
|
|
|
|
|
- temperature: 2070.0000000
|
|
|
|
|
free_energy: -649.2377437
|
|
|
|
|
entropy: 514.5820868
|
|
|
|
|
heat_capacity: 198.1601641
|
|
|
|
|
energy: 415.9471760
|
|
|
|
|
|
|
|
|
|
- temperature: 2080.0000000
|
|
|
|
|
free_energy: -654.3883435
|
|
|
|
|
entropy: 515.5371093
|
|
|
|
|
heat_capacity: 198.1733830
|
|
|
|
|
energy: 417.9288439
|
|
|
|
|
|
|
|
|
|
- temperature: 2090.0000000
|
|
|
|
|
free_energy: -659.5484709
|
|
|
|
|
entropy: 516.4876143
|
|
|
|
|
heat_capacity: 198.1864143
|
|
|
|
|
energy: 419.9106431
|
|
|
|
|
|
|
|
|
|
- temperature: 2100.0000000
|
|
|
|
|
free_energy: -664.7180809
|
|
|
|
|
entropy: 517.4336440
|
|
|
|
|
heat_capacity: 198.1992614
|
|
|
|
|
energy: 421.8925716
|
