mirror of https://github.com/phonopy/phonopy.git
5019 lines
130 KiB
Plaintext
5019 lines
130 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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zero_point_energy: 14.8245800
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high_T_entropy: 371.2505887
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 14.8245800
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entropy: 0.0000000
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heat_capacity: 0.0000000
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- temperature: 2.0000000
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free_energy: 14.8245799
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entropy: 0.0002518
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heat_capacity: 0.0008416
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- temperature: 4.0000000
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free_energy: 14.8245779
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entropy: 0.0022119
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heat_capacity: 0.0067222
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- temperature: 6.0000000
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free_energy: 14.8245688
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entropy: 0.0075328
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heat_capacity: 0.0226799
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- temperature: 8.0000000
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free_energy: 14.8245444
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entropy: 0.0178924
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heat_capacity: 0.0537646
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- temperature: 10.0000000
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free_energy: 14.8244928
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entropy: 0.0349851
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heat_capacity: 0.1051693
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- temperature: 12.0000000
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free_energy: 14.8243988
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entropy: 0.0605545
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heat_capacity: 0.1824745
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- temperature: 14.0000000
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free_energy: 14.8242437
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entropy: 0.0964551
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heat_capacity: 0.2921088
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- temperature: 16.0000000
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free_energy: 14.8240047
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entropy: 0.1447443
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heat_capacity: 0.4419221
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- temperature: 18.0000000
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free_energy: 14.8236549
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entropy: 0.2077776
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heat_capacity: 0.6414932
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- temperature: 20.0000000
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free_energy: 14.8231620
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entropy: 0.2882554
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heat_capacity: 0.9018236
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- temperature: 22.0000000
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free_energy: 14.8224882
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entropy: 0.3891883
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heat_capacity: 1.2344292
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- temperature: 24.0000000
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free_energy: 14.8215895
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entropy: 0.5137834
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heat_capacity: 1.6501472
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- temperature: 26.0000000
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free_energy: 14.8204152
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entropy: 0.6652810
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heat_capacity: 2.1580329
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- temperature: 28.0000000
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free_energy: 14.8189083
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entropy: 0.8467826
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heat_capacity: 2.7645915
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- temperature: 30.0000000
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free_energy: 14.8170061
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entropy: 1.0610978
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heat_capacity: 3.4734232
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- temperature: 32.0000000
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free_energy: 14.8146405
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entropy: 1.3106312
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heat_capacity: 4.2852356
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- temperature: 34.0000000
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free_energy: 14.8117388
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entropy: 1.5973120
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heat_capacity: 5.1981175
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- temperature: 36.0000000
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free_energy: 14.8082255
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entropy: 1.9225645
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heat_capacity: 6.2079618
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- temperature: 38.0000000
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free_energy: 14.8040222
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entropy: 2.2873115
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heat_capacity: 7.3089435
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- temperature: 40.0000000
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free_energy: 14.7990496
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entropy: 2.6920010
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heat_capacity: 8.4939903
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- temperature: 42.0000000
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free_energy: 14.7932276
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entropy: 3.1366486
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heat_capacity: 9.7552063
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- temperature: 44.0000000
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free_energy: 14.7864766
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entropy: 3.6208880
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heat_capacity: 11.0842309
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- temperature: 46.0000000
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free_energy: 14.7787181
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entropy: 4.1440254
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heat_capacity: 12.4725317
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- temperature: 48.0000000
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free_energy: 14.7698752
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entropy: 4.7050928
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heat_capacity: 13.9116315
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- temperature: 50.0000000
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free_energy: 14.7598732
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entropy: 5.3028984
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heat_capacity: 15.3932800
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- temperature: 52.0000000
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free_energy: 14.7486400
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entropy: 5.9360738
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heat_capacity: 16.9095778
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- temperature: 54.0000000
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free_energy: 14.7361064
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entropy: 6.6031152
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heat_capacity: 18.4530623
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- temperature: 56.0000000
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free_energy: 14.7222061
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entropy: 7.3024201
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heat_capacity: 20.0167619
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- temperature: 58.0000000
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free_energy: 14.7068763
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entropy: 8.0323192
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heat_capacity: 21.5942278
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- temperature: 60.0000000
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free_energy: 14.6900575
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entropy: 8.7911032
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heat_capacity: 23.1795464
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- temperature: 62.0000000
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free_energy: 14.6716938
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entropy: 9.5770460
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heat_capacity: 24.7673388
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- temperature: 64.0000000
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free_energy: 14.6517324
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entropy: 10.3884233
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heat_capacity: 26.3527491
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- temperature: 66.0000000
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free_energy: 14.6301243
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entropy: 11.2235282
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heat_capacity: 27.9314264
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- temperature: 68.0000000
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free_energy: 14.6068236
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entropy: 12.0806843
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heat_capacity: 29.4995015
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- temperature: 70.0000000
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free_energy: 14.5817879
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entropy: 12.9582551
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heat_capacity: 31.0535592
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- temperature: 72.0000000
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free_energy: 14.5549780
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entropy: 13.8546526
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heat_capacity: 32.5906100
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- temperature: 74.0000000
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free_energy: 14.5263578
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entropy: 14.7683427
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heat_capacity: 34.1080599
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- temperature: 76.0000000
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free_energy: 14.4958941
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entropy: 15.6978498
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heat_capacity: 35.6036799
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- temperature: 78.0000000
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free_energy: 14.4635568
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entropy: 16.6417597
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heat_capacity: 37.0755765
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- temperature: 80.0000000
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free_energy: 14.4293184
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entropy: 17.5987218
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heat_capacity: 38.5221623
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- temperature: 82.0000000
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free_energy: 14.3931540
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entropy: 18.5674498
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heat_capacity: 39.9421283
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- temperature: 84.0000000
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free_energy: 14.3550415
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entropy: 19.5467218
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heat_capacity: 41.3344168
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- temperature: 86.0000000
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free_energy: 14.3149609
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entropy: 20.5353801
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heat_capacity: 42.6981972
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- temperature: 88.0000000
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free_energy: 14.2728945
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entropy: 21.5323300
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heat_capacity: 44.0328413
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- temperature: 90.0000000
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free_energy: 14.2288267
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entropy: 22.5365387
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heat_capacity: 45.3379023
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- temperature: 92.0000000
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free_energy: 14.1827441
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entropy: 23.5470334
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heat_capacity: 46.6130942
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- temperature: 94.0000000
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free_energy: 14.1346350
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entropy: 24.5628996
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heat_capacity: 47.8582729
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- temperature: 96.0000000
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free_energy: 14.0844895
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entropy: 25.5832786
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heat_capacity: 49.0734193
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- temperature: 98.0000000
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free_energy: 14.0322994
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entropy: 26.6073659
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heat_capacity: 50.2586236
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- temperature: 100.0000000
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free_energy: 13.9780581
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entropy: 27.6344084
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heat_capacity: 51.4140711
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- temperature: 102.0000000
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free_energy: 13.9217603
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entropy: 28.6637021
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heat_capacity: 52.5400289
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- temperature: 104.0000000
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free_energy: 13.8634022
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entropy: 29.6945903
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heat_capacity: 53.6368350
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- temperature: 106.0000000
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free_energy: 13.8029813
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entropy: 30.7264604
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heat_capacity: 54.7048869
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- temperature: 108.0000000
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free_energy: 13.7404961
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entropy: 31.7587424
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heat_capacity: 55.7446331
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- temperature: 110.0000000
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free_energy: 13.6759464
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entropy: 32.7909062
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heat_capacity: 56.7565638
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- temperature: 112.0000000
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free_energy: 13.6093329
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entropy: 33.8224594
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heat_capacity: 57.7412041
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- temperature: 114.0000000
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free_energy: 13.5406573
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entropy: 34.8529456
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heat_capacity: 58.6991067
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- temperature: 116.0000000
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free_energy: 13.4699221
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entropy: 35.8819416
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heat_capacity: 59.6308465
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- temperature: 118.0000000
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free_energy: 13.3971308
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entropy: 36.9090563
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heat_capacity: 60.5370151
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- temperature: 120.0000000
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free_energy: 13.3222874
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entropy: 37.9339281
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heat_capacity: 61.4182164
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- temperature: 122.0000000
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free_energy: 13.2453968
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entropy: 38.9562235
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heat_capacity: 62.2750622
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- temperature: 124.0000000
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free_energy: 13.1664644
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entropy: 39.9756352
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heat_capacity: 63.1081690
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- temperature: 126.0000000
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free_energy: 13.0854963
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entropy: 40.9918806
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heat_capacity: 63.9181549
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- temperature: 128.0000000
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free_energy: 13.0024992
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entropy: 42.0047002
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heat_capacity: 64.7056368
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- temperature: 130.0000000
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free_energy: 12.9174800
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entropy: 43.0138559
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heat_capacity: 65.4712282
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- temperature: 132.0000000
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free_energy: 12.8304463
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entropy: 44.0191302
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heat_capacity: 66.2155372
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- temperature: 134.0000000
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free_energy: 12.7414062
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entropy: 45.0203241
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heat_capacity: 66.9391650
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- temperature: 136.0000000
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free_energy: 12.6503679
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entropy: 46.0172567
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heat_capacity: 67.6427043
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- temperature: 138.0000000
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free_energy: 12.5573401
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entropy: 47.0097632
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heat_capacity: 68.3267380
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- temperature: 140.0000000
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free_energy: 12.4623319
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entropy: 47.9976946
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heat_capacity: 68.9918387
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- temperature: 142.0000000
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free_energy: 12.3653525
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entropy: 48.9809160
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heat_capacity: 69.6385674
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- temperature: 144.0000000
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free_energy: 12.2664114
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entropy: 49.9593060
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heat_capacity: 70.2674732
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- temperature: 146.0000000
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free_energy: 12.1655185
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entropy: 50.9327559
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heat_capacity: 70.8790928
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- temperature: 148.0000000
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free_energy: 12.0626838
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entropy: 51.9011685
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heat_capacity: 71.4739498
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- temperature: 150.0000000
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free_energy: 11.9579173
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entropy: 52.8644573
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heat_capacity: 72.0525548
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- temperature: 152.0000000
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free_energy: 11.8512294
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entropy: 53.8225461
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heat_capacity: 72.6154051
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- temperature: 154.0000000
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free_energy: 11.7426306
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entropy: 54.7753682
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heat_capacity: 73.1629845
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- temperature: 156.0000000
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free_energy: 11.6321315
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entropy: 55.7228654
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heat_capacity: 73.6957634
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- temperature: 158.0000000
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free_energy: 11.5197427
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entropy: 56.6649878
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heat_capacity: 74.2141990
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- temperature: 160.0000000
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free_energy: 11.4054751
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entropy: 57.6016930
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heat_capacity: 74.7187349
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- temperature: 162.0000000
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free_energy: 11.2893396
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entropy: 58.5329455
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heat_capacity: 75.2098017
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- temperature: 164.0000000
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free_energy: 11.1713470
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entropy: 59.4587165
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heat_capacity: 75.6878172
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- temperature: 166.0000000
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free_energy: 11.0515084
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entropy: 60.3789832
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heat_capacity: 76.1531860
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- temperature: 168.0000000
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free_energy: 10.9298348
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entropy: 61.2937282
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heat_capacity: 76.6063004
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- temperature: 170.0000000
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free_energy: 10.8063372
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entropy: 62.2029395
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heat_capacity: 77.0475403
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- temperature: 172.0000000
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free_energy: 10.6810267
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entropy: 63.1066098
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heat_capacity: 77.4772736
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- temperature: 174.0000000
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free_energy: 10.5539144
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entropy: 64.0047363
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heat_capacity: 77.8958564
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- temperature: 176.0000000
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free_energy: 10.4250115
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entropy: 64.8973202
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heat_capacity: 78.3036332
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- temperature: 178.0000000
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free_energy: 10.2943288
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entropy: 65.7843666
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heat_capacity: 78.7009375
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- temperature: 180.0000000
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free_energy: 10.1618777
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entropy: 66.6658840
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heat_capacity: 79.0880916
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- temperature: 182.0000000
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free_energy: 10.0276690
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entropy: 67.5418842
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heat_capacity: 79.4654076
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|
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- temperature: 184.0000000
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free_energy: 9.8917138
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entropy: 68.4123819
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heat_capacity: 79.8331868
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|
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- temperature: 186.0000000
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free_energy: 9.7540231
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entropy: 69.2773945
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heat_capacity: 80.1917210
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|
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- temperature: 188.0000000
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free_energy: 9.6146079
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entropy: 70.1369421
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heat_capacity: 80.5412919
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- temperature: 190.0000000
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free_energy: 9.4734790
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entropy: 70.9910468
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heat_capacity: 80.8821722
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|
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- temperature: 192.0000000
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free_energy: 9.3306473
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entropy: 71.8397331
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heat_capacity: 81.2146250
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|
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- temperature: 194.0000000
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free_energy: 9.1861236
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entropy: 72.6830272
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heat_capacity: 81.5389051
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|
|
- temperature: 196.0000000
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free_energy: 9.0399188
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entropy: 73.5209573
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heat_capacity: 81.8552584
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|
|
|
- temperature: 198.0000000
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free_energy: 8.8920434
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entropy: 74.3535528
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heat_capacity: 82.1639228
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|
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- temperature: 200.0000000
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free_energy: 8.7425081
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entropy: 75.1808451
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|
heat_capacity: 82.4651279
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|
|
|
- temperature: 202.0000000
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free_energy: 8.5913235
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entropy: 76.0028664
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|
heat_capacity: 82.7590960
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|
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- temperature: 204.0000000
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free_energy: 8.4385001
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|
entropy: 76.8196505
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|
heat_capacity: 83.0460417
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|
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- temperature: 206.0000000
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free_energy: 8.2840484
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entropy: 77.6312319
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heat_capacity: 83.3261724
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|
|
- temperature: 208.0000000
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free_energy: 8.1279786
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entropy: 78.4376464
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heat_capacity: 83.5996886
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|
|
- temperature: 210.0000000
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free_energy: 7.9703012
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entropy: 79.2389305
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heat_capacity: 83.8667842
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|
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- temperature: 212.0000000
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free_energy: 7.8110263
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entropy: 80.0351215
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heat_capacity: 84.1276465
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|
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- temperature: 214.0000000
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free_energy: 7.6501641
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entropy: 80.8262574
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|
heat_capacity: 84.3824566
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|
|
|
- temperature: 216.0000000
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free_energy: 7.4877246
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entropy: 81.6123767
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heat_capacity: 84.6313895
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|
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- temperature: 218.0000000
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free_energy: 7.3237179
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entropy: 82.3935184
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heat_capacity: 84.8746145
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|
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- temperature: 220.0000000
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free_energy: 7.1581538
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entropy: 83.1697223
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heat_capacity: 85.1122951
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|
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- temperature: 222.0000000
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free_energy: 6.9910423
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entropy: 83.9410281
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|
heat_capacity: 85.3445897
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|
|
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- temperature: 224.0000000
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free_energy: 6.8223930
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entropy: 84.7074761
|
|
heat_capacity: 85.5716512
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|
|
|
- temperature: 226.0000000
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free_energy: 6.6522156
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entropy: 85.4691068
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