mirror of https://github.com/phonopy/phonopy.git
5018 lines
130 KiB
Plaintext
5018 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: 16.7316974
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high_T_entropy: 358.9206036
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thermal_properties:
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- temperature: 0.0000000
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free_energy: 16.7316974
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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: 16.7316973
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entropy: 0.0001424
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heat_capacity: 0.0005154
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- temperature: 4.0000000
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free_energy: 16.7316961
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entropy: 0.0013486
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heat_capacity: 0.0041409
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- temperature: 6.0000000
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free_energy: 16.7316906
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entropy: 0.0046325
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heat_capacity: 0.0140175
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- temperature: 8.0000000
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free_energy: 16.7316755
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entropy: 0.0110479
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heat_capacity: 0.0333499
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- temperature: 10.0000000
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free_energy: 16.7316436
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entropy: 0.0216716
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heat_capacity: 0.0654768
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- temperature: 12.0000000
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free_energy: 16.7315853
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entropy: 0.0376186
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heat_capacity: 0.1139652
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- temperature: 14.0000000
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free_energy: 16.7314888
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entropy: 0.0600660
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heat_capacity: 0.1827884
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- temperature: 16.0000000
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free_energy: 16.7313398
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entropy: 0.0902914
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heat_capacity: 0.2766037
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- temperature: 18.0000000
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free_energy: 16.7311215
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entropy: 0.1297241
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heat_capacity: 0.4010514
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- temperature: 20.0000000
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free_energy: 16.7308137
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entropy: 0.1799945
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heat_capacity: 0.5628913
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- temperature: 22.0000000
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free_energy: 16.7303930
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entropy: 0.2429587
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heat_capacity: 0.7698318
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- temperature: 24.0000000
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free_energy: 16.7298320
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entropy: 0.3206840
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heat_capacity: 1.0300557
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- temperature: 26.0000000
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free_energy: 16.7290990
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entropy: 0.4153943
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heat_capacity: 1.3515745
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- temperature: 28.0000000
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free_energy: 16.7281576
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entropy: 0.5293869
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heat_capacity: 1.7415769
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- temperature: 30.0000000
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free_energy: 16.7269670
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entropy: 0.6649357
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heat_capacity: 2.2059051
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- temperature: 32.0000000
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free_energy: 16.7254820
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entropy: 0.8241992
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heat_capacity: 2.7487215
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- temperature: 34.0000000
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free_energy: 16.7236531
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entropy: 1.0091414
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heat_capacity: 3.3723741
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- temperature: 36.0000000
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free_energy: 16.7214272
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entropy: 1.2214724
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heat_capacity: 4.0774280
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- temperature: 38.0000000
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free_energy: 16.7187480
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entropy: 1.4626108
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heat_capacity: 4.8628173
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- temperature: 40.0000000
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free_energy: 16.7155568
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entropy: 1.7336651
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heat_capacity: 5.7260677
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- temperature: 42.0000000
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free_energy: 16.7117929
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entropy: 2.0354317
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heat_capacity: 6.6635520
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- temperature: 44.0000000
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free_energy: 16.7073943
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entropy: 2.3684054
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heat_capacity: 7.6707482
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- temperature: 46.0000000
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free_energy: 16.7022983
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entropy: 2.7327985
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heat_capacity: 8.7424815
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- temperature: 48.0000000
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free_energy: 16.6964422
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entropy: 3.1285660
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heat_capacity: 9.8731401
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- temperature: 50.0000000
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free_energy: 16.6897633
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entropy: 3.5554334
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heat_capacity: 11.0568593
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- temperature: 52.0000000
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free_energy: 16.6822000
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entropy: 4.0129261
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heat_capacity: 12.2876746
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- temperature: 54.0000000
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free_energy: 16.6736916
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entropy: 4.5003981
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heat_capacity: 13.5596452
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- temperature: 56.0000000
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free_energy: 16.6641789
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entropy: 5.0170597
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heat_capacity: 14.8669502
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- temperature: 58.0000000
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free_energy: 16.6536045
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entropy: 5.5620033
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heat_capacity: 16.2039629
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- temperature: 60.0000000
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free_energy: 16.6419127
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entropy: 6.1342269
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heat_capacity: 17.5653047
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- temperature: 62.0000000
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free_energy: 16.6290501
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entropy: 6.7326550
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heat_capacity: 18.9458838
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- temperature: 64.0000000
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free_energy: 16.6149654
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entropy: 7.3561580
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heat_capacity: 20.3409201
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- temperature: 66.0000000
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free_energy: 16.5996096
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entropy: 8.0035685
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heat_capacity: 21.7459599
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- temperature: 68.0000000
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free_energy: 16.5829360
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entropy: 8.6736954
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heat_capacity: 23.1568824
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- temperature: 70.0000000
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free_energy: 16.5649004
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entropy: 9.3653366
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heat_capacity: 24.5698993
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- temperature: 72.0000000
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free_energy: 16.5454611
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entropy: 10.0772896
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heat_capacity: 25.9815492
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- temperature: 74.0000000
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free_energy: 16.5245785
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entropy: 10.8083602
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heat_capacity: 27.3886889
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- temperature: 76.0000000
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free_energy: 16.5022157
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entropy: 11.5573698
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heat_capacity: 28.7884810
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- temperature: 78.0000000
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free_energy: 16.4783379
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entropy: 12.3231621
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heat_capacity: 30.1783798
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- temperature: 80.0000000
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free_energy: 16.4529126
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entropy: 13.1046074
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heat_capacity: 31.5561160
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- temperature: 82.0000000
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free_energy: 16.4259097
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entropy: 13.9006071
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heat_capacity: 32.9196804
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- temperature: 84.0000000
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free_energy: 16.3973012
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entropy: 14.7100965
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heat_capacity: 34.2673069
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- temperature: 86.0000000
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free_energy: 16.3670610
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entropy: 15.5320471
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heat_capacity: 35.5974559
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- temperature: 88.0000000
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free_energy: 16.3351654
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entropy: 16.3654684
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heat_capacity: 36.9087978
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- temperature: 90.0000000
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free_energy: 16.3015922
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entropy: 17.2094092
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heat_capacity: 38.2001962
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- temperature: 92.0000000
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free_energy: 16.2663213
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entropy: 18.0629577
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heat_capacity: 39.4706927
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- temperature: 94.0000000
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free_energy: 16.2293345
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entropy: 18.9252424
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heat_capacity: 40.7194915
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- temperature: 96.0000000
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free_energy: 16.1906151
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entropy: 19.7954314
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heat_capacity: 41.9459451
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- temperature: 98.0000000
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free_energy: 16.1501480
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entropy: 20.6727325
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heat_capacity: 43.1495406
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- temperature: 100.0000000
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free_energy: 16.1079199
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entropy: 21.5563924
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heat_capacity: 44.3298870
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- temperature: 102.0000000
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free_energy: 16.0639187
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entropy: 22.4456958
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heat_capacity: 45.4867031
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- temperature: 104.0000000
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free_energy: 16.0181338
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entropy: 23.3399648
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heat_capacity: 46.6198063
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- temperature: 106.0000000
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free_energy: 15.9705560
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entropy: 24.2385573
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heat_capacity: 47.7291024
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- temperature: 108.0000000
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free_energy: 15.9211771
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entropy: 25.1408664
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heat_capacity: 48.8145758
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- temperature: 110.0000000
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free_energy: 15.8699904
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entropy: 26.0463190
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heat_capacity: 49.8762805
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- temperature: 112.0000000
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free_energy: 15.8169901
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entropy: 26.9543744
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heat_capacity: 50.9143324
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- temperature: 114.0000000
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free_energy: 15.7621715
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entropy: 27.8645233
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heat_capacity: 51.9289015
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- temperature: 116.0000000
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free_energy: 15.7055309
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entropy: 28.7762862
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heat_capacity: 52.9202049
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- temperature: 118.0000000
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free_energy: 15.6470656
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entropy: 29.6892123
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heat_capacity: 53.8885012
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- temperature: 120.0000000
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free_energy: 15.5867736
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entropy: 30.6028783
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heat_capacity: 54.8340842
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- temperature: 122.0000000
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free_energy: 15.5246539
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entropy: 31.5168869
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heat_capacity: 55.7572781
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- temperature: 124.0000000
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free_energy: 15.4607061
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entropy: 32.4308657
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heat_capacity: 56.6584330
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- temperature: 126.0000000
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free_energy: 15.3949306
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entropy: 33.3444659
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heat_capacity: 57.5379202
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- temperature: 128.0000000
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free_energy: 15.3273287
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entropy: 34.2573612
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heat_capacity: 58.3961291
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- temperature: 130.0000000
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free_energy: 15.2579019
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entropy: 35.1692467
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heat_capacity: 59.2334634
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- temperature: 132.0000000
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free_energy: 15.1866526
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entropy: 36.0798377
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heat_capacity: 60.0503380
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- temperature: 134.0000000
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free_energy: 15.1135836
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entropy: 36.9888685
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heat_capacity: 60.8471766
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- temperature: 136.0000000
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free_energy: 15.0386983
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entropy: 37.8960917
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heat_capacity: 61.6244094
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- temperature: 138.0000000
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free_energy: 14.9620006
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entropy: 38.8012771
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heat_capacity: 62.3824704
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- temperature: 140.0000000
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free_energy: 14.8834947
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entropy: 39.7042105
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heat_capacity: 63.1217961
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- temperature: 142.0000000
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free_energy: 14.8031853
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entropy: 40.6046932
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heat_capacity: 63.8428234
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- temperature: 144.0000000
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free_energy: 14.7210777
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entropy: 41.5025408
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heat_capacity: 64.5459885
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- temperature: 146.0000000
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free_energy: 14.6371771
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entropy: 42.3975826
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heat_capacity: 65.2317253
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- temperature: 148.0000000
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free_energy: 14.5514893
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entropy: 43.2896608
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heat_capacity: 65.9004647
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- temperature: 150.0000000
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free_energy: 14.4640205
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entropy: 44.1786296
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heat_capacity: 66.5526331
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- temperature: 152.0000000
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free_energy: 14.3747770
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entropy: 45.0643547
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heat_capacity: 67.1886520
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- temperature: 154.0000000
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free_energy: 14.2837653
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entropy: 45.9467126
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heat_capacity: 67.8089371
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- temperature: 156.0000000
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free_energy: 14.1909924
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entropy: 46.8255896
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heat_capacity: 68.4138978
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- temperature: 158.0000000
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free_energy: 14.0964653
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entropy: 47.7008819
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heat_capacity: 69.0039366
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- temperature: 160.0000000
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free_energy: 14.0001913
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entropy: 48.5724945
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heat_capacity: 69.5794486
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- temperature: 162.0000000
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free_energy: 13.9021779
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entropy: 49.4403406
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heat_capacity: 70.1408216
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- temperature: 164.0000000
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free_energy: 13.8024325
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entropy: 50.3043416
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heat_capacity: 70.6884351
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- temperature: 166.0000000
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free_energy: 13.7009631
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entropy: 51.1644262
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heat_capacity: 71.2226609
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- temperature: 168.0000000
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free_energy: 13.5977775
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entropy: 52.0205300
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heat_capacity: 71.7438623
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- temperature: 170.0000000
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free_energy: 13.4928837
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entropy: 52.8725952
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heat_capacity: 72.2523942
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- temperature: 172.0000000
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free_energy: 13.3862898
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entropy: 53.7205701
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heat_capacity: 72.7486033
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- temperature: 174.0000000
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free_energy: 13.2780042
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entropy: 54.5644088
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heat_capacity: 73.2328276
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- temperature: 176.0000000
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free_energy: 13.1680350
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entropy: 55.4040707
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heat_capacity: 73.7053968
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|
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- temperature: 178.0000000
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free_energy: 13.0563907
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entropy: 56.2395204
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heat_capacity: 74.1666322
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|
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- temperature: 180.0000000
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free_energy: 12.9430797
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entropy: 57.0707271
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heat_capacity: 74.6168465
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|
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- temperature: 182.0000000
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free_energy: 12.8281106
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entropy: 57.8976645
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heat_capacity: 75.0563444
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|
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- temperature: 184.0000000
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free_energy: 12.7114919
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entropy: 58.7203104
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heat_capacity: 75.4854222
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|
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- temperature: 186.0000000
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free_energy: 12.5932323
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entropy: 59.5386465
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heat_capacity: 75.9043682
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|
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- temperature: 188.0000000
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free_energy: 12.4733402
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entropy: 60.3526581
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heat_capacity: 76.3134628
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|
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- temperature: 190.0000000
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free_energy: 12.3518245
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entropy: 61.1623339
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heat_capacity: 76.7129784
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|
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- temperature: 192.0000000
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free_energy: 12.2286938
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entropy: 61.9676660
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heat_capacity: 77.1031799
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|
|
|
- temperature: 194.0000000
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|
free_energy: 12.1039568
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|
entropy: 62.7686490
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|
heat_capacity: 77.4843246
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|
|
|
- temperature: 196.0000000
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free_energy: 11.9776221
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entropy: 63.5652805
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heat_capacity: 77.8566623
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|
|
|
- temperature: 198.0000000
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free_energy: 11.8496985
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|
entropy: 64.3575609
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|
heat_capacity: 78.2204358
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|
|
|
- temperature: 200.0000000
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|
free_energy: 11.7201948
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|
entropy: 65.1454926
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|
heat_capacity: 78.5758807
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|
|
|
- temperature: 202.0000000
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|
free_energy: 11.5891195
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entropy: 65.9290805
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|
heat_capacity: 78.9232258
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|
|
|
- temperature: 204.0000000
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free_energy: 11.4564813
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entropy: 66.7083314
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|
heat_capacity: 79.2626932
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|
|
|
- temperature: 206.0000000
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free_energy: 11.3222890
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entropy: 67.4832542
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|
heat_capacity: 79.5944984
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|
|
|
- temperature: 208.0000000
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|
free_energy: 11.1865512
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|
entropy: 68.2538595
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|
heat_capacity: 79.9188506
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|
|
|
- temperature: 210.0000000
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free_energy: 11.0492765
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entropy: 69.0201595
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heat_capacity: 80.2359528
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|
|
- temperature: 212.0000000
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free_energy: 10.9104734
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entropy: 69.7821682
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heat_capacity: 80.5460018
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|
|
- temperature: 214.0000000
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free_energy: 10.7701506
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entropy: 70.5399007
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|
heat_capacity: 80.8491888
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|
|
|
- temperature: 216.0000000
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free_energy: 10.6283167
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entropy: 71.2933737
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|
heat_capacity: 81.1456991
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|
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- temperature: 218.0000000
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free_energy: 10.4849800
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entropy: 72.0426050
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heat_capacity: 81.4357126
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|
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- temperature: 220.0000000
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free_energy: 10.3401490
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entropy: 72.7876135
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heat_capacity: 81.7194037
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|
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- temperature: 222.0000000
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free_energy: 10.1938323
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entropy: 73.5284191
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|
heat_capacity: 81.9969416
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|
|
|
- temperature: 224.0000000
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free_energy: 10.0460382
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entropy: 74.2650430
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|
heat_capacity: 82.2684906
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|
|
|
- temperature: 226.0000000
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free_energy: 9.8967749
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entropy: 74.9975067
|
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heat_capacity: 82.5342099
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