From 755be9bb9d1c41968ec20e43b50b07801f9d07eb Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Thu, 16 Mar 2017 08:42:58 +0900 Subject: [PATCH] Update Si-QHA example --- example/Si-QHA/FORCE_SETS--1 | 69 - example/Si-QHA/FORCE_SETS--10 | 69 - example/Si-QHA/FORCE_SETS--2 | 69 - example/Si-QHA/FORCE_SETS--3 | 69 - example/Si-QHA/FORCE_SETS--4 | 69 - example/Si-QHA/FORCE_SETS--5 | 69 - example/Si-QHA/FORCE_SETS--6 | 69 - example/Si-QHA/FORCE_SETS--7 | 69 - example/Si-QHA/FORCE_SETS--8 | 69 - example/Si-QHA/FORCE_SETS--9 | 69 - example/Si-QHA/FORCE_SETS-0 | 69 - example/Si-QHA/FORCE_SETS-1 | 69 - example/Si-QHA/FORCE_SETS-2 | 69 - example/Si-QHA/FORCE_SETS-3 | 69 - example/Si-QHA/FORCE_SETS-4 | 69 - example/Si-QHA/FORCE_SETS-5 | 69 - example/Si-QHA/README | 2 +- example/Si-QHA/thermal_properties.yaml--1 | 5451 ++++----------------- example/Si-QHA/thermal_properties.yaml--2 | 5297 +++----------------- example/Si-QHA/thermal_properties.yaml--3 | 5407 ++++---------------- example/Si-QHA/thermal_properties.yaml--4 | 5435 ++++---------------- example/Si-QHA/thermal_properties.yaml--5 | 5427 ++++---------------- example/Si-QHA/thermal_properties.yaml-0 | 5389 ++++---------------- example/Si-QHA/thermal_properties.yaml-1 | 5447 ++++---------------- example/Si-QHA/thermal_properties.yaml-2 | 5329 +++----------------- example/Si-QHA/thermal_properties.yaml-3 | 5269 +++----------------- example/Si-QHA/thermal_properties.yaml-4 | 5167 +++---------------- example/Si-QHA/thermal_properties.yaml-5 | 5421 ++++---------------- example/Si-QHA/vasprun.xml--1 | 2137 -------- example/Si-QHA/vasprun.xml--2 | 2164 -------- example/Si-QHA/vasprun.xml--3 | 2164 -------- example/Si-QHA/vasprun.xml--4 | 2164 -------- example/Si-QHA/vasprun.xml--5 | 2164 -------- example/Si-QHA/vasprun.xml-0 | 2164 -------- example/Si-QHA/vasprun.xml-1 | 2164 -------- example/Si-QHA/vasprun.xml-2 | 2164 -------- example/Si-QHA/vasprun.xml-3 | 2164 -------- example/Si-QHA/vasprun.xml-4 | 2164 -------- example/Si-QHA/vasprun.xml-5 | 2137 -------- example/Si-QHA/vasprun_xmls.tar.lzma | Bin 0 -> 29920 bytes 40 files changed, 8967 insertions(+), 74928 deletions(-) delete mode 100644 example/Si-QHA/FORCE_SETS--1 delete mode 100644 example/Si-QHA/FORCE_SETS--10 delete mode 100644 example/Si-QHA/FORCE_SETS--2 delete mode 100644 example/Si-QHA/FORCE_SETS--3 delete mode 100644 example/Si-QHA/FORCE_SETS--4 delete mode 100644 example/Si-QHA/FORCE_SETS--5 delete mode 100644 example/Si-QHA/FORCE_SETS--6 delete mode 100644 example/Si-QHA/FORCE_SETS--7 delete mode 100644 example/Si-QHA/FORCE_SETS--8 delete mode 100644 example/Si-QHA/FORCE_SETS--9 delete mode 100644 example/Si-QHA/FORCE_SETS-0 delete mode 100644 example/Si-QHA/FORCE_SETS-1 delete mode 100644 example/Si-QHA/FORCE_SETS-2 delete mode 100644 example/Si-QHA/FORCE_SETS-3 delete mode 100644 example/Si-QHA/FORCE_SETS-4 delete mode 100644 example/Si-QHA/FORCE_SETS-5 delete mode 100644 example/Si-QHA/vasprun.xml--1 delete mode 100644 example/Si-QHA/vasprun.xml--2 delete mode 100644 example/Si-QHA/vasprun.xml--3 delete mode 100644 example/Si-QHA/vasprun.xml--4 delete mode 100644 example/Si-QHA/vasprun.xml--5 delete mode 100644 example/Si-QHA/vasprun.xml-0 delete mode 100644 example/Si-QHA/vasprun.xml-1 delete mode 100644 example/Si-QHA/vasprun.xml-2 delete mode 100644 example/Si-QHA/vasprun.xml-3 delete mode 100644 example/Si-QHA/vasprun.xml-4 delete mode 100644 example/Si-QHA/vasprun.xml-5 create mode 100644 example/Si-QHA/vasprun_xmls.tar.lzma diff --git a/example/Si-QHA/FORCE_SETS--1 b/example/Si-QHA/FORCE_SETS--1 deleted file mode 100644 index d2fe5abd..00000000 --- a/example/Si-QHA/FORCE_SETS--1 +++ /dev/null @@ -1,69 +0,0 @@ -64 -1 - 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0.0001296900 0.0001136900 -0.0000540400 - 0.0020718700 0.0001101800 -0.0001101800 - -0.0001512300 0.0002443300 -0.0002443300 - 0.0230657600 0.0107307600 -0.0107307600 - -0.0001064100 0.0002518000 -0.0002518000 - -0.0003906500 0.0002497700 -0.0004614900 - 0.0001296900 0.0000540400 -0.0001136900 diff --git a/example/Si-QHA/README b/example/Si-QHA/README index 4127cb70..e944800c 100644 --- a/example/Si-QHA/README +++ b/example/Si-QHA/README @@ -1,5 +1,5 @@ This is an example of usage of phonopy-qha. -The POSCAR's are the unit cells used to calculate thermal properties at volumes (2x2x2 supercell, VASP 4.6.35, PBE, 3x3x3 k-points, 24x24x24 q-points). Experimental values may be found at http://en.wikipedia.org/wiki/Thermal_expansion . +The POSCAR's are the conventional unit cells used to calculate thermal properties at volumes (2x2x2 supercell, VASP 4.6.35, PBE, 3x3x3 k-points, 20x20x20 q-points for conventional unit cell, i.e., without --pa, and --tstep=2). Experimental values may be found at http://en.wikipedia.org/wiki/Thermal_expansion . The following command demonstrates the quasi-harmonic approximation calculation. diff --git a/example/Si-QHA/thermal_properties.yaml--1 b/example/Si-QHA/thermal_properties.yaml--1 index 2572e2c0..33c2238b 100644 --- a/example/Si-QHA/thermal_properties.yaml--1 +++ b/example/Si-QHA/thermal_properties.yaml--1 @@ -7,5012 +7,1275 @@ unit: heat_capacity: J/K/mol natom: 8 -zero_point_energy: 47.9307642 -high_T_entropy: 662.1812889 +num_modes: 192000 +num_integrated_modes: 192000 + +zero_point_energy: 47.9307636 +high_T_entropy: 662.1810824 thermal_properties: - temperature: 0.0000000 - free_energy: 47.9307642 + free_energy: 47.9307636 entropy: 0.0000000 heat_capacity: 0.0000000 - -- temperature: 2.0000000 - free_energy: 47.9307642 - entropy: 0.0000668 - heat_capacity: 0.0004164 - -- temperature: 4.0000000 - free_energy: 47.9307630 - entropy: 0.0015809 - heat_capacity: 0.0055392 - -- temperature: 6.0000000 - free_energy: 47.9307560 - entropy: 0.0060109 - heat_capacity: 0.0190083 - -- temperature: 8.0000000 - free_energy: 47.9307360 - entropy: 0.0147703 - heat_capacity: 0.0458186 + energy: 47.9307636 - temperature: 10.0000000 - free_energy: 47.9306929 - entropy: 0.0295081 - heat_capacity: 0.0917305 - -- temperature: 12.0000000 - free_energy: 47.9306127 - entropy: 0.0522136 - heat_capacity: 0.1650374 - -- temperature: 14.0000000 - free_energy: 47.9304770 - entropy: 0.0855794 - heat_capacity: 0.2789808 - -- temperature: 16.0000000 - free_energy: 47.9302608 - entropy: 0.1333959 - heat_capacity: 0.4529681 - -- temperature: 18.0000000 - free_energy: 47.9299304 - entropy: 0.2006915 - heat_capacity: 0.7108455 + free_energy: 47.9306938 + entropy: 0.0292976 + heat_capacity: 0.0917216 + energy: 47.9309867 - temperature: 20.0000000 - free_energy: 47.9294410 - entropy: 0.2934856 - heat_capacity: 1.0769571 - -- temperature: 22.0000000 - free_energy: 47.9287351 - entropy: 0.4182561 - heat_capacity: 1.5719849 - -- temperature: 24.0000000 - free_energy: 47.9277424 - entropy: 0.5813235 - heat_capacity: 2.2100597 - -- temperature: 26.0000000 - free_energy: 47.9263805 - entropy: 0.7883185 - heat_capacity: 2.9975941 - -- temperature: 28.0000000 - free_energy: 47.9245568 - entropy: 1.0438171 - heat_capacity: 3.9335735 + free_energy: 47.9294440 + entropy: 0.2932739 + heat_capacity: 1.0769572 + energy: 47.9353095 - temperature: 30.0000000 - free_energy: 47.9221707 - entropy: 1.3511559 - heat_capacity: 5.0107668 - -- temperature: 32.0000000 - free_energy: 47.9191162 - entropy: 1.7124018 - heat_capacity: 6.2173454 - -- temperature: 34.0000000 - free_energy: 47.9152845 - entropy: 2.1284310 - heat_capacity: 7.5385362 - -- temperature: 36.0000000 - free_energy: 47.9105661 - entropy: 2.5990760 - heat_capacity: 8.9580897 - -- temperature: 38.0000000 - free_energy: 47.9048525 - entropy: 3.1233049 - heat_capacity: 10.4594629 + free_energy: 47.9221758 + entropy: 1.3509444 + heat_capacity: 5.0107673 + energy: 47.9627041 - temperature: 40.0000000 - free_energy: 47.8980383 - entropy: 3.6994070 - heat_capacity: 12.0266965 - -- temperature: 42.0000000 - free_energy: 47.8900217 - entropy: 4.3251699 - heat_capacity: 13.6450125 - -- temperature: 44.0000000 - free_energy: 47.8807062 - entropy: 4.9980366 - heat_capacity: 15.3011760 - -- temperature: 46.0000000 - free_energy: 47.8700000 - entropy: 5.7152405 - heat_capacity: 16.9836734 - -- temperature: 48.0000000 - free_energy: 47.8578176 - entropy: 6.4739152 - heat_capacity: 18.6827537 + free_energy: 47.8980455 + entropy: 3.6991957 + heat_capacity: 12.0266974 + energy: 48.0460133 - temperature: 50.0000000 - free_energy: 47.8440787 - entropy: 7.2711825 - heat_capacity: 20.3903749 - -- temperature: 52.0000000 - free_energy: 47.8287090 - entropy: 8.1042186 - heat_capacity: 22.1000863 - -- temperature: 54.0000000 - free_energy: 47.8116398 - entropy: 8.9703036 - heat_capacity: 23.8068744 - -- temperature: 56.0000000 - free_energy: 47.7928075 - entropy: 9.8668556 - heat_capacity: 25.5069902 - -- temperature: 58.0000000 - free_energy: 47.7721536 - entropy: 10.7914522 - heat_capacity: 27.1977711 + free_energy: 47.8440880 + entropy: 7.2709713 + heat_capacity: 20.3903760 + energy: 48.2076365 - temperature: 60.0000000 - free_energy: 47.7496245 - entropy: 11.7418432 - heat_capacity: 28.8774668 - -- temperature: 62.0000000 - free_energy: 47.7251705 - entropy: 12.7159550 - heat_capacity: 30.5450762 - -- temperature: 64.0000000 - free_energy: 47.6987461 - entropy: 13.7118895 - heat_capacity: 32.2001972 - -- temperature: 66.0000000 - free_energy: 47.6703095 - entropy: 14.7279190 - heat_capacity: 33.8428936 - -- temperature: 68.0000000 - free_energy: 47.6398221 - entropy: 15.7624781 - heat_capacity: 35.4735775 + free_energy: 47.7496359 + entropy: 11.7416323 + heat_capacity: 28.8774681 + energy: 48.4541338 - temperature: 70.0000000 - free_energy: 47.6072482 - entropy: 16.8141531 - heat_capacity: 37.0929083 - -- temperature: 72.0000000 - free_energy: 47.5725549 - entropy: 17.8816707 - heat_capacity: 38.7017081 - -- temperature: 74.0000000 - free_energy: 47.5357117 - entropy: 18.9638867 - heat_capacity: 40.3008909 - -- temperature: 76.0000000 - free_energy: 47.4966902 - entropy: 20.0597728 - heat_capacity: 41.8914049 - -- temperature: 78.0000000 - free_energy: 47.4554641 - entropy: 21.1684060 - heat_capacity: 43.4741872 + free_energy: 47.6072617 + entropy: 16.8139423 + heat_capacity: 37.0929097 + energy: 48.7842377 - temperature: 80.0000000 - free_energy: 47.4120087 - entropy: 22.2889562 - heat_capacity: 45.0501284 - -- temperature: 82.0000000 - free_energy: 47.3663008 - entropy: 23.4206761 - heat_capacity: 46.6200467 - -- temperature: 84.0000000 - free_energy: 47.3183190 - entropy: 24.5628911 - heat_capacity: 48.1846687 - -- temperature: 86.0000000 - free_energy: 47.2680427 - entropy: 25.7149901 - heat_capacity: 49.7446175 - -- temperature: 88.0000000 - free_energy: 47.2154528 - entropy: 26.8764174 - heat_capacity: 51.3004059 + free_energy: 47.4120243 + entropy: 22.2887456 + heat_capacity: 45.0501301 + energy: 49.1951240 - temperature: 90.0000000 - free_energy: 47.1605311 - entropy: 28.0466646 - heat_capacity: 52.8524339 - -- temperature: 92.0000000 - free_energy: 47.1032606 - entropy: 29.2252650 - heat_capacity: 54.4009891 - -- temperature: 94.0000000 - free_energy: 47.0436248 - entropy: 30.4117864 - heat_capacity: 55.9462512 - -- temperature: 96.0000000 - free_energy: 46.9816084 - entropy: 31.6058270 - heat_capacity: 57.4882965 - -- temperature: 98.0000000 - free_energy: 46.9171967 - entropy: 32.8070104 - heat_capacity: 59.0271060 + free_energy: 47.1605489 + entropy: 28.0464543 + heat_capacity: 52.8524357 + energy: 49.6847298 - temperature: 100.0000000 - free_energy: 46.8503758 - entropy: 34.0149816 - heat_capacity: 60.5625729 - -- temperature: 102.0000000 - free_energy: 46.7811325 - entropy: 35.2294038 - heat_capacity: 62.0945117 - -- temperature: 104.0000000 - free_energy: 46.7094541 - entropy: 36.4499556 - heat_capacity: 63.6226668 - -- temperature: 106.0000000 - free_energy: 46.6353288 - entropy: 37.6763286 - heat_capacity: 65.1467222 - -- temperature: 108.0000000 - free_energy: 46.5587451 - entropy: 38.9082250 - heat_capacity: 66.6663097 + free_energy: 46.8503957 + entropy: 34.0147715 + heat_capacity: 60.5625749 + energy: 50.2518728 - temperature: 110.0000000 - free_energy: 46.4796924 - entropy: 40.1453564 - heat_capacity: 68.1810182 - -- temperature: 112.0000000 - free_energy: 46.3981604 - entropy: 41.3874424 - heat_capacity: 69.6904014 - -- temperature: 114.0000000 - free_energy: 46.3141395 - entropy: 42.6342091 - heat_capacity: 71.1939860 - -- temperature: 116.0000000 - free_energy: 46.2276206 - entropy: 43.8853886 - heat_capacity: 72.6912784 - -- temperature: 118.0000000 - free_energy: 46.1385952 - entropy: 45.1407181 - heat_capacity: 74.1817715 + free_energy: 46.4797144 + entropy: 40.1451465 + heat_capacity: 68.1810203 + energy: 50.8956805 - temperature: 120.0000000 - free_energy: 46.0470552 - entropy: 46.3999396 - heat_capacity: 75.6649505 - -- temperature: 122.0000000 - free_energy: 45.9529930 - entropy: 47.6627992 - heat_capacity: 77.1402986 - -- temperature: 124.0000000 - free_energy: 45.8564017 - entropy: 48.9290471 - heat_capacity: 78.6073015 - -- temperature: 126.0000000 - free_energy: 45.7572747 - entropy: 50.1984372 - heat_capacity: 80.0654516 - -- temperature: 128.0000000 - free_energy: 45.6556060 - entropy: 51.4707273 - heat_capacity: 81.5142516 + free_energy: 46.0470792 + entropy: 46.3997299 + heat_capacity: 75.6649528 + energy: 51.6150468 - temperature: 130.0000000 - free_energy: 45.5513901 - entropy: 52.7456786 - heat_capacity: 82.9532181 - -- temperature: 132.0000000 - free_energy: 45.4446217 - entropy: 54.0230563 - heat_capacity: 84.3818837 - -- temperature: 134.0000000 - free_energy: 45.3352964 - entropy: 55.3026289 - heat_capacity: 85.7997995 - -- temperature: 136.0000000 - free_energy: 45.2234099 - entropy: 56.5841691 - heat_capacity: 87.2065369 - -- temperature: 138.0000000 - free_energy: 45.1089585 - entropy: 57.8674532 - heat_capacity: 88.6016891 + free_energy: 45.5514162 + entropy: 52.7454691 + heat_capacity: 82.9532206 + energy: 52.4083272 - temperature: 140.0000000 - free_energy: 44.9919390 - entropy: 59.1522615 - heat_capacity: 89.9848720 - -- temperature: 142.0000000 - free_energy: 44.8723486 - entropy: 60.4383784 - heat_capacity: 91.3557253 - -- temperature: 144.0000000 - free_energy: 44.7501848 - entropy: 61.7255924 - heat_capacity: 92.7139129 - -- temperature: 146.0000000 - free_energy: 44.6254456 - entropy: 63.0136965 - heat_capacity: 94.0591232 - -- temperature: 148.0000000 - free_energy: 44.4981296 - entropy: 64.3024878 - heat_capacity: 95.3910689 + free_energy: 44.9919673 + entropy: 59.1520521 + heat_capacity: 89.9848745 + energy: 53.2732546 - temperature: 150.0000000 - free_energy: 44.3682354 - entropy: 65.5917682 - heat_capacity: 96.7094877 - -- temperature: 152.0000000 - free_energy: 44.2357623 - entropy: 66.8813437 - heat_capacity: 98.0141413 - -- temperature: 154.0000000 - free_energy: 44.1007099 - entropy: 68.1710254 - heat_capacity: 99.3048151 - -- temperature: 156.0000000 - free_energy: 43.9630782 - entropy: 69.4606289 - heat_capacity: 100.5813183 - -- temperature: 158.0000000 - free_energy: 43.8228676 - entropy: 70.7499745 - heat_capacity: 101.8434824 + free_energy: 44.3682657 + entropy: 65.5915590 + heat_capacity: 96.7094903 + energy: 54.2069996 - temperature: 160.0000000 - free_energy: 43.6800786 - entropy: 72.0388874 - heat_capacity: 103.0911615 - -- temperature: 162.0000000 - free_energy: 43.5347124 - entropy: 73.3271977 - heat_capacity: 104.3242306 - -- temperature: 164.0000000 - free_energy: 43.3867704 - entropy: 74.6147401 - heat_capacity: 105.5425857 - -- temperature: 166.0000000 - free_energy: 43.2362541 - entropy: 75.9013545 - heat_capacity: 106.7461423 - -- temperature: 168.0000000 - free_energy: 43.0831657 - entropy: 77.1868853 - heat_capacity: 107.9348349 + free_energy: 43.6801111 + entropy: 72.0386784 + heat_capacity: 103.0911641 + energy: 55.2062996 - temperature: 170.0000000 - free_energy: 42.9275074 - entropy: 78.4711821 - heat_capacity: 109.1086161 - -- temperature: 172.0000000 - free_energy: 42.7692818 - entropy: 79.7540991 - heat_capacity: 110.2674554 - -- temperature: 174.0000000 - free_energy: 42.6084920 - entropy: 81.0354954 - heat_capacity: 111.4113391 - -- temperature: 176.0000000 - free_energy: 42.4451410 - entropy: 82.3152347 - heat_capacity: 112.5402683 - -- temperature: 178.0000000 - free_energy: 42.2792322 - entropy: 83.5931857 - heat_capacity: 113.6542591 + free_energy: 42.9275419 + entropy: 78.4709733 + heat_capacity: 109.1086186 + energy: 56.2676073 - temperature: 180.0000000 - free_energy: 42.1107695 - entropy: 84.8692215 - heat_capacity: 114.7533410 - -- temperature: 182.0000000 - free_energy: 41.9397567 - entropy: 86.1432200 - heat_capacity: 115.8375565 - -- temperature: 184.0000000 - free_energy: 41.7661981 - entropy: 87.4150634 - heat_capacity: 116.9069600 - -- temperature: 186.0000000 - free_energy: 41.5900980 - entropy: 88.6846386 - heat_capacity: 117.9616174 - -- temperature: 188.0000000 - free_energy: 41.4114611 - entropy: 89.9518368 - heat_capacity: 119.0016046 + free_energy: 42.1108061 + entropy: 84.8690128 + heat_capacity: 114.7533435 + energy: 57.3872284 - temperature: 190.0000000 - free_energy: 41.2302923 - entropy: 91.2165535 - heat_capacity: 120.0270076 - -- temperature: 192.0000000 - free_energy: 41.0465966 - entropy: 92.4786885 - heat_capacity: 121.0379212 - -- temperature: 194.0000000 - free_energy: 40.8603793 - entropy: 93.7381455 - heat_capacity: 122.0344487 - -- temperature: 196.0000000 - free_energy: 40.6716459 - entropy: 94.9948327 - heat_capacity: 123.0167006 - -- temperature: 198.0000000 - free_energy: 40.4804019 - entropy: 96.2486617 - heat_capacity: 123.9847950 + free_energy: 41.2303310 + entropy: 91.2163450 + heat_capacity: 120.0270101 + energy: 58.5614365 - temperature: 200.0000000 - free_energy: 40.2866532 - entropy: 97.4995486 - heat_capacity: 124.9388560 - -- temperature: 202.0000000 - free_energy: 40.0904057 - entropy: 98.7474127 - heat_capacity: 125.8790135 - -- temperature: 204.0000000 - free_energy: 39.8916656 - entropy: 99.9921773 - heat_capacity: 126.8054031 - -- temperature: 206.0000000 - free_energy: 39.6904391 - entropy: 101.2337693 - heat_capacity: 127.7181646 - -- temperature: 208.0000000 - free_energy: 39.4867327 - entropy: 102.4721190 - heat_capacity: 128.6174424 + free_energy: 40.2866940 + entropy: 97.4993401 + heat_capacity: 124.9388585 + energy: 59.7865620 - temperature: 210.0000000 - free_energy: 39.2805528 - entropy: 103.7071601 - heat_capacity: 129.5033847 - -- temperature: 212.0000000 - free_energy: 39.0719063 - entropy: 104.9388297 - heat_capacity: 130.3761431 - -- temperature: 214.0000000 - free_energy: 38.8607998 - entropy: 106.1670680 - heat_capacity: 131.2358719 - -- temperature: 216.0000000 - free_energy: 38.6472403 - entropy: 107.3918183 - heat_capacity: 132.0827282 - -- temperature: 218.0000000 - free_energy: 38.4312349 - entropy: 108.6130270 - heat_capacity: 132.9168711 + free_energy: 39.2805957 + entropy: 103.7069518 + heat_capacity: 129.5033872 + energy: 61.0590556 - temperature: 220.0000000 - free_energy: 38.2127906 - entropy: 109.8306435 - heat_capacity: 133.7384619 - -- temperature: 222.0000000 - free_energy: 37.9919148 - entropy: 111.0446200 - heat_capacity: 134.5476629 - -- temperature: 224.0000000 - free_energy: 37.7686146 - entropy: 112.2549112 - heat_capacity: 135.3446381 - -- temperature: 226.0000000 - free_energy: 37.5428976 - entropy: 113.4614748 - heat_capacity: 136.1295523 - -- temperature: 228.0000000 - free_energy: 37.3147712 - entropy: 114.6642709 - heat_capacity: 136.9025707 + free_energy: 38.2128356 + entropy: 109.8304354 + heat_capacity: 133.7384642 + energy: 62.3755313 - temperature: 230.0000000 - free_energy: 37.0842430 - entropy: 115.8632622 - heat_capacity: 137.6638594 - -- temperature: 232.0000000 - free_energy: 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