# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/02ef8e79-2713-4965-8286-facd2ecfab8a/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Sr4Li(BN2)3 / Im-3m (229) / materials id 9723](https://mdr.nims.go.jp/datasets/fa0b6f26-2dc7-49ae-9c96-0eb9a340d6b7) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Im-3m" number: 229 Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.696317680000002, 3.696317680000002, 3.696317680000002 ] # a - [ 3.696317680000002, -3.696317680000002, 3.696317680000002 ] # b - [ 3.696317680000002, 3.696317680000002, -3.696317680000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: N # 5 coordinates: [ 0.682416938102759, 0.000000000000000, 0.682416938102759 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.317583061897241, 0.317583061897241, 0.000000000000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.317583061897241, 0.000000000000000, 0.317583061897241 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.682416938102759, 0.682416938102759 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.317583061897241, 0.317583061897241 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.682416938102759, 0.682416938102759, 0.000000000000000 ] mass: 14.006700 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.135269758523569, 0.135269758523569 ] # a* - [ 0.135269758523569, 0.000000000000000, 0.135269758523569 ] # b* - [ 0.135269758523569, 0.135269758523569, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.392635360000003, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.392635360000003, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.392635360000003 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.682416938102759, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.317583061897241 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.317583061897241, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.682416938102759, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.317583061897241, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.682416938102759 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.182416938102759, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.817583061897241 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.817583061897241, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.182416938102759, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.817583061897241, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.182416938102759 ] mass: 14.006700 reduced_to: 14 - symbol: Sr # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 27 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 24supercell: lattice: - [ 7.392635360000003, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.392635360000003, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.392635360000003 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.682416938102759, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.317583061897241 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.317583061897241, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.682416938102759, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.317583061897241, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.682416938102759 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.182416938102759, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.817583061897241 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.817583061897241, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.182416938102759, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.817583061897241, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.182416938102759 ] mass: 14.006700 reduced_to: 14 - symbol: Sr # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 27 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 24nac: born_effective_charge: - # 1 (Li) - [ 1.363038311428568, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.363038311428568, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.363038311428568 ] - # 2 (B) - [ -0.449996468571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.449996468571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.962599151428569 ] - # 3 (B) - [ -0.449996468571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.962599151428569, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.449996468571429 ] - # 4 (B) - [ 2.962599151428569, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.449996468571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.449996468571429 ] - # 5 (N) - [ -1.874422718571432, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.947553388571426, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.874422718571432 ] - # 6 (N) - [ -1.874422718571432, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.874422718571432, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.947553388571426 ] - # 7 (N) - [ -1.874422718571432, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.947553388571426, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.874422718571432 ] - # 8 (N) - [ -2.947553388571426, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.874422718571432, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.874422718571432 ] - # 9 (N) - [ -2.947553388571426, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.874422718571432, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.874422718571432 ] - # 10 (N) - [ -1.874422718571432, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.874422718571432, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.947553388571426 ] - # 11 (Sr) - [ 2.491788281428574, -0.077230100000000, 0.077230100000000 ] - [ -0.077230100000000, 2.491788281428574, 0.077230100000000 ] - [ 0.077230100000000, 0.077230100000000, 2.491788281428574 ] - # 12 (Sr) - [ 2.491788281428574, 0.077230100000000, -0.077230100000000 ] - [ 0.077230100000000, 2.491788281428574, 0.077230100000000 ] - [ -0.077230100000000, 0.077230100000000, 2.491788281428574 ] - # 13 (Sr) - [ 2.491788281428574, 0.077230100000000, 0.077230100000000 ] - [ 0.077230100000000, 2.491788281428574, -0.077230100000000 ] - [ 0.077230100000000, -0.077230100000000, 2.491788281428574 ] - # 14 (Sr) - [ 2.491788281428574, -0.077230100000000, -0.077230100000000 ] - [ -0.077230100000000, 2.491788281428574, -0.077230100000000 ] - [ -0.077230100000000, -0.077230100000000, 2.491788281428574 ] dielectric_constant: - [ 4.303489049999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.303489049999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.303489049999997 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0021154644945989, -0.0003616694952402, 0.0097669854688284 ] - [ 0.0033748558490229, -0.0085107425582240, 0.0040221398665327 ] - [ 0.0070193505282319, 0.0036576375661991, 0.0061114978193681 ] - [ 0.0065234077078874, -0.0026819482844855, 0.0070888860391475 ] - [ -0.0067597944535264, -0.0005373451721954, 0.0073495876831284 ] - [ -0.0054620140622436, -0.0062046356614625, -0.0056275126559041 ] - [ -0.0078447847407841, -0.0046237552005509, -0.0041328247260367 ] - [ 0.0003599774232722, 0.0045453663927340, 0.0089000034050858 ] - [ -0.0090009101465722, -0.0027368193892046, -0.0033901970686389 ] - [ 0.0048485987230227, 0.0084745799253927, 0.0021616164116777 ] - [ 0.0040717551572421, -0.0090839073162839, 0.0009504934553358 ] - [ 0.0067157851600972, 0.0051595167996303, -0.0053176701738403 ] - [ -0.0025023558182814, 0.0010639553409567, -0.0096232122698797 ] - [ 0.0004407239390398, 0.0053109886361265, -0.0084616288098978 ] - [ 0.0036468088609792, -0.0009000663377380, 0.0092677217113568 ] - [ -0.0039378616692011, -0.0053130615740126, -0.0075009747489901 ] - [ -0.0032964639193436, -0.0094408735436919, -0.0000568538519817 ] - [ 0.0007419206909218, -0.0006912204286389, 0.0099484555589003 ] - [ -0.0041089453096979, -0.0031397238305042, 0.0085591297869629 ] - [ 0.0035712835505790, 0.0037078718635334, 0.0085730752968221 ] - [ 0.0092500931698437, 0.0037991332159737, 0.0000486123080647 ] - [ 0.0022592006889391, 0.0000194774260939, 0.0097414389530998 ] - [ -0.0051839075081424, -0.0085498287264785, 0.0001659267757412 ] - [ 0.0044689974798545, 0.0014852854286736, 0.0088216772056352 ] - [ 0.0065698941064695, 0.0073220577999059, 0.0017955391960677 ] - [ -0.0063665757063322, 0.0068144165899734, 0.0036097701192508 ] - [ -0.0091973444414492, 0.0038419782400422, -0.0008050207627051 ] - [ 0.0036654314705931, -0.0088828689194025, 0.0027675353466756 ] - # 2 - [ 0.0060349731166389, -0.0069477742090069, -0.0039124842519943 ] - [ -0.0099921613099561, 0.0000645013649347, 0.0003905789673520 ] - [ 0.0014036990757908, 0.0087185745806502, -0.0046921302396954 ] - [ -0.0011483648725847, 0.0098421719897057, -0.0013464429599746 ] - [ -0.0058230969692116, -0.0055175303875949, -0.0059706281168003 ] - [ 0.0085659396575240, -0.0023223351586057, -0.0046077583698326 ] - [ -0.0008270363118158, 0.0008272419277570, -0.0099313484347242 ] - [ 0.0085985501004345, 0.0049310462970181, -0.0013227692871326 ] - [ 0.0020814396183252, -0.0020978045817611, 0.0095533672101521 ] - [ 0.0019728329936780, 0.0077177331594455, -0.0060452067672372 ] - [ 0.0021868590847639, -0.0085686189779659, 0.0046686632084386 ] - [ -0.0067243154509392, -0.0059605833316329, -0.0043880551572330 ] - [ -0.0060264690811638, 0.0038740720067557, -0.0069766207077817 ] - [ 0.0077541185929438, -0.0055031766457092, -0.0030965612625433 ] - [ 0.0024860776324500, -0.0030126383191018, 0.0092056193905522 ] - [ 0.0021636684063359, 0.0073902141092726, -0.0063799117898708 ] - [ 0.0026480382236382, -0.0094826195087283, -0.0017515195742086 ] - [ 0.0076461028890603, 0.0061361640334345, -0.0019709392595129 ] - [ 0.0049460495998730, 0.0061416438334959, -0.0061495369238731 ] - [ -0.0026103064686220, -0.0095193421667783, 0.0016026306036221 ] - [ -0.0018574688924674, -0.0080447147766671, 0.0056420185639175 ] - [ 0.0017328114244338, 0.0006100478412574, 0.0098298121141113 ] - [ -0.0078365530152302, -0.0054558996375764, 0.0029701171667428 ] - [ 0.0051223960818324, -0.0082647536750776, -0.0023355738205244 ] - [ -0.0040789854110863, 0.0040864030855508, 0.0081647527726531 ] - [ 0.0068131353658286, 0.0070726262616316, 0.0018865694395317 ] - [ -0.0099031278106241, 0.0013731400523607, -0.0002062667279208 ] - [ 0.0038003418471049, 0.0092029198352261, 0.0009293375875029 ] - # 3 - [ 0.0096882557956377, 0.0003234347137622, 0.0024562348471238 ] - [ 0.0004481682024752, -0.0076161478121025, 0.0064647844331034 ] - [ -0.0091637211035379, -0.0039976622127309, 0.0002119253865817 ] - [ -0.0030811353228796, -0.0072124337565357, 0.0062038217599870 ] - [ 0.0037196367708384, 0.0082932265673092, 0.0041697356506502 ] - [ 0.0028100891400983, 0.0095555162532014, -0.0008919126411854 ] - [ 0.0061325320681344, -0.0015936052702642, 0.0077364379837164 ] - [ 0.0086648968897454, -0.0049823738371904, -0.0003090515111780 ] - [ 0.0050663277033434, 0.0085952398995015, -0.0006739248269306 ] - [ -0.0025911501193463, 0.0080140834101789, -0.0053907706456227 ] - [ -0.0005845057139682, 0.0078625219478724, 0.0061513495827796 ] - [ 0.0076222765738423, -0.0026077803323007, -0.0059245574999591 ] - [ -0.0042108678473330, -0.0043703463847303, -0.0079478716930869 ] - 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