# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6fdf2a02-df31-49f1-aeef-0bbbd01dd516/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 Cd(BO2)2 / P6_3 (173) / materials id 13335](https://mdr.nims.go.jp/datasets/93b277f5-b112-431b-8aba-39b27566fc14) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3" number: 173 Hall_symbol: "P 6c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.885208710909323, 0.000000000000000, 0.000000000000000 ] # a - 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# 25 (O) - [ -1.367631639464285, 0.030834259642857, 0.000000000000000 ] - [ -0.030834259642857, -1.367631639464286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.256533691785714 ] - # 26 (O) - [ -1.367631639464285, 0.030834259642857, 0.000000000000000 ] - [ -0.030834259642857, -1.367631639464286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.256533691785714 ] - # 27 (O) - [ -1.503522106674411, 0.141868399081118, -0.001571409434335 ] - [ 0.214744313128741, -1.454408265587493, 0.048099460422440 ] - [ 0.039338181028466, 0.001145611522571, -2.740784871785714 ] - # 28 (O) - [ -1.312268891816120, -0.104324218046921, 0.040869649916989 ] - [ -0.031448303999305, -1.645661480445785, 0.025410610701100 ] - [ 0.020661219195648, -0.033495058348037, -2.740784871785714 ] - # 29 (O) - [ -1.621104559902327, -0.146858052105625, -0.042441059351324 ] - [ -0.073982138058006, -1.336825812359578, 0.022688849721339 ] - [ 0.018676961832818, 0.034640669870608, -2.740784871785714 ] - # 30 (O) - [ -1.621104559902327, -0.146858052105625, 0.042441059351324 ] - [ -0.073982138058006, -1.336825812359578, -0.022688849721339 ] - [ -0.018676961832818, -0.034640669870608, -2.740784871785714 ] - # 31 (O) - [ -1.312268891816120, -0.104324218046921, -0.040869649916989 ] - [ -0.031448303999305, -1.645661480445785, -0.025410610701100 ] - [ -0.020661219195648, 0.033495058348037, -2.740784871785714 ] - # 32 (O) - [ -1.503522106674411, 0.141868399081118, 0.001571409434335 ] - [ 0.214744313128741, -1.454408265587493, -0.048099460422440 ] - [ -0.039338181028466, -0.001145611522571, -2.740784871785714 ] - # 33 (O) - [ -2.275684589587080, -0.350806846337281, 0.352795896102309 ] - [ -0.460324462289666, -1.830880732674824, 0.303182930361537 ] - [ 0.405507429536194, 0.321827550613315, -1.568608361785715 ] - # 34 (O) - [ -2.293311856440813, 0.450147355026578, 0.438962067738054 ] - [ 0.340629739074207, -1.813253465821091, -0.153938743194731 ] - [ 0.481464549236950, -0.190265960095010, -1.568608361785715 ] - # 35 (O) - [ -1.590851537364963, 0.064935915239273, -0.086166171635745 ] - [ -0.044581700713114, -2.515713784896943, 0.457121673556268 ] - [ -0.075957119700756, 0.512093510708325, -1.568608361785715 ] - # 36 (O) - [ -1.590851537364963, 0.064935915239273, 0.086166171635745 ] - [ -0.044581700713114, -2.515713784896943, -0.457121673556268 ] - [ 0.075957119700756, -0.512093510708325, -1.568608361785715 ] - # 37 (O) - [ -2.293311856440813, 0.450147355026578, -0.438962067738054 ] - [ 0.340629739074207, -1.813253465821091, 0.153938743194731 ] - [ -0.481464549236950, 0.190265960095010, -1.568608361785715 ] - # 38 (O) - [ -2.275684589587080, -0.350806846337281, -0.352795896102309 ] - [ -0.460324462289666, -1.830880732674824, -0.303182930361537 ] - [ -0.405507429536194, -0.321827550613315, -1.568608361785715 ] - # 39 (O) - [ -1.500619059529594, -0.052491041096233, 0.234122326897779 ] - [ -0.047367827048621, -2.449787596065645, -0.090987102877125 ] - [ 0.170060954103970, -0.127349136888023, -1.654992111785714 ] - # 40 (O) - [ -2.255735620234933, -0.388598922544154, 0.038264020940553 ] - [ -0.383475708496537, -1.694671035360305, -0.248249434125165 ] - [ -0.025257110643066, -0.210951674889869, -1.654992111785714 ] - # 41 (O) - [ -2.169255303628330, 0.433405142568958, 0.195858305957226 ] - [ 0.438528356616587, -1.781151351966909, 0.157262331248040 ] - [ 0.195318064747037, 0.083602538001846, -1.654992111785714 ] - # 42 (O) - [ -2.169255303628330, 0.433405142568958, -0.195858305957226 ] - [ 0.438528356616587, -1.781151351966909, -0.157262331248040 ] - [ -0.195318064747037, -0.083602538001846, -1.654992111785714 ] - # 43 (O) - [ -2.255735620234933, -0.388598922544154, -0.038264020940553 ] - [ -0.383475708496537, -1.694671035360305, 0.248249434125165 ] - [ 0.025257110643066, 0.210951674889869, -1.654992111785714 ] - # 44 (O) - [ -1.500619059529594, -0.052491041096233, -0.234122326897779 ] - [ -0.047367827048621, -2.449787596065645, 0.090987102877125 ] - [ -0.170060954103970, 0.127349136888023, -1.654992111785714 ] - # 45 (O) - [ -2.356956809381299, 0.290998555918309, -0.231604379014033 ] - [ 0.325235423299271, -1.689063379547272, 0.356401985785734 ] - [ -0.308772466595932, 0.310304859031335, -1.589243591785714 ] - # 46 (O) - [ -1.589199596666981, 0.118029410133624, 0.192850984142645 ] - [ 0.152266277514573, -2.456820592261590, 0.378776268746739 ] - [ 0.114345657540923, 0.422557229576926, -1.589243591785714 ] - # 47 (O) - [ -2.122873877344577, -0.460383267123361, -0.424455363156679 ] - [ -0.426146399742415, -1.923146311583994, -0.022374282961005 ] - [ -0.423118124136855, -0.112252370545591, -1.589243591785714 ] - # 48 (O) - [ -2.122873877344577, -0.460383267123361, 0.424455363156679 ] - [ -0.426146399742415, -1.923146311583994, 0.022374282961005 ] - [ 0.423118124136855, 0.112252370545591, -1.589243591785714 ] - # 49 (Cd) - [ 2.616646940535714, -0.052549910357142, 0.000000000000000 ] - [ 0.052549910357143, 2.616646940535714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.767592398214286 ] - # 50 (Cd) - [ 2.616646940535714, -0.052549910357142, 0.000000000000000 ] - [ 0.052549910357143, 2.616646940535714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.767592398214286 ] - # 51 (Cd) - [ 2.429961068068414, -0.058439485695822, -0.032357900916187 ] - [ -0.101195261648205, 2.455882133003014, -0.015433567868951 ] - [ -0.011302359490363, 0.033176161524195, 2.548819488214286 ] - # 52 (Cd) - [ 2.380277993506046, 0.072510725175451, -0.029544812303636 ] - [ 0.029754949223072, 2.505565207565382, 0.020305980272083 ] - [ 0.023080218934827, 0.026376211203456, 2.548819488214286 ] - # 53 (Cd) - [ 2.518525740032683, 0.050062424448942, -0.002813088612551 ] - [ 0.007306648496561, 2.367317461038745, -0.035739548141034 ] - [ -0.034382578425190, 0.006799950320739, 2.548819488214286 ] - # 54 (Cd) - [ 2.518525740032683, 0.050062424448942, 0.002813088612551 ] - [ 0.007306648496561, 2.367317461038745, 0.035739548141034 ] - [ 0.034382578425190, -0.006799950320739, 2.548819488214286 ] - # 55 (Cd) - [ 2.380277993506046, 0.072510725175451, 0.029544812303636 ] - [ 0.029754949223072, 2.505565207565382, -0.020305980272083 ] - [ -0.023080218934827, -0.026376211203456, 2.548819488214286 ] - # 56 (Cd) - [ 2.429961068068414, -0.058439485695822, 0.032357900916187 ] - [ -0.101195261648205, 2.455882133003014, 0.015433567868951 ] - [ 0.011302359490363, -0.033176161524195, 2.548819488214286 ] dielectric_constant: - [ 3.663158450000001, -0.000000620000000, 0.000000000000000 ] - [ 0.000000620000000, 3.663158450000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.730863190000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 89, 90, 91, 92, 93, 94 ] - atom: 6 pair_distance: 4.39353039 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 95, 96, 97, 98, 99, 100 ] - atom: 7 pair_distance: 4.38965254 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 101, 102, 103, 104, 105, 106 ] - atom: 8 pair_distance: 8.41364492 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 107, 108, 109, 110, 111, 112 ] - atom: 9 pair_distance: 4.38965254 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 113, 114, 115, 116, 117, 118 ] - atom: 10 pair_distance: 8.41364492 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 167, 168, 169, 170, 171, 172 ] - atom: 19 pair_distance: 4.38384424 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 173, 174, 175, 176, 177, 178 ] - atom: 20 pair_distance: 7.83153382 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 179, 180, 181, 182, 183, 184 ] - atom: 21 pair_distance: 2.60427008 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 185, 186, 187, 188, 189, 190 ] - atom: 22 pair_distance: 7.49529308 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 191, 192, 193, 194, 195, 196 ] - atom: 23 pair_distance: 5.72296927 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 197, 198, 199, 200, 201, 202 ] - atom: 24 pair_distance: 5.53436551 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 203, 204, 205, 206, 207, 208 ] - atom: 25 pair_distance: 5.17611357 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 209, 210, 211, 212, 213, 214 ] - atom: 26 pair_distance: 6.20485779 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 215, 216, 217, 218, 219, 220 ] - atom: 27 pair_distance: 2.64456218 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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