# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/5153a67a-7188-46fa-9604-c91106e9b898/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 LiCa4(BN2)3 / Im-3m (229) / materials id 6799](https://mdr.nims.go.jp/datasets/5c63d4fc-c159-40c6-b39a-9bf9dbe427f3) ## 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: - [ -3.517460330000000, 3.517460330000000, 3.517460330000000 ] # a - [ 3.517460330000000, -3.517460330000000, 3.517460330000000 ] # b - [ 3.517460330000000, 3.517460330000000, -3.517460330000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.690324714593585, 0.690324714593585 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.309675285406415, 0.309675285406415 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.690324714593585, 0.000000000000000, 0.690324714593585 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.309675285406415, 0.309675285406415, 0.000000000000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.690324714593585, 0.690324714593585, 0.000000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.309675285406415, 0.000000000000000, 0.309675285406415 ] mass: 14.006700 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.142148013933678, 0.142148013933678 ] # a* - [ 0.142148013933678, 0.000000000000000, 0.142148013933678 ] # b* - [ 0.142148013933678, 0.142148013933678, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.034920660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.034920660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.034920660000000 ] # 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, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] 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, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] 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: [ 0.690324714593585, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.309675285406415, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.690324714593585, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.309675285406415 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.690324714593585 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.309675285406415, 0.000000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.190324714593585, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.809675285406415, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.190324714593585, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.809675285406415 ] mass: 14.006700 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.190324714593585 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.809675285406415, 0.500000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 24 - symbol: Ca # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 24supercell: lattice: - [ 7.034920660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.034920660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.034920660000000 ] # 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, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] 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, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] 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: [ 0.690324714593585, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.309675285406415, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.690324714593585, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.309675285406415 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.690324714593585 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.309675285406415, 0.000000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.190324714593585, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.809675285406415, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.190324714593585, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.809675285406415 ] mass: 14.006700 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.190324714593585 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.809675285406415, 0.500000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 24 - symbol: Ca # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 24nac: born_effective_charge: - # 1 (Li) - [ 1.305344450000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.305344450000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.305344450000004 ] - # 2 (B) - [ -0.349758699999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.894099970000007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.349758699999999 ] - # 3 (B) - [ -0.349758699999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.349758699999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.894099970000007 ] - # 4 (B) - [ 2.894099970000007, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.349758699999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.349758699999999 ] - # 5 (N) - [ -2.825341930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.897581500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.897581500000000 ] - # 6 (N) - [ -2.825341930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.897581500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.897581500000000 ] - # 7 (N) - [ -1.897581500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.825341930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.897581500000000 ] - # 8 (N) - [ -1.897581500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.897581500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.825341930000000 ] - # 9 (N) - [ -1.897581500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.897581500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.825341930000000 ] - # 10 (N) - [ -1.897581500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.825341930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.897581500000000 ] - # 11 (Ca) - [ 2.435270709999998, -0.063928640000000, -0.063928640000000 ] - [ -0.063928640000000, 2.435270709999998, -0.063928640000000 ] - [ -0.063928640000000, -0.063928640000000, 2.435270709999998 ] - # 12 (Ca) - [ 2.435270709999998, 0.063928640000000, -0.063928640000000 ] - [ 0.063928640000000, 2.435270709999998, 0.063928640000000 ] - [ -0.063928640000000, 0.063928640000000, 2.435270709999998 ] - # 13 (Ca) - [ 2.435270709999998, -0.063928640000000, 0.063928640000000 ] - [ -0.063928640000000, 2.435270709999998, 0.063928640000000 ] - [ 0.063928640000000, 0.063928640000000, 2.435270709999998 ] - # 14 (Ca) - [ 2.435270709999998, 0.063928640000000, 0.063928640000000 ] - [ 0.063928640000000, 2.435270709999998, -0.063928640000000 ] - [ 0.063928640000000, -0.063928640000000, 2.435270709999998 ] dielectric_constant: - [ 4.551159119999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.551159119999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.551159119999997 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0052273389574284, -0.0056110105176683, -0.0064180595505781 ] - [ -0.0072533566634807, 0.0057365157859144, -0.0038054176840782 ] - [ -0.0003259026148370, -0.0077082498762304, 0.0063621278933417 ] - [ -0.0086898010691866, 0.0026118340800894, -0.0042030560448377 ] - [ -0.0035694400662383, -0.0018456060144372, -0.0091571194189552 ] - [ 0.0091399732807524, -0.0024546596939077, -0.0032304077473651 ] - [ 0.0072339470546188, -0.0028334486092020, 0.0062961558899048 ] - [ 0.0090846495260148, -0.0041441642326842, -0.0005431811871001 ] - [ 0.0045811216123691, -0.0061035463068670, 0.0064622014246397 ] - [ 0.0097999793515884, -0.0007737713481799, 0.0018334891898175 ] - [ -0.0014046599024579, -0.0088653077152587, -0.0044083159678273 ] - [ -0.0077045680027397, 0.0054330631966094, -0.0033348847345610 ] - [ -0.0082442000311235, -0.0040751457541534, -0.0039276396129518 ] - [ 0.0066693648522807, -0.0072315110250248, -0.0017957785949577 ] - [ -0.0094317444556139, 0.0013300317939051, 0.0030451948954373 ] - [ 0.0060309755244063, 0.0075071077023227, -0.0026964176549153 ] - [ -0.0065688154170260, 0.0051236628134391, 0.0055316130912441 ] - [ 0.0092190565814534, -0.0035601989649766, -0.0015277365865032 ] - [ -0.0047595292039491, -0.0054551860983329, -0.0068983930294896 ] - [ -0.0037893583371058, 0.0092338186312887, 0.0006142938038687 ] - [ -0.0096315284542630, -0.0007852552669613, -0.0025723595783698 ] - [ 0.0044954170697716, -0.0074011173748585, 0.0050014684815935 ] - [ -0.0067069230345586, 0.0041491841266550, -0.0061482887449778 ] - [ 0.0021507045150566, -0.0097649729188078, 0.0001406199980970 ] - [ -0.0014987767675857, -0.0078101638919435, 0.0060625908803025 ] - [ -0.0095549370395681, 0.0003706782505332, 0.0029267346658814 ] - [ -0.0087328778578343, -0.0044684085300971, -0.0019416924391631 ] - [ -0.0065965533061364, 0.0061386043177814, 0.0043362450932825 ] - # 2 - [ 0.0045342542364466, -0.0079738155832511, 0.0039823113343344 ] - [ 0.0025275761072840, -0.0023936038668294, 0.0093745410314632 ] - [ 0.0010963919747935, 0.0099215094349747, -0.0006013112083735 ] - [ -0.0053912234495218, -0.0065146399252829, 0.0053379936644058 ] - [ -0.0015356269189213, -0.0034124353425161, 0.0092734640237093 ] - [ -0.0040986192881555, 0.0090182968790247, -0.0013680794320994 ] - [ 0.0034921767703885, 0.0028195047341267, 0.0089361677725184 ] - [ 0.0096268385112136, -0.0022325022850686, -0.0015296776870237 ] - [ -0.0023355176139344, -0.0024821168346113, 0.0094013006278037 ] - [ 0.0018088536291174, 0.0056965831214854, -0.0080172931397347 ] - [ 0.0029092483117582, -0.0058320664054794, -0.0075844100431484 ] - [ 0.0013836500541943, 0.0083974809012084, -0.0052505073127621 ] - [ 0.0063041415920221, -0.0057059262478873, -0.0052630983689655 ] - [ -0.0073783821913100, 0.0042316652767247, 0.0052585630380097 ] - [ 0.0057094010903440, -0.0069484049173687, 0.0043729175951377 ] - [ -0.0028537222547066, -0.0010486020527767, 0.0095266312528566 ] - [ 0.0079075228283187, -0.0005251882811424, -0.0060987916826999 ] - [ -0.0050906690045205, -0.0080908897586837, 0.0029364250372249 ] - [ 0.0037207034984204, 0.0011911674238093, -0.0092052966082195 ] - [ -0.0055173063236725, 0.0065765176664145, -0.0051292052322071 ] - [ -0.0007599036013427, -0.0025384347708905, -0.0096425564779575 ] - [ -0.0087263815929588, -0.0031647971742039, 0.0037194519946117 ] - [ -0.0098858604507009, 0.0006124345468420, -0.0013764763256602 ] - [ 0.0066978768519144, -0.0061781565770155, 0.0041193236078839 ] - [ -0.0055703508636697, 0.0079017438777170, -0.0025560976011444 ] - [ 0.0086858176029517, -0.0004537556127201, 0.0049346406568442 ] - [ 0.0038016670794044, -0.0082627095751084, 0.0041563154229179 ] - [ 0.0086880029488507, 0.0030850876964215, -0.0038730916160285 ] - # 3 - [ -0.0038012322134324, -0.0056776926354006, -0.0073016737805438 ] - [ 0.0085677065069029, 0.0037263066053462, 0.0035649746555239 ] - [ -0.0099407301067399, 0.0007711567035397, -0.0007662912524232 ] - [ -0.0078945175144716, -0.0061352770402900, 0.0001869996058609 ] - [ 0.0070947592717209, 0.0068324025294300, 0.0017270398235619 ] - [ 0.0081783201192261, 0.0056730828929695, -0.0009649924958042 ] - [ -0.0001908675133785, -0.0067576522685548, 0.0073686976739199 ] - [ -0.0077253978491256, 0.0025911569710205, 0.0057969072464769 ] - [ -0.0061683459401169, -0.0033882005259947, 0.0071043370949507 ] - [ -0.0024403839231312, 0.0085463647204896, 0.0045830313518558 ] - [ -0.0033146029210678, -0.0088043666637225, 0.0033906540853324 ] - [ -0.0090104847762174, 0.0024757522826434, 0.0035611535676717 ] - [ 0.0016240284727159, -0.0075526009736394, 0.0063498622073860 ] - [ 0.0031683688000281, 0.0081504080380336, 0.0048510089631504 ] - [ 0.0058397364045669, 0.0070500336992883, -0.0040242395013313 ] - [ 0.0082491935052796, -0.0020420047304074, -0.0052707706451189 ] - [ 0.0006143676462786, 0.0095609367051832, -0.0028654915310792 ] - [ 0.0040356964790467, 0.0007292064572161, -0.0091203844146924 ] - [ -0.0099838619752808, -0.0004578638333891, 0.0003359475682546 ] - [ 0.0043203971205376, -0.0053755307757482, 0.0072413974894239 ] - [ 0.0036832207038596, -0.0069205274781942, 0.0062080741514755 ] - [ -0.0076553683670199, 0.0063841875722875, -0.0007984260811631 ] - [ -0.0056864887435004, -0.0018088605983805, -0.0080244544428684 ] - [ 0.0013036121943905, -0.0058886231428965, 0.0079765100593919 ] - [ 0.0041482957981488, -0.0039689870120389, 0.0081877215432211 ] - [ -0.0044039591125749, -0.0019231404795844, -0.0087696450800789 ] - 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