# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a4b97383-6c6e-4d3e-9f87-448664c086bf/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 Y3SbO7 / Cmcm (63) / materials id 981511](https://mdr.nims.go.jp/datasets/86e7b17a-75ed-4317-9173-0cf2a64a0a19) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.692843660000000, -5.227467925000001, 0.000000000000000 ] # a - 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[ 0.000000000000000, -0.751611220000000, 4.709850059999999 ] - # 8 (Sb) - [ 4.925536800000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.725419859090909, 0.330505710000000 ] - [ 0.000000000000000, 0.751611220000000, 4.709850059999999 ] - # 9 (O) - [ -2.729987500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.725551380909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.432798089999999 ] - # 10 (O) - [ -2.729987500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.725551380909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.432798089999999 ] - # 11 (O) - [ -2.808219540000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.417490270909093, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.547005310000000 ] - # 12 (O) - [ -2.808219540000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.417490270909093, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.547005310000000 ] - # 13 (O) - [ -1.702550070000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.056104100909092, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.906210840000000 ] - # 14 (O) - [ -1.702550070000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.056104100909092, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.906210840000000 ] - # 15 (O) - [ -2.203338200000001, -0.383990390000000, -0.103781540000000 ] - [ -0.354174010000000, -2.309394250909091, -0.143672220000000 ] - [ -0.173612040000000, -0.224120060000000, -2.158720780000000 ] - # 16 (O) - [ -2.203338200000001, -0.383990390000000, 0.103781540000000 ] - [ -0.354174010000000, -2.309394250909091, 0.143672220000000 ] - [ 0.173612040000000, 0.224120060000000, -2.158720780000000 ] - # 17 (O) - [ -2.203338200000001, 0.383990390000000, -0.103781540000000 ] - [ 0.354174010000000, -2.309394250909091, 0.143672220000000 ] - [ -0.173612040000000, 0.224120060000000, -2.158720780000000 ] - # 18 (O) - [ -2.203338200000001, 0.383990390000000, 0.103781540000000 ] - [ 0.354174010000000, -2.309394250909091, -0.143672220000000 ] - [ 0.173612040000000, -0.224120060000000, -2.158720780000000 ] - # 19 (O) - [ -2.203338200000001, -0.383990390000000, -0.103781540000000 ] - [ -0.354174010000000, -2.309394250909091, -0.143672220000000 ] - [ -0.173612040000000, -0.224120060000000, -2.158720780000000 ] - # 20 (O) - [ -2.203338200000001, -0.383990390000000, 0.103781540000000 ] - [ -0.354174010000000, -2.309394250909091, 0.143672220000000 ] - [ 0.173612040000000, 0.224120060000000, -2.158720780000000 ] - # 21 (O) - [ -2.203338200000001, 0.383990390000000, -0.103781540000000 ] - [ 0.354174010000000, -2.309394250909091, 0.143672220000000 ] - [ -0.173612040000000, 0.224120060000000, -2.158720780000000 ] - # 22 (O) - [ -2.203338200000001, 0.383990390000000, 0.103781540000000 ] - [ 0.354174010000000, -2.309394250909091, -0.143672220000000 ] - [ 0.173612040000000, -0.224120060000000, -2.158720780000000 ] dielectric_constant: - 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atom: 34 pair_distance: 7.75026187 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 37 pair_distance: 2.30365939 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 151, 152, 153, 154, 155, 156 ] - atom: 38 pair_distance: 7.73661578 displacements: - 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atom: 65 pair_distance: 5.66389504 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 235, 236, 237, 238, 239, 240 ] - atom: 66 pair_distance: 5.66389504 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 241, 242, 243, 244, 245, 246 ] - atom: 69 pair_distance: 4.20154414 displacements: - 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atom: 85 pair_distance: 5.85822736 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 13251, 13252, 13253, 13254, 13255, 13256 ] - atom: 86 pair_distance: 5.85822736 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 13257, 13258, 13259, 13260, 13261, 13262 ] - 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