# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8d00c2c1-ff73-44bf-9b9d-196ae8173bda/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 BeO / P4_2/mnm (136) / materials id 7599](https://mdr.nims.go.jp/datasets/e50a6717-73e1-4e59-a2c3-08897e076b61) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - 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[ 0.216757537351030, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.216757537351030, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.371663128984979 ] # c*unit_cell: lattice: - [ 4.613449720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.613449720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.690608570000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.826628998417345, 0.173371001582655, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.326628998417345, 0.326628998417345, 0.500000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.673371001582655, 0.673371001582655, 0.500000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.173371001582655, 0.826628998417345, 0.000000000000000 ] mass: 9.012182 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.811253155092519, 0.811253155092519, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 113 coordinates: [ 0.094373422453741, 0.094373422453741, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.594373422453740, 0.094373422453741, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.094373422453741, 0.594373422453740, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.594373422453740, 0.594373422453740, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.094373422453741, 0.094373422453741, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.594373422453740, 0.094373422453741, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.094373422453741, 0.594373422453740, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.594373422453740, 0.594373422453740, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.094373422453741, 0.094373422453741, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 122 coordinates: [ 0.594373422453740, 0.094373422453741, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 123 coordinates: [ 0.094373422453741, 0.594373422453740, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 124 coordinates: [ 0.594373422453740, 0.594373422453740, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 125 coordinates: [ 0.094373422453741, 0.094373422453741, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 126 coordinates: [ 0.594373422453740, 0.094373422453741, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 127 coordinates: [ 0.094373422453741, 0.594373422453740, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 128 coordinates: [ 0.594373422453740, 0.594373422453740, 0.750000000000000 ] mass: 15.999400 reduced_to: 113nac: born_effective_charge: - # 1 (Be) - [ 1.801823980000001, -0.124626890000000, 0.000000000000000 ] - [ -0.124626890000000, 1.801823980000001, 0.000000000000000 ] - 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# 7 (O) - [ -1.801823980000001, 0.211108560000000, 0.000000000000000 ] - [ 0.211108560000000, -1.801823980000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.780209620000001 ] - # 8 (O) - [ -1.801823980000001, -0.211108560000000, 0.000000000000000 ] - [ -0.211108560000000, -1.801823980000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.780209620000001 ] dielectric_constant: - [ 3.057084230000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.057084230000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.003610029999999 ] 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: - [ 0.0065087090049678, 0.0000000000000000, 0.0075918842910474 ] - [ -0.0065087090049678, 0.0000000000000000, -0.0075918842910474 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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