# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/92450dbc-976a-4670-abeb-ef3d6b49ce1f/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 [Ab-initio phonon calculation for K3BAs2 / C2/c (15) / materials id 9665](https://mdr.nims.go.jp/datasets/8734484f-dbc2-4042-be4a-cb3acf648577) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: K # 57 coordinates: [ 0.199268480000000, 0.473169945000000, 0.240480590000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 58 coordinates: [ 0.199268480000000, 0.973169945000000, 0.240480590000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 59 coordinates: [ 0.199268480000000, 0.473169945000000, 0.740480590000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 60 coordinates: [ 0.199268480000000, 0.973169945000000, 0.740480590000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 61 coordinates: [ 0.199268480000000, 0.026830055000000, 0.490480590000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 62 coordinates: [ 0.199268480000000, 0.526830055000000, 0.490480590000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 63 coordinates: [ 0.199268480000000, 0.026830055000000, 0.990480590000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 64 coordinates: [ 0.199268480000000, 0.526830055000000, 0.990480590000000 ] mass: 39.098300 reduced_to: 37 - symbol: As # 65 coordinates: [ 0.135439490000000, 0.139444135000000, 0.322092460000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.135439490000000, 0.639444135000000, 0.322092460000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.135439490000000, 0.139444135000000, 0.822092460000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.135439490000000, 0.639444135000000, 0.822092460000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.864560510000000, 0.139444135000000, 0.427907540000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.864560510000000, 0.639444135000000, 0.427907540000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.864560510000000, 0.139444135000000, 0.927907540000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 72 coordinates: [ 0.864560510000000, 0.639444135000000, 0.927907540000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 73 coordinates: [ 0.135439490000000, 0.360555865000000, 0.072092460000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.135439490000000, 0.860555865000000, 0.072092460000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.135439490000000, 0.360555865000000, 0.572092460000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.135439490000000, 0.860555865000000, 0.572092460000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.864560510000000, 0.360555865000000, 0.177907540000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.864560510000000, 0.860555865000000, 0.177907540000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 79 coordinates: [ 0.864560510000000, 0.360555865000000, 0.677907540000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 80 coordinates: [ 0.864560510000000, 0.860555865000000, 0.677907540000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 81 coordinates: [ 0.635439490000000, 0.389444135000000, 0.322092460000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 82 coordinates: [ 0.635439490000000, 0.889444135000000, 0.322092460000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 83 coordinates: [ 0.635439490000000, 0.389444135000000, 0.822092460000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 84 coordinates: [ 0.635439490000000, 0.889444135000000, 0.822092460000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 85 coordinates: [ 0.364560510000000, 0.389444135000000, 0.427907540000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 86 coordinates: [ 0.364560510000000, 0.889444135000000, 0.427907540000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 87 coordinates: [ 0.364560510000000, 0.389444135000000, 0.927907540000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 88 coordinates: [ 0.364560510000000, 0.889444135000000, 0.927907540000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 89 coordinates: [ 0.635439490000000, 0.110555865000000, 0.072092460000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 90 coordinates: [ 0.635439490000000, 0.610555865000000, 0.072092460000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 91 coordinates: [ 0.635439490000000, 0.110555865000000, 0.572092460000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 92 coordinates: [ 0.635439490000000, 0.610555865000000, 0.572092460000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 93 coordinates: [ 0.364560510000000, 0.110555865000000, 0.177907540000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 94 coordinates: [ 0.364560510000000, 0.610555865000000, 0.177907540000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 95 coordinates: [ 0.364560510000000, 0.110555865000000, 0.677907540000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 96 coordinates: [ 0.364560510000000, 0.610555865000000, 0.677907540000000 ] mass: 74.921600 reduced_to: 77born_effective_charge:- # 1 (B) - [ 2.578704230000000, 0.000000000000001, -2.031602460000001 ] - [ -0.000000000000000, -1.078495260000000, 0.000000000000000 ] - [ -1.972444870000000, -0.000000000000000, 0.105373030000000 ]- # 2 (B) - [ 2.578704230000000, 0.000000000000002, -2.031602460000001 ] - [ -0.000000000000000, -1.078495260000000, 0.000000000000000 ] - [ -1.972444869999999, -0.000000000000001, 0.105373030000000 ]- # 3 (K) - [ 0.972878340000000, -0.026685530000000, 0.131259490000000 ] - [ -0.035374480000000, 1.119127220000000, -0.059766370000000 ] - [ 0.098768660000000, -0.083589770000000, 1.024553770000000 ]- # 4 (K) - [ 0.972878340000000, 0.026685530000000, 0.131259490000000 ] - [ 0.035374480000000, 1.119127220000000, 0.059766370000000 ] - [ 0.098768660000000, 0.083589770000000, 1.024553770000000 ]- # 5 (K) - [ 1.322203530000000, 0.000000000000000, -0.165315580000000 ] - [ -0.000000000000000, 1.073035690000000, 0.000000000000000 ] - [ -0.083065330000000, -0.000000000000000, 1.224549540000000 ]- # 6 (K) - [ 1.322203530000000, 0.000000000000000, -0.165315580000000 ] - [ -0.000000000000000, 1.073035690000000, 0.000000000000000 ] - [ -0.083065330000000, -0.000000000000000, 1.224549540000000 ]- # 7 (K) - [ 0.972878340000000, 0.026685530000000, 0.131259490000000 ] - [ 0.035374480000000, 1.119127220000000, 0.059766370000000 ] - [ 0.098768660000000, 0.083589770000000, 1.024553770000000 ]- # 8 (K) - [ 0.972878340000000, -0.026685530000000, 0.131259490000000 ] - [ -0.035374480000000, 1.119127220000000, -0.059766370000000 ] - [ 0.098768660000000, -0.083589770000000, 1.024553770000000 ]- # 9 (As) - [ -2.923332220000000, 0.131316270000000, 0.967199540000000 ] - [ 0.020732470000000, -1.116397440000000, -0.001358260000000 ] - [ 0.928986440000000, -0.055549250000000, -1.689515050000000 ]- # 10 (As) - [ -2.923332220000000, -0.131316270000000, 0.967199540000000 ] - [ -0.020732470000000, -1.116397440000000, 0.001358260000000 ] - [ 0.928986440000000, 0.055549250000000, -1.689515050000000 ]- # 11 (As) - [ -2.923332220000000, -0.131316270000000, 0.967199540000000 ] - [ -0.020732470000000, -1.116397440000000, 0.001358260000000 ] - [ 0.928986440000000, 0.055549250000000, -1.689515050000000 ]- # 12 (As) - [ -2.923332220000000, 0.131316269999999, 0.967199540000000 ] - [ 0.020732470000000, -1.116397440000000, -0.001358260000000 ] - [ 0.928986440000000, -0.055549250000000, -1.689515050000000 ]dielectric_constant: - [ 6.151673010000000, 0.000000000000000, -1.144335270000000 ] - [ 0.000000000000000, 3.956214170000000, 0.000000000000000 ] - [ -1.144329230000000, 0.000000000000000, 4.635819770000000 ]displacements:- atom: 1 displacement: [ 0.0099998086629290, 0.0000000000000000, -0.0000618603654239 ] forces: - 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