# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea2f9667-e1e4-4e2d-9d84-f14f7e92ae9e/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 KPb2Cl5 / P2_1/c (14) / materials id 607267](https://mdr.nims.go.jp/datasets/dd65193d-dc90-4cd1-8548-fdb0cb75c314) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.786789160000000, 0.000000000000000, -0.004297380000000 ] # a - [ 0.000000000000000, 7.841735960000000, 0.000000000000000 ] # b - 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symbol: Pb # 10 coordinates: [ 0.994327950000000, 0.487137200000000, 0.823674560000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.252724820000000, 0.568203210000000, 0.493856700000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.252724820000000, 0.931796790000000, 0.993856700000000 ] mass: 207.200000 - symbol: Cl # 13 coordinates: [ 0.767384740000000, 0.190635970000000, 0.779665650000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.459630240000000, 0.324218860000000, 0.584640470000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.957238320000000, 0.665562380000000, 0.399951160000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.224070700000000, 0.341480510000000, 0.313235860000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.221975760000000, 0.957698190000000, 0.498232480000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.778024240000000, 0.042301810000000, 0.501767520000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.767384740000000, 0.309364030000000, 0.279665650000000 ] mass: 35.453000 - 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symbol: Cl # 30 coordinates: [ 0.232615260000000, 0.690635970000000, 0.720334350000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.957238320000000, 0.834437620000000, 0.899951160000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.540369760000000, 0.824218860000000, 0.915359530000000 ] mass: 35.453000 reduced_to: 32supercell: lattice: - [ 17.573578319999999, 0.000000000000000, -0.008594760000000 ] # a - [ 0.000000000000000, 15.683471920000001, 0.000000000000000 ] # b - [ 0.003987680000000, 0.000000000000000, 12.422286240000000 ] # c points: - symbol: K # 1 coordinates: [ 0.245364085000000, 0.024731935000000, 0.329865680000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.745364085000000, 0.024731935000000, 0.329865680000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.245364085000000, 0.524731935000000, 0.329865680000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.745364085000000, 0.524731935000000, 0.329865680000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: Pb # 23 coordinates: [ 0.002836025000000, 0.756431400000000, 0.176325440000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.502836025000000, 0.756431400000000, 0.176325440000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.497163975000000, 0.006431400000000, 0.323674560000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.997163975000000, 0.006431400000000, 0.323674560000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.497163975000000, 0.506431400000000, 0.323674560000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.997163975000000, 0.506431400000000, 0.323674560000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.002836025000000, 0.493568600000000, 0.676325440000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.502836025000000, 0.493568600000000, 0.676325440000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.002836025000000, 0.993568600000000, 0.676325440000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.502836025000000, 0.993568600000000, 0.676325440000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.373637590000000, 0.215898395000000, 0.506143300000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.873637590000000, 0.215898395000000, 0.506143300000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.373637590000000, 0.715898395000000, 0.506143300000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.873637590000000, 0.715898395000000, 0.506143300000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.497163975000000, 0.243568600000000, 0.823674560000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.997163975000000, 0.243568600000000, 0.823674560000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.497163975000000, 0.743568600000000, 0.823674560000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.997163975000000, 0.743568600000000, 0.823674560000000 ] mass: 207.200000 reduced_to: 37 - 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