# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa91946c-0cb1-4a38-9b0f-c8a2516c207e/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 As3Pb5ClO9 / P6_3/m (176) / materials id 510724](https://mdr.nims.go.jp/datasets/6261e9ad-ae42-487c-8799-411320e89b86) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.358080340000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.179040170000000, 8.970360700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.944466470000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.993345470000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.493345470000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006654530000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.506654530000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.264833880000000, 0.038476330000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.226357550000000, 0.264833880000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.038476330000000, 0.773642450000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.961523670000000, 0.226357550000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.773642450000000, 0.735166120000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.735166120000000, 0.961523670000000, 0.750000000000000 ] mass: 207.200000 - symbol: As # 11 coordinates: [ 0.415525750000000, 0.401468130000000, 0.250000000000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.014057610000000, 0.415525750000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.401468130000000, 0.985942390000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.598531870000000, 0.014057610000000, 0.250000000000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.985942390000000, 0.584474250000000, 0.250000000000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.584474250000000, 0.598531870000000, 0.750000000000000 ] mass: 74.921600 - symbol: O # 17 coordinates: [ 0.614621610000000, 0.465855470000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.148766130000000, 0.614621610000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.465855470000000, 0.851233870000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.534144530000000, 0.148766130000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.851233870000000, 0.385378390000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.385378390000000, 0.534144530000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.372632680000000, 0.277230360000000, 0.055396700000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.095402320000000, 0.372632680000000, 0.555396700000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.277230360000000, 0.904597680000000, 0.555396700000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.722769640000000, 0.095402320000000, 0.055396700000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.904597680000000, 0.627367320000000, 0.055396700000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.627367320000000, 0.722769640000000, 0.555396700000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.627367320000000, 0.722769640000000, 0.944603300000000 ] mass: 15.999400 - 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[ -5.179040170000000, 8.970360700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.944466470000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.993345470000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.493345470000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006654530000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.506654530000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.264833880000000, 0.038476330000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.226357550000000, 0.264833880000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.038476330000000, 0.773642450000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.961523670000000, 0.226357550000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.773642450000000, 0.735166120000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.735166120000000, 0.961523670000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.415525750000000, 0.401468130000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.014057610000000, 0.415525750000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.401468130000000, 0.985942390000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.598531870000000, 0.014057610000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.985942390000000, 0.584474250000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.584474250000000, 0.598531870000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.614621610000000, 0.465855470000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.148766130000000, 0.614621610000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.465855470000000, 0.851233870000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.534144530000000, 0.148766130000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.851233870000000, 0.385378390000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.385378390000000, 0.534144530000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.372632680000000, 0.277230360000000, 0.055396700000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.095402320000000, 0.372632680000000, 0.555396700000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.277230360000000, 0.904597680000000, 0.555396700000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.722769640000000, 0.095402320000000, 0.055396700000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.904597680000000, 0.627367320000000, 0.055396700000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.627367320000000, 0.722769640000000, 0.555396700000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.627367320000000, 0.722769640000000, 0.944603300000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.904597680000000, 0.627367320000000, 0.444603300000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.722769640000000, 0.095402320000000, 0.444603300000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.277230360000000, 0.904597680000000, 0.944603300000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.095402320000000, 0.372632680000000, 0.944603300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.372632680000000, 0.277230360000000, 0.444603300000000 ] mass: 15.999400 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 36supercell: lattice: - [ 10.358080340000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.179040170000000, 8.970360700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.888932940000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.496672735000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.996672735000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.246672735000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.746672735000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.003327265000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.503327265000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.253327265000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.753327265000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 9 coordinates: [ 0.264833880000000, 0.038476330000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.264833880000000, 0.038476330000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.226357550000000, 0.264833880000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.226357550000000, 0.264833880000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 13 coordinates: [ 0.038476330000000, 0.773642450000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.038476330000000, 0.773642450000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.961523670000000, 0.226357550000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.961523670000000, 0.226357550000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 17 coordinates: [ 0.773642450000000, 0.735166120000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.773642450000000, 0.735166120000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.735166120000000, 0.961523670000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.735166120000000, 0.961523670000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: As # 21 coordinates: [ 0.415525750000000, 0.401468130000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.415525750000000, 0.401468130000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.014057610000000, 0.415525750000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.014057610000000, 0.415525750000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 23 - 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