# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe4b2290-9e81-42ac-8f88-4a68d2b54075/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 As2Pb2O5 / P2_1/c (14) / materials id 505465](https://mdr.nims.go.jp/datasets/30e05481-fce2-4e1c-ac07-0b6c4fa5c8d3) ## 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: - [ 8.522833820000001, 0.000000000000000, 0.064824620000000 ] # a - [ 0.000000000000000, 5.667969870000000, 0.000000000000000 ] # b - [ -4.432069470000000, 0.000000000000000, 12.798712360000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.359284920000000, 0.657531280000000, 0.879923020000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.640715080000000, 0.157531280000000, 0.620076980000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.640715080000000, 0.342468720000000, 0.120076980000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.359284920000000, 0.842468720000000, 0.379923020000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.146919300000000, 0.343974400000000, 0.200954610000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.853080700000000, 0.843974400000000, 0.299045390000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.853080700000000, 0.656025600000000, 0.799045390000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.146919300000000, 0.156025600000000, 0.700954610000000 ] mass: 207.200000 - symbol: As # 9 coordinates: [ 0.112770310000000, 0.133255460000000, 0.939026600000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.887229690000000, 0.633255460000000, 0.560973400000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.887229690000000, 0.866744540000000, 0.060973400000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.112770310000000, 0.366744540000000, 0.439026600000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.385010050000000, 0.867385860000000, 0.129909780000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.614989950000000, 0.367385860000000, 0.370090220000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.614989950000000, 0.132614140000000, 0.870090220000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.385010050000000, 0.632614140000000, 0.629909780000000 ] mass: 74.921600 - symbol: O # 17 coordinates: [ 0.148053280000000, 0.344027370000000, 0.853225450000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.851946720000000, 0.844027370000000, 0.646774550000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.851946720000000, 0.655972630000000, 0.146774550000000 ] mass: 15.999400 - 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[ 0.000000000000000, 5.667969870000000, 0.000000000000000 ] # b - [ -4.432069470000000, 0.000000000000000, 12.798712360000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.359284920000000, 0.657531280000000, 0.879923020000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.640715080000000, 0.157531280000000, 0.620076980000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.640715080000000, 0.342468720000000, 0.120076980000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.359284920000000, 0.842468720000000, 0.379923020000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.146919300000000, 0.343974400000000, 0.200954610000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.853080700000000, 0.843974400000000, 0.299045390000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.853080700000000, 0.656025600000000, 0.799045390000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.146919300000000, 0.156025600000000, 0.700954610000000 ] mass: 207.200000 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.112770310000000, 0.133255460000000, 0.939026600000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.887229690000000, 0.633255460000000, 0.560973400000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.887229690000000, 0.866744540000000, 0.060973400000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.112770310000000, 0.366744540000000, 0.439026600000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.385010050000000, 0.867385860000000, 0.129909780000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.614989950000000, 0.367385860000000, 0.370090220000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.614989950000000, 0.132614140000000, 0.870090220000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.385010050000000, 0.632614140000000, 0.629909780000000 ] mass: 74.921600 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.148053280000000, 0.344027370000000, 0.853225450000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.851946720000000, 0.844027370000000, 0.646774550000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.851946720000000, 0.655972630000000, 0.146774550000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.148053280000000, 0.155972630000000, 0.353225450000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.120434640000000, 0.883243920000000, 0.861101280000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.879565360000000, 0.383243920000000, 0.638898720000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.879565360000000, 0.116756080000000, 0.138898720000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.120434640000000, 0.616756080000000, 0.361101280000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.323747280000000, 0.112966130000000, 0.033233290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.676252720000000, 0.612966130000000, 0.466766710000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.676252720000000, 0.887033870000000, 0.966766710000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.323747280000000, 0.387033870000000, 0.533233290000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.253548230000000, 0.941635880000000, 0.204115580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.746451770000000, 0.441635880000000, 0.295884420000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.746451770000000, 0.058364120000000, 0.795884420000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.253548230000000, 0.558364120000000, 0.704115580000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.569721690000000, 0.000590620000000, 0.204262520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.430278310000000, 0.500590620000000, 0.295737480000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.430278310000000, 0.999409380000000, 0.795737480000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.569721690000000, 0.499409380000000, 0.704262520000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 17.045667640000001, 0.000000000000000, 0.129649240000000 ] # a - [ 0.000000000000000, 11.335939740000001, 0.000000000000000 ] # b - [ -4.432069470000000, 0.000000000000000, 12.798712360000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.179642460000000, 0.328765640000000, 0.879923020000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.679642460000000, 0.328765640000000, 0.879923020000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.179642460000000, 0.828765640000000, 0.879923020000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.679642460000000, 0.828765640000000, 0.879923020000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.320357540000000, 0.078765640000000, 0.620076980000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.820357540000000, 0.078765640000000, 0.620076980000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.320357540000000, 0.578765640000000, 0.620076980000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.820357540000000, 0.578765640000000, 0.620076980000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.320357540000000, 0.171234360000000, 0.120076980000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.820357540000000, 0.171234360000000, 0.120076980000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.320357540000000, 0.671234360000000, 0.120076980000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.820357540000000, 0.671234360000000, 0.120076980000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.179642460000000, 0.421234360000000, 0.379923020000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.679642460000000, 0.421234360000000, 0.379923020000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.179642460000000, 0.921234360000000, 0.379923020000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.679642460000000, 0.921234360000000, 0.379923020000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.073459650000000, 0.171987200000000, 0.200954610000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.573459650000000, 0.171987200000000, 0.200954610000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.073459650000000, 0.671987200000000, 0.200954610000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.573459650000000, 0.671987200000000, 0.200954610000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.426540350000000, 0.421987200000000, 0.299045390000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.926540350000000, 0.421987200000000, 0.299045390000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.426540350000000, 0.921987200000000, 0.299045390000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.926540350000000, 0.921987200000000, 0.299045390000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.426540350000000, 0.328012800000000, 0.799045390000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.926540350000000, 0.328012800000000, 0.799045390000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.426540350000000, 0.828012800000000, 0.799045390000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.926540350000000, 0.828012800000000, 0.799045390000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.073459650000000, 0.078012800000000, 0.700954610000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.573459650000000, 0.078012800000000, 0.700954610000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.073459650000000, 0.578012800000000, 0.700954610000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.573459650000000, 0.578012800000000, 0.700954610000000 ] mass: 207.200000 reduced_to: 29 - symbol: As # 33 coordinates: [ 0.056385155000000, 0.066627730000000, 0.939026600000000 ] mass: 74.921600 reduced_to: 33 - 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