# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4189fa0-4678-4bbc-8add-90659b0145fb/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 Sb6Pb6S17 / P2_12_12 (18) / materials id 630376](https://mdr.nims.go.jp/datasets/e62ac630-638b-40e4-a56f-14c559c453e7) ## 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_12_12" number: 18 Hall_symbol: "P 2 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 15.237088679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.765241920000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.930020310000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.830628230000000, 0.399500240000000, 0.503678320000000 ] mass: 121.760000 - symbol: Sb # 2 coordinates: [ 0.435148890000000, 0.929695010000000, 0.511790280000000 ] mass: 121.760000 - symbol: Sb # 3 coordinates: [ 0.935148890000000, 0.570304990000000, 0.488209720000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.554641840000000, 0.761279340000000, 0.507454800000000 ] mass: 121.760000 - symbol: Sb # 5 coordinates: [ 0.064851110000000, 0.429695010000000, 0.488209720000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.564851110000000, 0.070304990000000, 0.511790280000000 ] mass: 121.760000 - symbol: Sb # 7 coordinates: [ 0.330628230000000, 0.100499760000000, 0.496321680000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.669371770000000, 0.899500240000000, 0.496321680000000 ] mass: 121.760000 - symbol: Sb # 9 coordinates: [ 0.054641840000000, 0.738720660000000, 0.492545200000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.445358160000000, 0.238720660000000, 0.507454800000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.945358160000000, 0.261279340000000, 0.492545200000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.169371770000000, 0.600499760000000, 0.503678320000000 ] mass: 121.760000 - symbol: Pb # 13 coordinates: [ 0.188052210000000, 0.294075760000000, 0.003166080000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.081929730000000, 0.125980420000000, 0.997184130000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.811947790000000, 0.705924240000000, 0.003166080000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.801834850000000, 0.037751630000000, 0.991619080000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.698165150000000, 0.537751630000000, 0.008380920000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.418070270000000, 0.625980420000000, 0.002815870000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.918070270000000, 0.874019580000000, 0.997184130000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.688052210000000, 0.205924240000000, 0.996833920000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.301834850000000, 0.462248370000000, 0.008380920000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.581929730000000, 0.374019580000000, 0.002815870000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.198165150000000, 0.962248370000000, 0.991619080000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.311947790000000, 0.794075760000000, 0.996833920000000 ] mass: 207.200000 - symbol: S # 25 coordinates: [ 0.478619630000000, 0.849863540000000, 0.986004830000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.286852010000000, 0.885782060000000, 0.491641540000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.776750170000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.786852010000000, 0.614217940000000, 0.508358460000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.621838920000000, 0.994239200000000, 0.985212370000000 ] mass: 32.065000 - 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[ 0.000000000000000, 0.043926614244388, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.254451611218264 ] # c*unit_cell: lattice: - [ 15.237088679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.765241920000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.930020310000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.830628230000000, 0.399500240000000, 0.503678320000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.435148890000000, 0.929695010000000, 0.511790280000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.935148890000000, 0.570304990000000, 0.488209720000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.554641840000000, 0.761279340000000, 0.507454800000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.064851110000000, 0.429695010000000, 0.488209720000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.564851110000000, 0.070304990000000, 0.511790280000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.330628230000000, 0.100499760000000, 0.496321680000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.669371770000000, 0.899500240000000, 0.496321680000000 ] mass: 121.760000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.054641840000000, 0.738720660000000, 0.492545200000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.445358160000000, 0.238720660000000, 0.507454800000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.945358160000000, 0.261279340000000, 0.492545200000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.169371770000000, 0.600499760000000, 0.503678320000000 ] mass: 121.760000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.188052210000000, 0.294075760000000, 0.003166080000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.081929730000000, 0.125980420000000, 0.997184130000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.811947790000000, 0.705924240000000, 0.003166080000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.801834850000000, 0.037751630000000, 0.991619080000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.698165150000000, 0.537751630000000, 0.008380920000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.418070270000000, 0.625980420000000, 0.002815870000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.918070270000000, 0.874019580000000, 0.997184130000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.688052210000000, 0.205924240000000, 0.996833920000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.301834850000000, 0.462248370000000, 0.008380920000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.581929730000000, 0.374019580000000, 0.002815870000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.198165150000000, 0.962248370000000, 0.991619080000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.311947790000000, 0.794075760000000, 0.996833920000000 ] mass: 207.200000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.478619630000000, 0.849863540000000, 0.986004830000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.286852010000000, 0.885782060000000, 0.491641540000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.776750170000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.786852010000000, 0.614217940000000, 0.508358460000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.621838920000000, 0.994239200000000, 0.985212370000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.223249830000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.213147990000000, 0.385782060000000, 0.508358460000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.186053420000000, 0.054270360000000, 0.488864470000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.403391440000000, 0.721849740000000, 0.499450210000000 ] mass: 32.065000 reduced_to: 33 - 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symbol: S # 52 coordinates: [ 0.903579100000000, 0.191617400000000, 0.011618590000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.403579100000000, 0.308382600000000, 0.988381410000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.313946580000000, 0.554270360000000, 0.511135530000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.721285920000000, 0.833363780000000, 0.988491540000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.454592750000000, 0.429302330000000, 0.510713560000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.903391440000000, 0.778150260000000, 0.500549790000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.521380370000000, 0.150136460000000, 0.986004830000000 ] mass: 32.065000 reduced_to: 58supercell: lattice: - [ 15.237088679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.765241920000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.860040620000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.830628230000000, 0.399500240000000, 0.251839160000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.830628230000000, 0.399500240000000, 0.751839160000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.435148890000000, 0.929695010000000, 0.255895140000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.435148890000000, 0.929695010000000, 0.755895140000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 5 coordinates: [ 0.935148890000000, 0.570304990000000, 0.244104860000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.935148890000000, 0.570304990000000, 0.744104860000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 7 coordinates: [ 0.554641840000000, 0.761279340000000, 0.253727400000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.554641840000000, 0.761279340000000, 0.753727400000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 9 coordinates: [ 0.064851110000000, 0.429695010000000, 0.244104860000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.064851110000000, 0.429695010000000, 0.744104860000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.564851110000000, 0.070304990000000, 0.255895140000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.564851110000000, 0.070304990000000, 0.755895140000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 13 coordinates: [ 0.330628230000000, 0.100499760000000, 0.248160840000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.330628230000000, 0.100499760000000, 0.748160840000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 15 coordinates: [ 0.669371770000000, 0.899500240000000, 0.248160840000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.669371770000000, 0.899500240000000, 0.748160840000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 17 coordinates: [ 0.054641840000000, 0.738720660000000, 0.246272600000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.054641840000000, 0.738720660000000, 0.746272600000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 19 coordinates: [ 0.445358160000000, 0.238720660000000, 0.253727400000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.445358160000000, 0.238720660000000, 0.753727400000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 21 coordinates: [ 0.945358160000000, 0.261279340000000, 0.246272600000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.945358160000000, 0.261279340000000, 0.746272600000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 23 coordinates: [ 0.169371770000000, 0.600499760000000, 0.251839160000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 24 coordinates: [ 0.169371770000000, 0.600499760000000, 0.751839160000000 ] mass: 121.760000 reduced_to: 23 - symbol: Pb # 25 coordinates: [ 0.188052210000000, 0.294075760000000, 0.001583040000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.188052210000000, 0.294075760000000, 0.501583040000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.081929730000000, 0.125980420000000, 0.498592065000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.081929730000000, 0.125980420000000, 0.998592065000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 29 coordinates: [ 0.811947790000000, 0.705924240000000, 0.001583040000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.811947790000000, 0.705924240000000, 0.501583040000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.801834850000000, 0.037751630000000, 0.495809540000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.801834850000000, 0.037751630000000, 0.995809540000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.698165150000000, 0.537751630000000, 0.004190460000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.698165150000000, 0.537751630000000, 0.504190460000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.418070270000000, 0.625980420000000, 0.001407935000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.418070270000000, 0.625980420000000, 0.501407935000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 37 coordinates: [ 0.918070270000000, 0.874019580000000, 0.498592065000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.918070270000000, 0.874019580000000, 0.998592065000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.688052210000000, 0.205924240000000, 0.498416960000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.688052210000000, 0.205924240000000, 0.998416960000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 41 coordinates: [ 0.301834850000000, 0.462248370000000, 0.004190460000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.301834850000000, 0.462248370000000, 0.504190460000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.581929730000000, 0.374019580000000, 0.001407935000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.581929730000000, 0.374019580000000, 0.501407935000000 ] mass: 207.200000 reduced_to: 43 - 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