# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b54ea82-7721-4ef1-ba0b-879511d3c8ad/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 CsErTa6Cl18 / P-31c (163) / materials id 568606](https://mdr.nims.go.jp/datasets/bb202a07-2460-422c-83fa-f2eb8cf268cb) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.191270570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.595635280000000, 7.959873800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.100828780000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 - symbol: Er # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 167.259000 - symbol: Ta # 5 coordinates: [ 0.041218550000000, 0.196613920000000, 0.068094150000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.155395360000000, 0.958781450000000, 0.068094150000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.803386080000000, 0.958781450000000, 0.431905850000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.844604640000000, 0.041218550000000, 0.931905850000000 ] mass: 180.947880 - symbol: Ta # 9 coordinates: [ 0.844604640000000, 0.803386080000000, 0.568094150000000 ] mass: 180.947880 - symbol: Ta # 10 coordinates: [ 0.196613920000000, 0.041218550000000, 0.568094150000000 ] mass: 180.947880 - symbol: Ta # 11 coordinates: [ 0.958781450000000, 0.155395360000000, 0.568094150000000 ] mass: 180.947880 - symbol: Ta # 12 coordinates: [ 0.041218550000000, 0.844604640000000, 0.431905850000000 ] mass: 180.947880 - symbol: Ta # 13 coordinates: [ 0.155395360000000, 0.196613920000000, 0.431905850000000 ] mass: 180.947880 - symbol: Ta # 14 coordinates: [ 0.196613920000000, 0.155395360000000, 0.931905850000000 ] mass: 180.947880 - symbol: Ta # 15 coordinates: [ 0.803386080000000, 0.844604640000000, 0.068094150000000 ] mass: 180.947880 - symbol: Ta # 16 coordinates: [ 0.958781450000000, 0.803386080000000, 0.931905850000000 ] mass: 180.947880 - symbol: Cl # 17 coordinates: [ 0.188010760000000, 0.951455920000000, 0.838295600000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.861112420000000, 0.579874610000000, 0.499074600000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.236554830000000, 0.188010760000000, 0.161704400000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.718762180000000, 0.579874610000000, 0.000925400000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.188010760000000, 0.236554830000000, 0.661704400000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.281237820000000, 0.861112420000000, 0.500925400000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.718762180000000, 0.138887580000000, 0.499074600000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.359175350000000, 0.910884530000000, 0.161436380000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.138887580000000, 0.420125390000000, 0.500925400000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.640824650000000, 0.089115470000000, 0.838563620000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.448290820000000, 0.359175350000000, 0.838563620000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.811989240000000, 0.048544080000000, 0.161704400000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.579874610000000, 0.861112420000000, 0.999074600000000 ] mass: 35.453000 - 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symbol: Er # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.041218550000000, 0.196613920000000, 0.068094150000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.155395360000000, 0.958781450000000, 0.068094150000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.803386080000000, 0.958781450000000, 0.431905850000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.844604640000000, 0.041218550000000, 0.931905850000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.844604640000000, 0.803386080000000, 0.568094150000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.196613920000000, 0.041218550000000, 0.568094150000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.958781450000000, 0.155395360000000, 0.568094150000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.041218550000000, 0.844604640000000, 0.431905850000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.155395360000000, 0.196613920000000, 0.431905850000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.196613920000000, 0.155395360000000, 0.931905850000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.803386080000000, 0.844604640000000, 0.068094150000000 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.958781450000000, 0.803386080000000, 0.931905850000000 ] mass: 180.947880 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.188010760000000, 0.951455920000000, 0.838295600000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.861112420000000, 0.579874610000000, 0.499074600000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.236554830000000, 0.188010760000000, 0.161704400000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.718762180000000, 0.579874610000000, 0.000925400000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.188010760000000, 0.236554830000000, 0.661704400000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.281237820000000, 0.861112420000000, 0.500925400000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.718762180000000, 0.138887580000000, 0.499074600000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.359175350000000, 0.910884530000000, 0.161436380000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.138887580000000, 0.420125390000000, 0.500925400000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.640824650000000, 0.089115470000000, 0.838563620000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.448290820000000, 0.359175350000000, 0.838563620000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.811989240000000, 0.048544080000000, 0.161704400000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.579874610000000, 0.861112420000000, 0.999074600000000 ] mass: 35.453000 reduced_to: 29 - 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symbol: Cl # 48 coordinates: [ 0.910884530000000, 0.551709180000000, 0.838563620000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.579874610000000, 0.718762180000000, 0.500925400000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.861112420000000, 0.281237820000000, 0.000925400000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.763445170000000, 0.811989240000000, 0.838295600000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.089115470000000, 0.448290820000000, 0.161436380000000 ] mass: 35.453000 reduced_to: 52supercell: lattice: - [ 9.191270570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.595635280000000, 7.959873800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.100828780000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.041218550000000, 0.196613920000000, 0.068094150000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.155395360000000, 0.958781450000000, 0.068094150000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.803386080000000, 0.958781450000000, 0.431905850000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.844604640000000, 0.041218550000000, 0.931905850000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.844604640000000, 0.803386080000000, 0.568094150000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.196613920000000, 0.041218550000000, 0.568094150000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.958781450000000, 0.155395360000000, 0.568094150000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.041218550000000, 0.844604640000000, 0.431905850000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.155395360000000, 0.196613920000000, 0.431905850000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.196613920000000, 0.155395360000000, 0.931905850000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.803386080000000, 0.844604640000000, 0.068094150000000 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.958781450000000, 0.803386080000000, 0.931905850000000 ] mass: 180.947880 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.188010760000000, 0.951455920000000, 0.838295600000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.861112420000000, 0.579874610000000, 0.499074600000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.236554830000000, 0.188010760000000, 0.161704400000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.718762180000000, 0.579874610000000, 0.000925400000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.188010760000000, 0.236554830000000, 0.661704400000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.281237820000000, 0.861112420000000, 0.500925400000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.718762180000000, 0.138887580000000, 0.499074600000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.359175350000000, 0.910884530000000, 0.161436380000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.138887580000000, 0.420125390000000, 0.500925400000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.640824650000000, 0.089115470000000, 0.838563620000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.448290820000000, 0.359175350000000, 0.838563620000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.811989240000000, 0.048544080000000, 0.161704400000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.579874610000000, 0.861112420000000, 0.999074600000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.089115470000000, 0.640824650000000, 0.338563620000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.138887580000000, 0.718762180000000, 0.999074600000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.420125390000000, 0.281237820000000, 0.499074600000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.048544080000000, 0.236554830000000, 0.838295600000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.281237820000000, 0.420125390000000, 0.999074600000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.811989240000000, 0.763445170000000, 0.338295600000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.951455920000000, 0.188010760000000, 0.338295600000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.359175350000000, 0.448290820000000, 0.338563620000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.763445170000000, 0.951455920000000, 0.661704400000000 ] mass: 35.453000 reduced_to: 38 - 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