# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71c8749e-dc2a-4e90-acc5-61bac4619961/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 CsTiAsO5 / Pna2_1 (33) / materials id 541956](https://mdr.nims.go.jp/datasets/ae609503-c5f9-45d3-ae0f-022f2de3d1cc) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.458213230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.835572830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.731343360000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.615527220000000, 0.714839760000000, 0.366114790000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.384472780000000, 0.285160240000000, 0.866114790000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.115527220000000, 0.785160240000000, 0.366114790000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.884472780000000, 0.214839760000000, 0.866114790000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.888636800000000, 0.807414280000000, 0.109327820000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.111363200000000, 0.192585720000000, 0.609327820000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.388636800000000, 0.692585720000000, 0.109327820000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.611363200000000, 0.307414280000000, 0.609327820000000 ] mass: 132.905452 - symbol: Ti # 9 coordinates: [ 0.628738650000000, 0.996973040000000, 0.031675750000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.371261350000000, 0.003026960000000, 0.531675750000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.128738650000000, 0.503026960000000, 0.031675750000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.871261350000000, 0.496973040000000, 0.531675750000000 ] mass: 47.867000 - symbol: Ti # 13 coordinates: [ 0.752781540000000, 0.238405740000000, 0.280805960000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.247218460000000, 0.761594260000000, 0.780805960000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.252781540000000, 0.261594260000000, 0.280805960000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.747218460000000, 0.738405740000000, 0.780805960000000 ] mass: 47.867000 - symbol: As # 17 coordinates: [ 0.500588280000000, 0.169062980000000, 0.285140570000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.499411720000000, 0.830937020000000, 0.785140570000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.000588280000000, 0.330937020000000, 0.285140570000000 ] mass: 74.921600 - 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symbol: Cs # 2 coordinates: [ 0.384472780000000, 0.285160240000000, 0.866114790000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.115527220000000, 0.785160240000000, 0.366114790000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.884472780000000, 0.214839760000000, 0.866114790000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.888636800000000, 0.807414280000000, 0.109327820000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.111363200000000, 0.192585720000000, 0.609327820000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.388636800000000, 0.692585720000000, 0.109327820000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.611363200000000, 0.307414280000000, 0.609327820000000 ] mass: 132.905452 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.628738650000000, 0.996973040000000, 0.031675750000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.371261350000000, 0.003026960000000, 0.531675750000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.128738650000000, 0.503026960000000, 0.031675750000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.871261350000000, 0.496973040000000, 0.531675750000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.752781540000000, 0.238405740000000, 0.280805960000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.247218460000000, 0.761594260000000, 0.780805960000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.252781540000000, 0.261594260000000, 0.280805960000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.747218460000000, 0.738405740000000, 0.780805960000000 ] mass: 47.867000 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.500588280000000, 0.169062980000000, 0.285140570000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.499411720000000, 0.830937020000000, 0.785140570000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.000588280000000, 0.330937020000000, 0.285140570000000 ] mass: 74.921600 reduced_to: 19 - 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symbol: O # 29 coordinates: [ 0.486279320000000, 0.038943370000000, 0.418843880000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.513720680000000, 0.961056630000000, 0.918843880000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.986279320000000, 0.461056630000000, 0.418843880000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.013720680000000, 0.538943370000000, 0.918843880000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.604724800000000, 0.305756180000000, 0.308980020000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.395275200000000, 0.694243820000000, 0.808980020000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.104724800000000, 0.194243820000000, 0.308980020000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.895275200000000, 0.805756180000000, 0.808980020000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.399045350000000, 0.313784150000000, 0.260625120000000 ] mass: 15.999400 reduced_to: 37 - 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symbol: O # 56 coordinates: [ 0.608517090000000, 0.293886730000000, 0.002953560000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.743987410000000, 0.952779930000000, 0.660148190000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.256012590000000, 0.047220070000000, 0.160148190000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.243987410000000, 0.547220070000000, 0.660148190000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.756012590000000, 0.452779930000000, 0.160148190000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.746771340000000, 0.041751400000000, 0.414693370000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.253228660000000, 0.958248600000000, 0.914693370000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.246771340000000, 0.458248600000000, 0.414693370000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.753228660000000, 0.541751400000000, 0.914693370000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 13.458213230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.671145660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.731343360000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.615527220000000, 0.357419880000000, 0.366114790000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.615527220000000, 0.857419880000000, 0.366114790000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.384472780000000, 0.142580120000000, 0.866114790000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.384472780000000, 0.642580120000000, 0.866114790000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.115527220000000, 0.392580120000000, 0.366114790000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.115527220000000, 0.892580120000000, 0.366114790000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.884472780000000, 0.107419880000000, 0.866114790000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.884472780000000, 0.607419880000000, 0.866114790000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.888636800000000, 0.403707140000000, 0.109327820000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.888636800000000, 0.903707140000000, 0.109327820000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.111363200000000, 0.096292860000000, 0.609327820000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.111363200000000, 0.596292860000000, 0.609327820000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.388636800000000, 0.346292860000000, 0.109327820000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.388636800000000, 0.846292860000000, 0.109327820000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.611363200000000, 0.153707140000000, 0.609327820000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.611363200000000, 0.653707140000000, 0.609327820000000 ] mass: 132.905452 reduced_to: 15 - symbol: Ti # 17 coordinates: [ 0.628738650000000, 0.498486520000000, 0.031675750000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.628738650000000, 0.998486520000000, 0.031675750000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.371261350000000, 0.001513480000000, 0.531675750000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.371261350000000, 0.501513480000000, 0.531675750000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 21 coordinates: [ 0.128738650000000, 0.251513480000000, 0.031675750000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.128738650000000, 0.751513480000000, 0.031675750000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.871261350000000, 0.248486520000000, 0.531675750000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 24 coordinates: [ 0.871261350000000, 0.748486520000000, 0.531675750000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 25 coordinates: [ 0.752781540000000, 0.119202870000000, 0.280805960000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.752781540000000, 0.619202870000000, 0.280805960000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.247218460000000, 0.380797130000000, 0.780805960000000 ] mass: 47.867000 reduced_to: 27 - symbol: Ti # 28 coordinates: [ 0.247218460000000, 0.880797130000000, 0.780805960000000 ] mass: 47.867000 reduced_to: 27 - symbol: Ti # 29 coordinates: [ 0.252781540000000, 0.130797130000000, 0.280805960000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.252781540000000, 0.630797130000000, 0.280805960000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 31 coordinates: [ 0.747218460000000, 0.369202870000000, 0.780805960000000 ] mass: 47.867000 reduced_to: 31 - symbol: Ti # 32 coordinates: [ 0.747218460000000, 0.869202870000000, 0.780805960000000 ] mass: 47.867000 reduced_to: 31 - symbol: As # 33 coordinates: [ 0.500588280000000, 0.084531490000000, 0.285140570000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.500588280000000, 0.584531490000000, 0.285140570000000 ] mass: 74.921600 reduced_to: 33 - 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