# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b1ecc8d-44ec-40d4-93c0-a2044de89ddf/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 BaSi4O9 / P-6c2 (188) / materials id 9478](https://mdr.nims.go.jp/datasets/ca565b7e-9702-4c13-b3d3-ff71d18335f0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-6c2" number: 188 Hall_symbol: "P -6c 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.514946850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.257473430000000, 5.642109480000000, 0.000000000000000 ] # b - 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symbol: O # 67 coordinates: [ 0.330388350000000, 0.778051000000000, 0.893472500000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.830388350000000, 0.778051000000000, 0.893472500000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.221949000000000, 0.052337345000000, 0.606527500000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.721949000000000, 0.052337345000000, 0.606527500000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.221949000000000, 0.552337345000000, 0.606527500000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.721949000000000, 0.552337345000000, 0.606527500000000 ] mass: 15.999400 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.150735420000000, 0.106322480000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.650735420000000, 0.106322480000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.150735420000000, 0.606322480000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.650735420000000, 0.606322480000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.455587060000000, 0.349264580000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.955587060000000, 0.349264580000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.455587060000000, 0.849264580000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.955587060000000, 0.849264580000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.393677520000000, 0.044412940000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.893677520000000, 0.044412940000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.393677520000000, 0.544412940000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.893677520000000, 0.544412940000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.455587060000000, 0.106322480000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.955587060000000, 0.106322480000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.455587060000000, 0.606322480000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.955587060000000, 0.606322480000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.150735420000000, 0.044412940000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.650735420000000, 0.044412940000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.150735420000000, 0.544412940000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.650735420000000, 0.544412940000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.393677520000000, 0.349264580000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 94 coordinates: [ 0.893677520000000, 0.349264580000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 95 coordinates: [ 0.393677520000000, 0.849264580000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 96 coordinates: [ 0.893677520000000, 0.849264580000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.632731250000000, 0.180364530000000, 0.571151980000000 ] - [ 0.227964520000000, -1.823331360000000, -0.220860900000000 ] - [ 0.559649260000000, -0.189158790000000, -2.105175410000000 ]- # 2 (O) - [ -1.598869667623039, 0.208414526394233, -0.094304839337107 ] - [ 0.160814536296682, -1.857192942376961, -0.605062574123299 ] - [ -0.116008312018099, -0.579249871532773, -2.105175410000000 ]- # 3 (O) - [ -1.952492997683078, -0.043349988788114, -0.476847140662893 ] - [ 0.004250000930202, -1.503569612316923, -0.384201673956154 ] - [ -0.443640946955247, -0.390091081532773, -2.105175410000000 ]- # 4 (O) - [ -1.598869667253648, -0.208414526394233, -0.094304839337107 ] - [ -0.160814535838834, -1.857192942746352, 0.605062573956154 ] - [ -0.116008313044753, 0.579249871532773, -2.105175410000000 ]- # 5 (O) - [ -1.952492997683078, -0.043349988788114, 0.476847140662893 ] - 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[ 0.000000000000000, 0.000000000000000, 3.052235770000000 ]- # 21 (Si) - [ 3.489540346416833, -0.146418455669705, 0.000000000000000 ] - [ -0.186749214917484, 3.122974373583167, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.052235770000000 ]- # 22 (Si) - [ 3.358881700464693, -0.262185020000000, 0.000000000000000 ] - [ -0.221854259813459, 3.253633019535307, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.052235770000000 ]- # 23 (Si) - [ 3.489540346157322, 0.146418455669705, 0.000000000000000 ] - [ 0.186749215567181, 3.122974373842677, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.052235770000000 ]- # 24 (Si) - [ 3.070350033431596, 0.055270424614420, 0.000000000000000 ] - [ 0.095601183885069, 3.542164686568404, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.052235770000000 ]- # 25 (Si) - [ 3.808659210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.808659210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.434046260000000 ]- # 26 (Si) - 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