# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10a0807b-be25-469f-8a01-990fea20b23b/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 Ba8Bi4H2O / I4/mmm (139) / materials id 865213](https://mdr.nims.go.jp/datasets/0bbec5a0-c7fa-4a5a-a8d6-cd977226fc9c) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Bi # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.932671330000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.932671330000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.932671330000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.932671330000000 ] mass: 208.980400 reduced_to: 77 - symbol: H # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.229462440000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.229462440000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.229462440000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.229462440000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.270537560000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270537560000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.270537560000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.270537560000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729462440000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.729462440000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729462440000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.729462440000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.770537560000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.770537560000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.770537560000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.770537560000000 ] mass: 1.007940 reduced_to: 101 - symbol: O # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113born_effective_charge:- # 1 (Ba) - [ 3.187754320000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.075131470000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.349148860000000 ]- # 2 (Ba) - [ 4.075131470000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.187754320000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.349148860000000 ]- # 3 (Ba) - [ 4.630176070000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.630176070000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.610452780000000 ]- # 4 (Ba) - [ 3.927560260000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.927560260000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.458608650000000 ]- # 5 (Ba) - [ 2.446575170000000, -0.000000000000000, 0.000000000000000 ] - 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