# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47708367-f776-4475-b9d8-34289eb0666c/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 YBr3 / C2/m (12) / materials id 754815](https://mdr.nims.go.jp/datasets/f1d9da9c-e5aa-4d62-b84f-6e0a3649543a) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.140424505846792, -0.081558495084117, 0.050634984493608 ] # a* - [ 0.140424505846792, 0.081558495084117, 0.050634984493608 ] # b* - [ -0.001510082274992, -0.000000000000000, 0.151842187297098 ] # c*unit_cell: lattice: - [ 7.095818220000000, 0.000000000000000, 0.070568460000000 ] # a - [ 0.000000000000000, 12.261138450000001, 0.000000000000000 ] # b - [ -2.366250460000000, 0.000000000000000, 6.562252460000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.500000000000000, 0.666618540000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.500000000000000, 0.333381460000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.000000000000000, 0.166618540000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 4 coordinates: [ 0.000000000000000, 0.833381460000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 2 - symbol: Br # 5 coordinates: [ 0.242422930000000, 0.820818730000000, 0.758805180000000 ] mass: 79.904000 reduced_to: 5 - 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symbol: Br # 96 coordinates: [ 0.871211465000000, 0.839590635000000, 0.879402590000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 97 coordinates: [ 0.358604430000000, 0.250000000000000, 0.122210775000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 98 coordinates: [ 0.858604430000000, 0.250000000000000, 0.122210775000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 99 coordinates: [ 0.358604430000000, 0.750000000000000, 0.122210775000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 100 coordinates: [ 0.858604430000000, 0.750000000000000, 0.122210775000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 101 coordinates: [ 0.358604430000000, 0.250000000000000, 0.622210775000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 102 coordinates: [ 0.858604430000000, 0.250000000000000, 0.622210775000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 103 coordinates: [ 0.358604430000000, 0.750000000000000, 0.622210775000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 104 coordinates: [ 0.858604430000000, 0.750000000000000, 0.622210775000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 105 coordinates: [ 0.141395570000000, 0.250000000000000, 0.377789225000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 106 coordinates: [ 0.641395570000000, 0.250000000000000, 0.377789225000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 107 coordinates: [ 0.141395570000000, 0.750000000000000, 0.377789225000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 108 coordinates: [ 0.641395570000000, 0.750000000000000, 0.377789225000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 109 coordinates: [ 0.141395570000000, 0.250000000000000, 0.877789225000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 110 coordinates: [ 0.641395570000000, 0.250000000000000, 0.877789225000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 111 coordinates: [ 0.141395570000000, 0.750000000000000, 0.877789225000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 112 coordinates: [ 0.641395570000000, 0.750000000000000, 0.877789225000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 113 coordinates: [ 0.128788535000000, 0.160409365000000, 0.120597410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 114 coordinates: [ 0.628788535000000, 0.160409365000000, 0.120597410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 115 coordinates: [ 0.128788535000000, 0.660409365000000, 0.120597410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 116 coordinates: [ 0.628788535000000, 0.660409365000000, 0.120597410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 117 coordinates: [ 0.128788535000000, 0.160409365000000, 0.620597410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 118 coordinates: [ 0.628788535000000, 0.160409365000000, 0.620597410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 119 coordinates: [ 0.128788535000000, 0.660409365000000, 0.620597410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 120 coordinates: [ 0.628788535000000, 0.660409365000000, 0.620597410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 121 coordinates: [ 0.128788535000000, 0.339590635000000, 0.120597410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 122 coordinates: [ 0.628788535000000, 0.339590635000000, 0.120597410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 123 coordinates: [ 0.128788535000000, 0.839590635000000, 0.120597410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 124 coordinates: [ 0.628788535000000, 0.839590635000000, 0.120597410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 125 coordinates: [ 0.128788535000000, 0.339590635000000, 0.620597410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 126 coordinates: [ 0.628788535000000, 0.339590635000000, 0.620597410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 127 coordinates: [ 0.128788535000000, 0.839590635000000, 0.620597410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 128 coordinates: [ 0.628788535000000, 0.839590635000000, 0.620597410000000 ] mass: 79.904000 reduced_to: 73born_effective_charge:- # 1 (Y) - [ 3.787305780000000, -0.000000000000000, -0.001808550000000 ] - [ -0.000000000000000, 3.795992840000000, -0.000000000000000 ] - [ -0.005865000000000, 0.000000000000000, 2.325567750000000 ]- # 2 (Y) - [ 3.787305780000000, -0.000000000000000, -0.001808550000000 ] - 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