# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3abd33d-dd9d-4f45-8c37-d21389997cc2/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 TeO2 / Pbca (61) / materials id 2125](https://mdr.nims.go.jp/datasets/23839199-4ec1-47b9-910d-8e580c2e2f3d) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.334217910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.700201510000000, 0.000000000000000 ] # b - 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symbol: Te # 126 coordinates: [ 0.827328460000000, 0.687117585000000, 0.620603060000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 127 coordinates: [ 0.327328460000000, 0.062882415000000, 0.379396940000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 128 coordinates: [ 0.660661793333333, 0.062882415000000, 0.379396940000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 129 coordinates: [ 0.993995126666667, 0.062882415000000, 0.379396940000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 130 coordinates: [ 0.327328460000000, 0.562882415000000, 0.379396940000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 131 coordinates: [ 0.660661793333333, 0.562882415000000, 0.379396940000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 132 coordinates: [ 0.993995126666667, 0.562882415000000, 0.379396940000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 133 coordinates: [ 0.172671540000000, 0.437117585000000, 0.879396940000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 134 coordinates: [ 0.506004873333333, 0.437117585000000, 0.879396940000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 135 coordinates: [ 0.839338206666667, 0.437117585000000, 0.879396940000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 136 coordinates: [ 0.172671540000000, 0.937117585000000, 0.879396940000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 137 coordinates: [ 0.506004873333333, 0.937117585000000, 0.879396940000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 138 coordinates: [ 0.839338206666667, 0.937117585000000, 0.879396940000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 139 coordinates: [ 0.006004873333333, 0.312882415000000, 0.120603060000000 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 140 coordinates: [ 0.339338206666667, 0.312882415000000, 0.120603060000000 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 141 coordinates: [ 0.672671540000000, 0.312882415000000, 0.120603060000000 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 142 coordinates: [ 0.006004873333333, 0.812882415000000, 0.120603060000000 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 143 coordinates: [ 0.339338206666667, 0.812882415000000, 0.120603060000000 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 144 coordinates: [ 0.672671540000000, 0.812882415000000, 0.120603060000000 ] mass: 127.600000 reduced_to: 139born_effective_charge:- # 1 (O) - [ -2.423787640000000, -1.457496690000000, -0.111834740000000 ] - [ -2.252581610000000, -3.531833520000000, 0.356309020000000 ] - [ -0.339869120000000, 0.086170310000000, -1.591600900000000 ]- # 2 (O) - [ -2.423787640000000, 1.457496690000000, 0.111834740000000 ] - [ 2.252581610000000, -3.531833520000000, 0.356309020000000 ] - [ 0.339869120000000, 0.086170310000000, -1.591600900000000 ]- # 3 (O) - [ -2.423787640000000, 1.457496690000000, -0.111834740000000 ] - [ 2.252581610000000, -3.531833520000000, -0.356309020000000 ] - [ -0.339869120000000, -0.086170310000000, -1.591600900000000 ]- # 4 (O) - 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