# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/86e696a7-194c-4807-9f96-b6a0949da03e/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 LiNb(TeO4)3 / P2 (3) / materials id 758389](https://mdr.nims.go.jp/datasets/f57b223c-7222-456f-a798-573550d64a8d) ## 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: "P2" number: 3 Hall_symbol: "P 2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.928165640000000, 0.000000000000000, -0.051017390000000 ] # a - [ 0.000000000000000, 8.444918710000000, 0.000000000000000 ] # b - 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symbol: O # 123 coordinates: [ 0.144217360000000, 0.792977445000000, 0.089263785000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.644217360000000, 0.792977445000000, 0.089263785000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.144217360000000, 0.292977445000000, 0.589263785000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.644217360000000, 0.292977445000000, 0.589263785000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.144217360000000, 0.792977445000000, 0.589263785000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.644217360000000, 0.792977445000000, 0.589263785000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.133613070000000, 0.130626870000000, 0.059400735000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.633613070000000, 0.130626870000000, 0.059400735000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 131 coordinates: [ 0.133613070000000, 0.630626870000000, 0.059400735000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.633613070000000, 0.630626870000000, 0.059400735000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.133613070000000, 0.130626870000000, 0.559400735000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.633613070000000, 0.130626870000000, 0.559400735000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.133613070000000, 0.630626870000000, 0.559400735000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.633613070000000, 0.630626870000000, 0.559400735000000 ] mass: 15.999400 reduced_to: 129born_effective_charge:- # 1 (Li) - [ 1.260010450000000, 0.000000000000000, 0.041443770000000 ] - [ 0.000000000000000, 1.078507850000000, 0.000000000000000 ] - [ -0.111787750000000, 0.000000000000000, 1.306787430000000 ]- # 2 (Nb) - [ 5.132755810000000, 0.000000000000000, 0.509008680000000 ] - [ 0.000000000000000, 5.985138690000000, 0.000000000000000 ] - [ 0.122295350000000, 0.000000000000000, 6.183130130000000 ]- # 3 (Te) - 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