# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c91b684-0691-45fb-bd1b-298b630efc6d/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 Li3TeHO4 / P2_1/m (11) / materials id 696949](https://mdr.nims.go.jp/datasets/c7caf908-9bbc-499c-b845-f7dbb4aa52ea) ## 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_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.402750180000000, 0.000000000000000, 0.016944010000000 ] # a - [ 0.000000000000000, 6.341008280000000, 0.000000000000000 ] # b - 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symbol: H # 10 coordinates: [ 0.544036990000000, 0.250000000000000, 0.975489400000000 ] mass: 1.007940 - symbol: O # 11 coordinates: [ 0.451227110000000, 0.750000000000000, 0.693416430000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.548772890000000, 0.250000000000000, 0.306583570000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.904554700000000, 0.524881560000000, 0.677846610000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.095445300000000, 0.024881560000000, 0.322153390000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.095445300000000, 0.475118440000000, 0.322153390000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.904554700000000, 0.975118440000000, 0.677846610000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.514645570000000, 0.750000000000000, 0.190397160000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.485354430000000, 0.250000000000000, 0.809602840000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.184830315714522, 0.000000000000000, 0.083095943871036 ] # a* - 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symbol: Te # 7 coordinates: [ 0.833358730000000, 0.750000000000000, 0.836679810000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.166641270000000, 0.250000000000000, 0.163320190000000 ] mass: 127.600000 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.455963010000000, 0.750000000000000, 0.024510600000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.544036990000000, 0.250000000000000, 0.975489400000000 ] mass: 1.007940 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.451227110000000, 0.750000000000000, 0.693416430000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.548772890000000, 0.250000000000000, 0.306583570000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.904554700000000, 0.524881560000000, 0.677846610000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.095445300000000, 0.024881560000000, 0.322153390000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.095445300000000, 0.475118440000000, 0.322153390000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.904554700000000, 0.975118440000000, 0.677846610000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.514645570000000, 0.750000000000000, 0.190397160000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.485354430000000, 0.250000000000000, 0.809602840000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.805500360000000, 0.000000000000000, 0.033888020000000 ] # a - [ 0.000000000000000, 12.682016559999999, 0.000000000000000 ] # b - [ -5.260961340000000, 0.000000000000000, 11.701956800000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.141917345000000, 0.375000000000000, 0.173840700000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.641917345000000, 0.375000000000000, 0.173840700000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.141917345000000, 0.875000000000000, 0.173840700000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.641917345000000, 0.875000000000000, 0.173840700000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Li # 32 coordinates: [ 0.628223625000000, 0.508739700000000, 0.831011025000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.128223625000000, 0.241260300000000, 0.331011025000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.628223625000000, 0.241260300000000, 0.331011025000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.128223625000000, 0.741260300000000, 0.331011025000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.628223625000000, 0.741260300000000, 0.331011025000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.128223625000000, 0.241260300000000, 0.831011025000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.628223625000000, 0.241260300000000, 0.831011025000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.128223625000000, 0.741260300000000, 0.831011025000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.628223625000000, 0.741260300000000, 0.831011025000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.371776375000000, 0.491260300000000, 0.168988975000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.871776375000000, 0.491260300000000, 0.168988975000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.371776375000000, 0.991260300000000, 0.168988975000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.871776375000000, 0.991260300000000, 0.168988975000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.371776375000000, 0.491260300000000, 0.668988975000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 46 coordinates: [ 0.871776375000000, 0.491260300000000, 0.668988975000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 47 coordinates: [ 0.371776375000000, 0.991260300000000, 0.668988975000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 48 coordinates: [ 0.871776375000000, 0.991260300000000, 0.668988975000000 ] mass: 6.941000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.416679365000000, 0.375000000000000, 0.418339905000000 ] mass: 127.600000 reduced_to: 49 - 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