# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6cdd646-34bb-4afb-8fd6-a2aa732f4e05/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 NaClO3 / P2_13 (198) / materials id 23330](https://mdr.nims.go.jp/datasets/7baa5d24-0dee-4884-bd9e-e135b3546b6f) ## 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_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.554843370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.554843370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.554843370000000 ] # c points: - symbol: O # 1 coordinates: [ 0.700060520000000, 0.907411410000000, 0.502897150000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.200060520000000, 0.592588590000000, 0.497102850000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.299939480000000, 0.407411410000000, 0.997102850000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.592588590000000, 0.497102850000000, 0.200060520000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.997102850000000, 0.299939480000000, 0.407411410000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.497102850000000, 0.200060520000000, 0.592588590000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.907411410000000, 0.502897150000000, 0.700060520000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.502897150000000, 0.700060520000000, 0.907411410000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.799939480000000, 0.092588590000000, 0.002897150000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.002897150000000, 0.799939480000000, 0.092588590000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.092588590000000, 0.002897150000000, 0.799939480000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.407411410000000, 0.997102850000000, 0.299939480000000 ] mass: 15.999400 - symbol: Na # 13 coordinates: [ 0.569632490000000, 0.569632490000000, 0.569632490000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.930367510000000, 0.430367510000000, 0.069632490000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.069632490000000, 0.930367510000000, 0.430367510000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.430367510000000, 0.069632490000000, 0.930367510000000 ] mass: 22.989769 - symbol: Cl # 17 coordinates: [ 0.915141990000000, 0.915141990000000, 0.915141990000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.584858010000000, 0.084858010000000, 0.415141990000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.415141990000000, 0.584858010000000, 0.084858010000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.084858010000000, 0.415141990000000, 0.584858010000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.152558946652603, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152558946652603, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152558946652603 ] # c*unit_cell: lattice: - [ 6.554843370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.554843370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.554843370000000 ] # c points: - symbol: O # 1 coordinates: [ 0.700060520000000, 0.907411410000000, 0.502897150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.200060520000000, 0.592588590000000, 0.497102850000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.299939480000000, 0.407411410000000, 0.997102850000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.592588590000000, 0.497102850000000, 0.200060520000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.997102850000000, 0.299939480000000, 0.407411410000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.497102850000000, 0.200060520000000, 0.592588590000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.907411410000000, 0.502897150000000, 0.700060520000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.502897150000000, 0.700060520000000, 0.907411410000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.799939480000000, 0.092588590000000, 0.002897150000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.002897150000000, 0.799939480000000, 0.092588590000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.092588590000000, 0.002897150000000, 0.799939480000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.407411410000000, 0.997102850000000, 0.299939480000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.569632490000000, 0.569632490000000, 0.569632490000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.930367510000000, 0.430367510000000, 0.069632490000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.069632490000000, 0.930367510000000, 0.430367510000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.430367510000000, 0.069632490000000, 0.930367510000000 ] mass: 22.989769 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.915141990000000, 0.915141990000000, 0.915141990000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.584858010000000, 0.084858010000000, 0.415141990000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.415141990000000, 0.584858010000000, 0.084858010000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.084858010000000, 0.415141990000000, 0.584858010000000 ] mass: 35.453000 reduced_to: 20supercell: lattice: - [ 6.554843370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.554843370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.554843370000000 ] # c points: - symbol: O # 1 coordinates: [ 0.700060520000000, 0.907411410000000, 0.502897150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.200060520000000, 0.592588590000000, 0.497102850000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.299939480000000, 0.407411410000000, 0.997102850000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.592588590000000, 0.497102850000000, 0.200060520000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.997102850000000, 0.299939480000000, 0.407411410000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.497102850000000, 0.200060520000000, 0.592588590000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.907411410000000, 0.502897150000000, 0.700060520000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.502897150000000, 0.700060520000000, 0.907411410000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.799939480000000, 0.092588590000000, 0.002897150000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.002897150000000, 0.799939480000000, 0.092588590000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.092588590000000, 0.002897150000000, 0.799939480000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.407411410000000, 0.997102850000000, 0.299939480000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.569632490000000, 0.569632490000000, 0.569632490000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.930367510000000, 0.430367510000000, 0.069632490000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.069632490000000, 0.930367510000000, 0.430367510000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.430367510000000, 0.069632490000000, 0.930367510000000 ] mass: 22.989769 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.915141990000000, 0.915141990000000, 0.915141990000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.584858010000000, 0.084858010000000, 0.415141990000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.415141990000000, 0.584858010000000, 0.084858010000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.084858010000000, 0.415141990000000, 0.584858010000000 ] mass: 35.453000 reduced_to: 20born_effective_charge:- # 1 (O) - [ -1.119828060000000, 0.779977590000000, -0.458767570000000 ] - [ 0.316288700000000, -1.383354920000000, 0.395291100000000 ] - [ -0.183211610000000, 0.269594550000000, -0.877199740000000 ]- # 2 (O) - [ -1.119828060000000, -0.779977590000000, 0.458767570000000 ] - [ -0.316288700000000, -1.383354920000000, 0.395291100000000 ] - [ 0.183211610000000, 0.269594550000000, -0.877199740000000 ]- # 3 (O) - [ -1.119828060000000, -0.779977590000000, -0.458767570000000 ] - [ -0.316288700000000, -1.383354920000000, -0.395291100000000 ] - [ -0.183211610000000, -0.269594550000000, -0.877199740000000 ]- # 4 (O) - [ -1.383354920000000, 0.395291100000000, -0.316288700000000 ] - [ 0.269594550000000, -0.877199740000000, 0.183211610000000 ] - [ -0.779977590000000, 0.458767570000000, -1.119828060000000 ]- # 5 (O) - [ -0.877199740000000, -0.183211610000000, -0.269594550000000 ] - [ -0.458767570000000, -1.119828060000000, -0.779977590000000 ] - [ -0.395291100000000, -0.316288700000000, -1.383354920000000 ]- # 6 (O) - [ -0.877199740000000, 0.183211610000000, 0.269594550000000 ] - [ 0.458767570000000, -1.119828060000000, -0.779977590000000 ] - [ 0.395291100000000, -0.316288700000000, -1.383354920000000 ]- # 7 (O) - [ -1.383354920000000, 0.395291100000000, 0.316288700000000 ] - [ 0.269594550000000, -0.877199740000000, -0.183211610000000 ] - [ 0.779977590000000, -0.458767570000000, -1.119828060000000 ]- # 8 (O) - [ -0.877199740000000, -0.183211610000000, 0.269594550000000 ] - [ -0.458767570000000, -1.119828060000000, 0.779977590000000 ] - [ 0.395291100000000, 0.316288700000000, -1.383354920000000 ]- # 9 (O) - [ -1.119828060000000, 0.779977590000000, 0.458767570000000 ] - [ 0.316288700000000, -1.383354920000000, -0.395291100000000 ] - [ 0.183211610000000, -0.269594550000000, -0.877199740000000 ]- # 10 (O) - [ -0.877199740000000, 0.183211610000000, -0.269594550000000 ] - [ 0.458767570000000, -1.119828060000000, 0.779977590000000 ] - [ -0.395291100000000, 0.316288700000000, -1.383354920000000 ]- # 11 (O) - [ -1.383354920000000, -0.395291100000000, 0.316288700000000 ] - [ -0.269594550000000, -0.877199740000000, 0.183211610000000 ] - [ 0.779977590000000, 0.458767570000000, -1.119828060000000 ]- # 12 (O) - [ -1.383354920000000, -0.395291100000000, -0.316288700000000 ] - [ -0.269594550000000, -0.877199740000000, -0.183211610000000 ] - [ -0.779977590000000, -0.458767570000000, -1.119828060000000 ]- # 13 (Na) - [ 1.158172030000000, -0.083478560000000, 0.113637780000000 ] - [ 0.113637780000000, 1.158172030000000, -0.083478560000000 ] - [ -0.083478560000000, 0.113637780000000, 1.158172030000000 ]- # 14 (Na) - [ 1.158172030000000, -0.083478560000000, -0.113637780000000 ] - [ 0.113637780000000, 1.158172030000000, 0.083478560000000 ] - [ 0.083478560000000, -0.113637780000000, 1.158172030000000 ]- # 15 (Na) - [ 1.158172030000000, 0.083478560000000, -0.113637780000000 ] - [ -0.113637780000000, 1.158172030000000, -0.083478560000000 ] - [ 0.083478560000000, 0.113637780000000, 1.158172030000000 ]- # 16 (Na) - [ 1.158172030000000, 0.083478560000000, 0.113637780000000 ] - [ -0.113637780000000, 1.158172030000000, 0.083478560000000 ] - [ -0.083478560000000, -0.113637780000000, 1.158172030000000 ]- # 17 (Cl) - [ 2.222210680000000, -0.556149760000000, -0.419256340000000 ] - [ -0.419256340000000, 2.222210690000000, -0.556149760000000 ] - [ -0.556149760000000, -0.419256340000000, 2.222210680000000 ]- # 18 (Cl) - [ 2.222210680000000, -0.556149760000000, 0.419256340000000 ] - [ -0.419256340000000, 2.222210690000000, 0.556149760000000 ] - [ 0.556149760000000, 0.419256340000000, 2.222210680000000 ]- # 19 (Cl) - 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