# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e3a0a17-38b3-43ee-a72d-2e3c18f78acf/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 K2ZrO3 / Pnma (62) / materials id 18449](https://mdr.nims.go.jp/datasets/d9b4db3a-fb4a-476e-8406-95379ae22a7c) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.865129200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.479389319999999, 0.000000000000000 ] # b - 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symbol: K # 75 coordinates: [ 0.367233255000000, 0.585861920000000, 0.943983125000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.867233255000000, 0.585861920000000, 0.943983125000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.367233255000000, 0.914138080000000, 0.443983125000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 78 coordinates: [ 0.867233255000000, 0.914138080000000, 0.443983125000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 79 coordinates: [ 0.367233255000000, 0.914138080000000, 0.943983125000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 80 coordinates: [ 0.867233255000000, 0.914138080000000, 0.943983125000000 ] mass: 39.098300 reduced_to: 77 - symbol: Zr # 81 coordinates: [ 0.138872085000000, 0.750000000000000, 0.079514520000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 82 coordinates: [ 0.638872085000000, 0.750000000000000, 0.079514520000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 83 coordinates: [ 0.138872085000000, 0.750000000000000, 0.579514520000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 84 coordinates: [ 0.638872085000000, 0.750000000000000, 0.579514520000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 85 coordinates: [ 0.388872085000000, 0.750000000000000, 0.170485480000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 86 coordinates: [ 0.888872085000000, 0.750000000000000, 0.170485480000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 87 coordinates: [ 0.388872085000000, 0.750000000000000, 0.670485480000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 88 coordinates: [ 0.888872085000000, 0.750000000000000, 0.670485480000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 89 coordinates: [ 0.111127915000000, 0.250000000000000, 0.329514520000000 ] mass: 91.224000 reduced_to: 89 - symbol: Zr # 90 coordinates: [ 0.611127915000000, 0.250000000000000, 0.329514520000000 ] mass: 91.224000 reduced_to: 89 - symbol: Zr # 91 coordinates: [ 0.111127915000000, 0.250000000000000, 0.829514520000000 ] mass: 91.224000 reduced_to: 89 - symbol: Zr # 92 coordinates: [ 0.611127915000000, 0.250000000000000, 0.829514520000000 ] mass: 91.224000 reduced_to: 89 - symbol: Zr # 93 coordinates: [ 0.361127915000000, 0.250000000000000, 0.420485480000000 ] mass: 91.224000 reduced_to: 93 - symbol: Zr # 94 coordinates: [ 0.861127915000000, 0.250000000000000, 0.420485480000000 ] mass: 91.224000 reduced_to: 93 - symbol: Zr # 95 coordinates: [ 0.361127915000000, 0.250000000000000, 0.920485480000000 ] mass: 91.224000 reduced_to: 93 - symbol: Zr # 96 coordinates: [ 0.861127915000000, 0.250000000000000, 0.920485480000000 ] mass: 91.224000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -2.977865190000000, -0.037371400000000, 0.805902450000000 ] - [ -0.013314200000000, -2.003740120000000, -0.092160580000000 ] - [ 0.506663970000000, -0.074689350000000, -1.217342320000000 ]- # 2 (O) - [ -2.977865190000000, 0.037371400000000, -0.805902450000000 ] - [ 0.013314200000000, -2.003740120000000, -0.092160580000000 ] - [ -0.506663970000000, -0.074689350000000, -1.217342320000000 ]- # 3 (O) - [ -2.977865190000000, -0.037371400000000, -0.805902450000000 ] - [ -0.013314200000000, -2.003740120000000, 0.092160580000000 ] - [ -0.506663970000000, 0.074689350000000, -1.217342320000000 ]- # 4 (O) - [ -2.977865190000000, 0.037371400000000, 0.805902450000000 ] - [ 0.013314200000000, -2.003740120000000, 0.092160580000000 ] - [ 0.506663970000000, 0.074689350000000, -1.217342320000000 ]- # 5 (O) - [ -2.977865190000000, -0.037371400000000, 0.805902450000000 ] - [ -0.013314200000000, -2.003740120000000, -0.092160580000000 ] - [ 0.506663970000000, -0.074689350000000, -1.217342320000000 ]- # 6 (O) - [ -2.977865190000000, 0.037371400000000, -0.805902450000000 ] - [ 0.013314200000000, -2.003740120000000, -0.092160580000000 ] - [ -0.506663970000000, -0.074689350000000, -1.217342320000000 ]- # 7 (O) - [ -2.977865190000000, -0.037371400000000, -0.805902450000000 ] - [ -0.013314200000000, -2.003740120000000, 0.092160580000000 ] - [ -0.506663970000000, 0.074689350000000, -1.217342320000000 ]- # 8 (O) - [ -2.977865190000000, 0.037371400000000, 0.805902450000000 ] - [ 0.013314200000000, -2.003740120000000, 0.092160580000000 ] - [ 0.506663970000000, 0.074689350000000, -1.217342320000000 ]- # 9 (O) - [ -1.303228930000000, 0.000000000000000, -0.185224980000000 ] - [ 0.000000000000000, -1.266826710000000, 0.000000000000000 ] - [ -0.285120690000000, 0.000000000000000, -3.037911250000000 ]- # 10 (O) - [ -1.303228930000000, 0.000000000000000, -0.185224980000000 ] - [ 0.000000000000000, -1.266826710000000, 0.000000000000000 ] - [ -0.285120690000000, 0.000000000000000, -3.037911250000000 ]- # 11 (O) - [ -1.303228930000000, 0.000000000000000, 0.185224980000000 ] - [ 0.000000000000000, -1.266826710000000, 0.000000000000000 ] - [ 0.285120690000000, 0.000000000000000, -3.037911250000000 ]- # 12 (O) - [ -1.303228930000000, 0.000000000000000, 0.185224980000000 ] - [ 0.000000000000000, -1.266826710000000, 0.000000000000000 ] - [ 0.285120690000000, 0.000000000000000, -3.037911250000000 ]- # 13 (K) - [ 1.100212800000000, 0.033538060000000, -0.011203600000000 ] - [ 0.041419790000000, 1.285976060000000, 0.127425100000000 ] - [ 0.084851310000000, 0.078827240000000, 1.243686190000000 ]- # 14 (K) - [ 1.100212800000000, -0.033538060000000, -0.011203600000000 ] - [ -0.041419790000000, 1.285976060000000, -0.127425100000000 ] - [ 0.084851310000000, -0.078827240000000, 1.243686190000000 ]- # 15 (K) - [ 1.100212800000000, 0.033538060000000, -0.011203600000000 ] - [ 0.041419790000000, 1.285976060000000, 0.127425100000000 ] - [ 0.084851310000000, 0.078827240000000, 1.243686190000000 ]- # 16 (K) - [ 1.100212800000000, -0.033538060000000, 0.011203600000000 ] - [ -0.041419790000000, 1.285976060000000, 0.127425100000000 ] - [ -0.084851310000000, 0.078827240000000, 1.243686190000000 ]- # 17 (K) - [ 1.100212800000000, 0.033538060000000, 0.011203600000000 ] - [ 0.041419790000000, 1.285976060000000, -0.127425100000000 ] - [ -0.084851310000000, -0.078827240000000, 1.243686190000000 ]- # 18 (K) - [ 1.100212800000000, -0.033538060000000, -0.011203600000000 ] - [ -0.041419790000000, 1.285976060000000, -0.127425100000000 ] - [ 0.084851310000000, -0.078827240000000, 1.243686190000000 ]- # 19 (K) - [ 1.100212800000000, -0.033538060000000, 0.011203600000000 ] - [ -0.041419790000000, 1.285976060000000, 0.127425100000000 ] - [ -0.084851310000000, 0.078827240000000, 1.243686190000000 ]- # 20 (K) - [ 1.100212800000000, 0.033538060000000, 0.011203600000000 ] - [ 0.041419790000000, 1.285976060000000, -0.127425100000000 ] - [ -0.084851310000000, -0.078827240000000, 1.243686190000000 ]- # 21 (Zr) - [ 5.058533710000000, 0.000000000000000, 0.047113440000000 ] - [ 0.000000000000000, 2.702354830000000, 0.000000000000000 ] - [ -0.154830640000000, 0.000000000000000, 2.985223520000000 ]- # 22 (Zr) - [ 5.058533710000000, 0.000000000000000, -0.047113440000000 ] - [ 0.000000000000000, 2.702354830000000, 0.000000000000000 ] - [ 0.154830640000000, 0.000000000000000, 2.985223520000000 ]- # 23 (Zr) - [ 5.058533710000000, 0.000000000000000, -0.047113440000000 ] - [ 0.000000000000000, 2.702354830000000, 0.000000000000000 ] - [ 0.154830640000000, 0.000000000000000, 2.985223520000000 ]- # 24 (Zr) - [ 5.058533710000000, 0.000000000000000, 0.047113440000000 ] - [ 0.000000000000000, 2.702354830000000, 0.000000000000000 ] - 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