# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14866cf2-0893-4981-8a08-69056d2c470b/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 Na2Zn5(PO4)4 / Pbcn (60) / materials id 560934](https://mdr.nims.go.jp/datasets/e9e79c7c-8be6-4082-aa7e-44caf7327954) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.421964150000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.524531200000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.117308503721589, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.060274238321307 ] # c*unit_cell: lattice: - [ 10.421964150000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.524531200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.590835949999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.333392050000000, 0.764306670000000, 0.295979770000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.166607950000000, 0.735693330000000, 0.795979770000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.666607950000000, 0.764306670000000, 0.204020230000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.833392050000000, 0.735693330000000, 0.704020230000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.166607950000000, 0.264306670000000, 0.295979770000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.833392050000000, 0.264306670000000, 0.204020230000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.666607950000000, 0.235693330000000, 0.704020230000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.333392050000000, 0.235693330000000, 0.795979770000000 ] mass: 22.989769 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.660710090000000, 0.611991350000000, 0.421258250000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.165040210000000, 0.421497160000000, 0.946262950000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.339289910000000, 0.611991350000000, 0.078741750000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.334959790000000, 0.078502840000000, 0.446262950000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.665040210000000, 0.078502840000000, 0.053737050000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.194785160000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.660710090000000, 0.388008650000000, 0.921258250000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.834959790000000, 0.421497160000000, 0.553737050000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.834959790000000, 0.578502840000000, 0.053737050000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.305214840000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.694785160000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.160710090000000, 0.888008650000000, 0.578741750000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.665040210000000, 0.921497160000000, 0.553737050000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.334959790000000, 0.921497160000000, 0.946262950000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.165040210000000, 0.578502840000000, 0.446262950000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.500000000000000, 0.805214840000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.839289910000000, 0.111991350000000, 0.421258250000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.339289910000000, 0.388008650000000, 0.578741750000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.839289910000000, 0.888008650000000, 0.921258250000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.160710090000000, 0.111991350000000, 0.078741750000000 ] mass: 65.380000 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.093867760000000, 0.445384190000000, 0.133064930000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.906132240000000, 0.554615810000000, 0.866935070000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.593867760000000, 0.054615810000000, 0.866935070000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.093867760000000, 0.554615810000000, 0.633064930000000 ] mass: 30.973762 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.906132240000000, 0.445384190000000, 0.366935070000000 ] mass: 30.973762 reduced_to: 33 - 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symbol: P # 43 coordinates: [ 0.088200070000000, 0.905372210000000, 0.394173070000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 44 coordinates: [ 0.911799930000000, 0.094627790000000, 0.605826930000000 ] mass: 30.973762 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.332086740000000, 0.558260410000000, 0.394409090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.880376670000000, 0.805450910000000, 0.181016790000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.332086740000000, 0.441739590000000, 0.894409090000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.326504100000000, 0.003434530000000, 0.058065570000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.631844890000000, 0.224901880000000, 0.843970700000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.119623330000000, 0.805450910000000, 0.318983210000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.055373790000000, 0.065361320000000, 0.600670470000000 ] mass: 15.999400 reduced_to: 51 - 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