# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0586344-d052-45e3-af7c-9211f5d1d211/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 Na3Zn4P4H4NO16 / Pbcn (60) / materials id 772852](https://mdr.nims.go.jp/datasets/b93cc366-3dec-4c80-a110-3506e15cb1e9) ## 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: - [ 8.227059349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.329589540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.440726420000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.528710070000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.471289930000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.012013830000000, 0.182795360000000, 0.496973290000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.012013830000000, 0.817204640000000, 0.996973290000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.487986170000000, 0.682795360000000, 0.496973290000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.487986170000000, 0.317204640000000, 0.996973290000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.028710070000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.971289930000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.512013830000000, 0.682795360000000, 0.003026710000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.512013830000000, 0.317204640000000, 0.503026710000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.987986170000000, 0.817204640000000, 0.503026710000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.987986170000000, 0.182795360000000, 0.003026710000000 ] mass: 22.989769 - symbol: Zn # 13 coordinates: [ 0.173441170000000, 0.551294390000000, 0.425254990000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.173441170000000, 0.448705610000000, 0.925254990000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.198751910000000, 0.817671670000000, 0.163212520000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.198751910000000, 0.182328330000000, 0.663212520000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.301248090000000, 0.317671670000000, 0.163212520000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.301248090000000, 0.682328330000000, 0.663212520000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.326558830000000, 0.051294390000000, 0.425254990000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.326558830000000, 0.948705610000000, 0.925254990000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.673441170000000, 0.051294390000000, 0.074745010000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.673441170000000, 0.948705610000000, 0.574745010000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.698751910000000, 0.682328330000000, 0.836787480000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.698751910000000, 0.317671670000000, 0.336787480000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.801248090000000, 0.817671670000000, 0.336787480000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.801248090000000, 0.182328330000000, 0.836787480000000 ] mass: 65.380000 - symbol: Zn # 27 coordinates: [ 0.826558830000000, 0.551294390000000, 0.074745010000000 ] mass: 65.380000 - symbol: Zn # 28 coordinates: [ 0.826558830000000, 0.448705610000000, 0.574745010000000 ] mass: 65.380000 - symbol: P # 29 coordinates: [ 0.204674840000000, 0.815211440000000, 0.342571290000000 ] mass: 30.973762 - 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symbol: O # 110 coordinates: [ 0.713724470000000, 0.240102430000000, 0.234968090000000 ] mass: 15.999400 - symbol: O # 111 coordinates: [ 0.734362490000000, 0.724995630000000, 0.093070050000000 ] mass: 15.999400 - symbol: O # 112 coordinates: [ 0.734362490000000, 0.275004370000000, 0.593070050000000 ] mass: 15.999400 - symbol: O # 113 coordinates: [ 0.765637510000000, 0.775004370000000, 0.593070050000000 ] mass: 15.999400 - symbol: O # 114 coordinates: [ 0.765637510000000, 0.224995630000000, 0.093070050000000 ] mass: 15.999400 - symbol: O # 115 coordinates: [ 0.786275530000000, 0.740102430000000, 0.234968090000000 ] mass: 15.999400 - symbol: O # 116 coordinates: [ 0.786275530000000, 0.259897570000000, 0.734968090000000 ] mass: 15.999400 - symbol: O # 117 coordinates: [ 0.803948800000000, 0.995200200000000, 0.484921470000000 ] mass: 15.999400 - symbol: O # 118 coordinates: [ 0.803948800000000, 0.004799800000000, 0.984921470000000 ] mass: 15.999400 - symbol: O # 119 coordinates: [ 0.806551810000000, 0.516695300000000, 0.847662680000000 ] mass: 15.999400 - symbol: O # 120 coordinates: [ 0.806551810000000, 0.483304700000000, 0.347662680000000 ] mass: 15.999400 - symbol: O # 121 coordinates: [ 0.809535510000000, 0.192286970000000, 0.401316230000000 ] mass: 15.999400 - symbol: O # 122 coordinates: [ 0.809535510000000, 0.807713030000000, 0.901316230000000 ] mass: 15.999400 - symbol: O # 123 coordinates: [ 0.814280150000000, 0.562918510000000, 0.662134750000000 ] mass: 15.999400 - symbol: O # 124 coordinates: [ 0.814280150000000, 0.437081490000000, 0.162134750000000 ] mass: 15.999400 - symbol: O # 125 coordinates: [ 0.957646740000000, 0.610276220000000, 0.449880050000000 ] mass: 15.999400 - symbol: O # 126 coordinates: [ 0.957646740000000, 0.389723780000000, 0.949880050000000 ] mass: 15.999400 - symbol: O # 127 coordinates: [ 0.971779030000000, 0.137565180000000, 0.641570050000000 ] mass: 15.999400 - symbol: O # 128 coordinates: [ 0.971779030000000, 0.862434820000000, 0.141570050000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.121550113771818, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.096809267795940, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.057337061308023 ] # c*unit_cell: lattice: - [ 8.227059349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.329589540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.440726420000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.528710070000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.471289930000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.012013830000000, 0.182795360000000, 0.496973290000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.012013830000000, 0.817204640000000, 0.996973290000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.487986170000000, 0.682795360000000, 0.496973290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.487986170000000, 0.317204640000000, 0.996973290000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.028710070000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.971289930000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.512013830000000, 0.682795360000000, 0.003026710000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.512013830000000, 0.317204640000000, 0.503026710000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.987986170000000, 0.817204640000000, 0.503026710000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.987986170000000, 0.182795360000000, 0.003026710000000 ] mass: 22.989769 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.173441170000000, 0.551294390000000, 0.425254990000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.173441170000000, 0.448705610000000, 0.925254990000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.198751910000000, 0.817671670000000, 0.163212520000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.198751910000000, 0.182328330000000, 0.663212520000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.301248090000000, 0.317671670000000, 0.163212520000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.301248090000000, 0.682328330000000, 0.663212520000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.326558830000000, 0.051294390000000, 0.425254990000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.326558830000000, 0.948705610000000, 0.925254990000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.673441170000000, 0.051294390000000, 0.074745010000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.673441170000000, 0.948705610000000, 0.574745010000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.698751910000000, 0.682328330000000, 0.836787480000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.698751910000000, 0.317671670000000, 0.336787480000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.801248090000000, 0.817671670000000, 0.336787480000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.801248090000000, 0.182328330000000, 0.836787480000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.826558830000000, 0.551294390000000, 0.074745010000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.826558830000000, 0.448705610000000, 0.574745010000000 ] mass: 65.380000 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.204674840000000, 0.815211440000000, 0.342571290000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.204674840000000, 0.184788560000000, 0.842571290000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.211018160000000, 0.568133230000000, 0.079591810000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.211018160000000, 0.431866770000000, 0.579591810000000 ] mass: 30.973762 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.288981840000000, 0.068133230000000, 0.079591810000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.288981840000000, 0.931866770000000, 0.579591810000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.295325160000000, 0.684788560000000, 0.842571290000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.295325160000000, 0.315211440000000, 0.342571290000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.704674840000000, 0.684788560000000, 0.657428710000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.704674840000000, 0.315211440000000, 0.157428710000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.711018160000000, 0.931866770000000, 0.920408190000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.711018160000000, 0.068133230000000, 0.420408190000000 ] mass: 30.973762 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.788981840000000, 0.568133230000000, 0.420408190000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.788981840000000, 0.431866770000000, 0.920408190000000 ] mass: 30.973762 reduced_to: 42 - 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