# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57c10c1d-41ab-4b26-9c18-4b1fb61b6cef/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 Ba2MnS3 / Pnma (62) / materials id 18445](https://mdr.nims.go.jp/datasets/a4ddd90b-60c7-4a13-a070-985dcf40a370) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.759690750000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.064157159999999, 0.000000000000000 ] # b - 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symbol: Mn # 74 coordinates: [ 0.818159780000000, 0.250000000000000, 0.634211340000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 75 coordinates: [ 0.318159780000000, 0.583333333333333, 0.634211340000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 76 coordinates: [ 0.818159780000000, 0.583333333333333, 0.634211340000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 77 coordinates: [ 0.318159780000000, 0.916666666666667, 0.634211340000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 78 coordinates: [ 0.818159780000000, 0.916666666666667, 0.634211340000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 79 coordinates: [ 0.068159780000000, 0.250000000000000, 0.865788660000000 ] mass: 54.938045 reduced_to: 79 - symbol: Mn # 80 coordinates: [ 0.568159780000000, 0.250000000000000, 0.865788660000000 ] mass: 54.938045 reduced_to: 79 - symbol: Mn # 81 coordinates: [ 0.068159780000000, 0.583333333333333, 0.865788660000000 ] mass: 54.938045 reduced_to: 79 - symbol: Mn # 82 coordinates: [ 0.568159780000000, 0.583333333333333, 0.865788660000000 ] mass: 54.938045 reduced_to: 79 - symbol: Mn # 83 coordinates: [ 0.068159780000000, 0.916666666666667, 0.865788660000000 ] mass: 54.938045 reduced_to: 79 - symbol: Mn # 84 coordinates: [ 0.568159780000000, 0.916666666666667, 0.865788660000000 ] mass: 54.938045 reduced_to: 79 - symbol: Mn # 85 coordinates: [ 0.181840220000000, 0.083333333333333, 0.365788660000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 86 coordinates: [ 0.681840220000000, 0.083333333333333, 0.365788660000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 87 coordinates: [ 0.181840220000000, 0.416666666666667, 0.365788660000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 88 coordinates: [ 0.681840220000000, 0.416666666666667, 0.365788660000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 89 coordinates: [ 0.181840220000000, 0.750000000000000, 0.365788660000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 90 coordinates: [ 0.681840220000000, 0.750000000000000, 0.365788660000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 91 coordinates: [ 0.431840220000000, 0.083333333333333, 0.134211340000000 ] mass: 54.938045 reduced_to: 91 - symbol: Mn # 92 coordinates: [ 0.931840220000000, 0.083333333333333, 0.134211340000000 ] mass: 54.938045 reduced_to: 91 - symbol: Mn # 93 coordinates: [ 0.431840220000000, 0.416666666666667, 0.134211340000000 ] mass: 54.938045 reduced_to: 91 - symbol: Mn # 94 coordinates: [ 0.931840220000000, 0.416666666666667, 0.134211340000000 ] mass: 54.938045 reduced_to: 91 - symbol: Mn # 95 coordinates: [ 0.431840220000000, 0.750000000000000, 0.134211340000000 ] mass: 54.938045 reduced_to: 91 - symbol: Mn # 96 coordinates: [ 0.931840220000000, 0.750000000000000, 0.134211340000000 ] mass: 54.938045 reduced_to: 91 - symbol: Ba # 97 coordinates: [ 0.115907545000000, 0.083333333333333, 0.050354930000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.615907545000000, 0.083333333333333, 0.050354930000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.115907545000000, 0.416666666666667, 0.050354930000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.615907545000000, 0.416666666666667, 0.050354930000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.115907545000000, 0.750000000000000, 0.050354930000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.615907545000000, 0.750000000000000, 0.050354930000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.134092455000000, 0.250000000000000, 0.550354930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 104 coordinates: [ 0.634092455000000, 0.250000000000000, 0.550354930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 105 coordinates: [ 0.134092455000000, 0.583333333333333, 0.550354930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 106 coordinates: [ 0.634092455000000, 0.583333333333333, 0.550354930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 107 coordinates: [ 0.134092455000000, 0.916666666666667, 0.550354930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 108 coordinates: [ 0.634092455000000, 0.916666666666667, 0.550354930000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 109 coordinates: [ 0.365907545000000, 0.083333333333333, 0.449645070000000 ] mass: 137.327000 reduced_to: 109 - 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