# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7d07e891-73cc-400d-b103-03147edcb4bb/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 Zn3(PO4)2 / C2/c (15) / materials id 557920](https://mdr.nims.go.jp/datasets/d022e729-0d47-4e58-8575-c51445a34c1a) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.112417225000000, -2.813100150000000, -0.003720290000000 ] # a - [ 4.112417225000000, 2.813100150000000, -0.003720290000000 ] # b - [ -3.882986250000000, 0.000000000000000, 14.674902319999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.279365720000000, 0.173746320000000, 0.432905130000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.751550330000000, 0.248449670000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.173746320000000, 0.279365720000000, 0.932905130000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.826253680000000, 0.720634280000000, 0.067094870000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.248449670000000, 0.751550330000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.720634280000000, 0.826253680000000, 0.567094870000000 ] mass: 65.380000 - symbol: P # 7 coordinates: [ 0.233008910000000, 0.091887210000000, 0.128468170000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.766991090000000, 0.908112790000000, 0.871531830000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.908112790000000, 0.766991090000000, 0.371531830000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.091887210000000, 0.233008910000000, 0.628468170000000 ] mass: 30.973762 - symbol: O # 11 coordinates: [ 0.022704640000000, 0.967370960000000, 0.646747990000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.217802570000000, 0.371697710000000, 0.719507370000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.813773270000000, 0.430614450000000, 0.578666540000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.967370960000000, 0.022704640000000, 0.146747990000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.977295360000000, 0.032629040000000, 0.353252010000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.371697710000000, 0.217802570000000, 0.219507370000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.032629040000000, 0.977295360000000, 0.853252010000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.186226730000000, 0.569385550000000, 0.421333460000000 ] mass: 15.999400 - 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symbol: Zn # 7 coordinates: [ 0.726556020000000, 0.447190300000000, 0.432905130000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.748449670000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 9 coordinates: [ 0.726556020000000, 0.552809700000000, 0.932905130000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 10 coordinates: [ 0.773443980000000, 0.947190300000000, 0.067094870000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.751550330000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 12 coordinates: [ 0.773443980000000, 0.052809700000000, 0.567094870000000 ] mass: 65.380000 reduced_to: 6 - symbol: P # 13 coordinates: [ 0.162448060000000, 0.929439150000000, 0.128468170000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.337551940000000, 0.570560850000000, 0.871531830000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.337551940000000, 0.429439150000000, 0.371531830000000 ] mass: 30.973762 reduced_to: 15 - 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symbol: O # 52 coordinates: [ 0.205249860000000, 0.423052430000000, 0.280492630000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 8.224834449999999, 0.000000000000000, -0.007440580000000 ] # a - [ 0.000000000000000, 11.252400600000000, 0.000000000000000 ] # b - [ -3.882986250000000, 0.000000000000000, 14.674902319999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.226556020000000, 0.473595150000000, 0.432905130000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.226556020000000, 0.973595150000000, 0.432905130000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.124224835000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.624224835000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 5 coordinates: [ 0.226556020000000, 0.026404850000000, 0.932905130000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.226556020000000, 0.526404850000000, 0.932905130000000 ] mass: 65.380000 reduced_to: 5 - 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