# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf1c9b65-ae3c-4699-aec1-6a2d73ac3687/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 Zn(NO3)2 / Pa-3 (205) / materials id 772617](https://mdr.nims.go.jp/datasets/967f1ffe-3700-4922-ac65-38b19ff0df93) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.491757420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.491757420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.491757420000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: N # 5 coordinates: [ 0.823357030000000, 0.176642970000000, 0.676642970000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.823357030000000, 0.323357030000000, 0.176642970000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.676642970000000, 0.823357030000000, 0.176642970000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.676642970000000, 0.676642970000000, 0.676642970000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.323357030000000, 0.176642970000000, 0.823357030000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.323357030000000, 0.323357030000000, 0.323357030000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.176642970000000, 0.676642970000000, 0.823357030000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.176642970000000, 0.823357030000000, 0.323357030000000 ] mass: 14.006700 - symbol: O # 13 coordinates: [ 0.944791050000000, 0.207500650000000, 0.182921770000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.944791050000000, 0.292499350000000, 0.682921770000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.817078230000000, 0.444791050000000, 0.292499350000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.817078230000000, 0.055208950000000, 0.792499350000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.792499350000000, 0.682921770000000, 0.555208950000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.792499350000000, 0.817078230000000, 0.055208950000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.707500650000000, 0.317078230000000, 0.055208950000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.707500650000000, 0.182921770000000, 0.555208950000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.682921770000000, 0.944791050000000, 0.292499350000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.682921770000000, 0.555208950000000, 0.792499350000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.555208950000000, 0.707500650000000, 0.182921770000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.555208950000000, 0.792499350000000, 0.682921770000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.444791050000000, 0.207500650000000, 0.317078230000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.444791050000000, 0.292499350000000, 0.817078230000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.317078230000000, 0.444791050000000, 0.207500650000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.317078230000000, 0.055208950000000, 0.707500650000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.292499350000000, 0.682921770000000, 0.944791050000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.292499350000000, 0.817078230000000, 0.444791050000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.207500650000000, 0.182921770000000, 0.944791050000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.207500650000000, 0.317078230000000, 0.444791050000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.182921770000000, 0.555208950000000, 0.707500650000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.182921770000000, 0.944791050000000, 0.207500650000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.055208950000000, 0.707500650000000, 0.317078230000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.055208950000000, 0.792499350000000, 0.817078230000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.133480029309331, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133480029309331, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133480029309331 ] # c*unit_cell: lattice: - [ 7.491757420000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: N # 9 coordinates: [ 0.323357030000000, 0.176642970000000, 0.823357030000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.323357030000000, 0.323357030000000, 0.323357030000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.176642970000000, 0.676642970000000, 0.823357030000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.176642970000000, 0.823357030000000, 0.323357030000000 ] mass: 14.006700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.944791050000000, 0.207500650000000, 0.182921770000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.944791050000000, 0.292499350000000, 0.682921770000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.817078230000000, 0.444791050000000, 0.292499350000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.817078230000000, 0.055208950000000, 0.792499350000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.792499350000000, 0.682921770000000, 0.555208950000000 ] mass: 15.999400 reduced_to: 17 - 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