# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0aad5c42-f8af-4e40-8b6a-225d64eb4446/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 Pr3Si6N11 / P4bm (100) / materials id 16929](https://mdr.nims.go.jp/datasets/899c020e-fd6c-4d10-9c32-d740c054c899) ## 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: "P4bm" number: 100 Hall_symbol: "P 4 -2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 10.108089880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.108089880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.853779910000000 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.435271160000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.435271160000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.179700110000000, 0.920332030000000, 0.006781710000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.820299890000000, 0.079667970000000, 0.006781710000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.920332030000000, 0.820299890000000, 0.006781710000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.079667970000000, 0.179700110000000, 0.006781710000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.579667970000000, 0.320299890000000, 0.006781710000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.679700110000000, 0.579667970000000, 0.006781710000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.320299890000000, 0.420332030000000, 0.006781710000000 ] mass: 14.006700 - 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symbol: Pr # 40 coordinates: [ 0.318087430000000, 0.818087430000000, 0.369524870000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.098930659686615, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.098930659686615, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206024998772555 ] # c*unit_cell: lattice: - [ 10.108089880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.108089880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.853779910000000 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.435271160000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.435271160000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.179700110000000, 0.920332030000000, 0.006781710000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.820299890000000, 0.079667970000000, 0.006781710000000 ] mass: 14.006700 reduced_to: 4 - 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symbol: Si # 23 coordinates: [ 0.117385520000000, 0.617385520000000, 0.404932630000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.382614480000000, 0.117385520000000, 0.404932630000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.617385520000000, 0.882614480000000, 0.404932630000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.882614480000000, 0.382614480000000, 0.404932630000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.208838490000000, 0.079128430000000, 0.894756810000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.791161510000000, 0.920871570000000, 0.894756810000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.079128430000000, 0.791161510000000, 0.894756810000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.920871570000000, 0.208838490000000, 0.894756810000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.420871570000000, 0.291161510000000, 0.894756810000000 ] mass: 28.085500 reduced_to: 31 - 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symbol: N # 62 coordinates: [ 0.770940700000000, 0.924090930000000, 0.513347456666667 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.770940700000000, 0.924090930000000, 0.846680790000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.229059300000000, 0.075909070000000, 0.180014123333333 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.229059300000000, 0.075909070000000, 0.513347456666667 ] mass: 14.006700 reduced_to: 64 - symbol: N # 66 coordinates: [ 0.229059300000000, 0.075909070000000, 0.846680790000000 ] mass: 14.006700 reduced_to: 64 - symbol: Si # 67 coordinates: [ 0.117385520000000, 0.617385520000000, 0.134977543333333 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 68 coordinates: [ 0.117385520000000, 0.617385520000000, 0.468310876666667 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 69 coordinates: [ 0.117385520000000, 0.617385520000000, 0.801644210000000 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 70 coordinates: [ 0.382614480000000, 0.117385520000000, 0.134977543333333 ] mass: 28.085500 reduced_to: 70 - symbol: Si # 71 coordinates: [ 0.382614480000000, 0.117385520000000, 0.468310876666667 ] mass: 28.085500 reduced_to: 70 - symbol: Si # 72 coordinates: [ 0.382614480000000, 0.117385520000000, 0.801644210000000 ] mass: 28.085500 reduced_to: 70 - symbol: Si # 73 coordinates: [ 0.617385520000000, 0.882614480000000, 0.134977543333333 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.617385520000000, 0.882614480000000, 0.468310876666667 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.617385520000000, 0.882614480000000, 0.801644210000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.882614480000000, 0.382614480000000, 0.134977543333333 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 77 coordinates: [ 0.882614480000000, 0.382614480000000, 0.468310876666667 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 78 coordinates: [ 0.882614480000000, 0.382614480000000, 0.801644210000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 79 coordinates: [ 0.208838490000000, 0.079128430000000, 0.298252270000000 ] mass: 28.085500 reduced_to: 79 - 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