# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c69e95e-4694-45fa-82de-483236187ba5/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 BaSr2(PN2)6 / Pa-3 (205) / materials id 567486](https://mdr.nims.go.jp/datasets/a802cccb-67a1-4ea4-b97c-32c8c9dd7124) ## 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: - [ 10.060643700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.060643700000000, 0.000000000000000 ] # b - 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symbol: Sr # 10 coordinates: [ 0.871706710000000, 0.371706710000000, 0.128293290000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.871706710000000, 0.128293290000000, 0.628293290000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.628293290000000, 0.871706710000000, 0.128293290000000 ] mass: 87.620000 - symbol: P # 13 coordinates: [ 0.841284590000000, 0.385970700000000, 0.811892450000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.811892450000000, 0.658715410000000, 0.885970700000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.158715410000000, 0.885970700000000, 0.688107550000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.885970700000000, 0.811892450000000, 0.658715410000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.341284590000000, 0.385970700000000, 0.688107550000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.188107550000000, 0.158715410000000, 0.614029300000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.811892450000000, 0.841284590000000, 0.385970700000000 ] mass: 30.973762 - 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symbol: N # 80 coordinates: [ 0.116290010000000, 0.170252440000000, 0.760955110000000 ] mass: 14.006700 - symbol: N # 81 coordinates: [ 0.383709990000000, 0.670252440000000, 0.760955110000000 ] mass: 14.006700 - symbol: N # 82 coordinates: [ 0.239044890000000, 0.883709990000000, 0.829747560000000 ] mass: 14.006700 - symbol: N # 83 coordinates: [ 0.500046180000000, 0.911328250000000, 0.781744260000000 ] mass: 14.006700 - symbol: N # 84 coordinates: [ 0.411328250000000, 0.718255740000000, 0.499953820000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.099397218490105, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.099397218490105, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.099397218490105 ] # c*unit_cell: lattice: - [ 10.060643700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.060643700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.060643700000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.128293290000000, 0.871706710000000, 0.371706710000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.371706710000000, 0.128293290000000, 0.871706710000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.371706710000000, 0.371706710000000, 0.371706710000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.128293290000000, 0.628293290000000, 0.871706710000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.628293290000000, 0.628293290000000, 0.628293290000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.871706710000000, 0.371706710000000, 0.128293290000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.871706710000000, 0.128293290000000, 0.628293290000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.628293290000000, 0.871706710000000, 0.128293290000000 ] mass: 87.620000 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.841284590000000, 0.385970700000000, 0.811892450000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.811892450000000, 0.658715410000000, 0.885970700000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.158715410000000, 0.885970700000000, 0.688107550000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.885970700000000, 0.811892450000000, 0.658715410000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.341284590000000, 0.385970700000000, 0.688107550000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.188107550000000, 0.158715410000000, 0.614029300000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.811892450000000, 0.841284590000000, 0.385970700000000 ] mass: 30.973762 reduced_to: 19 - 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symbol: N # 56 coordinates: [ 0.739044890000000, 0.883709990000000, 0.670252440000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.999953820000000, 0.411328250000000, 0.781744260000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.281744260000000, 0.999953820000000, 0.088671750000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.170252440000000, 0.760955110000000, 0.116290010000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.499953820000000, 0.088671750000000, 0.218255740000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 61 coordinates: [ 0.239044890000000, 0.616290010000000, 0.329747560000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.718255740000000, 0.499953820000000, 0.411328250000000 ] mass: 14.006700 reduced_to: 62 - symbol: N # 63 coordinates: [ 0.588671750000000, 0.281744260000000, 0.500046180000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 64 coordinates: [ 0.281744260000000, 0.500046180000000, 0.588671750000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.911328250000000, 0.718255740000000, 0.000046180000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.883709990000000, 0.670252440000000, 0.739044890000000 ] mass: 14.006700 reduced_to: 66 - symbol: N # 67 coordinates: [ 0.760955110000000, 0.116290010000000, 0.170252440000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.218255740000000, 0.499953820000000, 0.088671750000000 ] mass: 14.006700 reduced_to: 68 - symbol: N # 69 coordinates: [ 0.218255740000000, 0.000046180000000, 0.588671750000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.670252440000000, 0.739044890000000, 0.883709990000000 ] mass: 14.006700 reduced_to: 70 - symbol: N # 71 coordinates: [ 0.781744260000000, 0.999953820000000, 0.411328250000000 ] mass: 14.006700 reduced_to: 71 - symbol: N # 72 coordinates: [ 0.500046180000000, 0.588671750000000, 0.281744260000000 ] mass: 14.006700 reduced_to: 72 - symbol: N # 73 coordinates: [ 0.616290010000000, 0.170252440000000, 0.739044890000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.329747560000000, 0.260955110000000, 0.116290010000000 ] mass: 14.006700 reduced_to: 74 - symbol: N # 75 coordinates: [ 0.781744260000000, 0.500046180000000, 0.911328250000000 ] mass: 14.006700 reduced_to: 75 - symbol: N # 76 coordinates: [ 0.499953820000000, 0.411328250000000, 0.718255740000000 ] mass: 14.006700 reduced_to: 76 - symbol: N # 77 coordinates: [ 0.383709990000000, 0.829747560000000, 0.260955110000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.883709990000000, 0.829747560000000, 0.239044890000000 ] mass: 14.006700 reduced_to: 78 - symbol: N # 79 coordinates: [ 0.088671750000000, 0.218255740000000, 0.499953820000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 80 coordinates: [ 0.116290010000000, 0.170252440000000, 0.760955110000000 ] mass: 14.006700 reduced_to: 80 - symbol: N # 81 coordinates: [ 0.383709990000000, 0.670252440000000, 0.760955110000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.239044890000000, 0.883709990000000, 0.829747560000000 ] mass: 14.006700 reduced_to: 82 - 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