# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f2143f0-2fc5-4f75-98b4-5030eed3f18b/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 BaSi7N10 / Pc (7) / materials id 29703](https://mdr.nims.go.jp/datasets/ae8d0e58-f8c0-4c75-bc00-45f437fffae4) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.883757330000000, 0.000000000000000, -0.009241240000000 ] # a - [ 0.000000000000000, 6.735535240000000, 0.000000000000000 ] # b - [ -2.697838480000000, 0.000000000000000, 9.259016980000000 ] # c points: - symbol: N # 1 coordinates: [ 0.965777680000000, 0.085511400000000, 0.636562170000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.965777680000000, 0.914488600000000, 0.136562170000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.782212750000000, 0.111504680000000, 0.328279950000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.782212750000000, 0.888495320000000, 0.828279950000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.591870470000000, 0.079039270000000, 0.022437370000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.591870470000000, 0.920960730000000, 0.522437370000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.385471880000000, 0.000643800000000, 0.736514930000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.385471880000000, 0.999356200000000, 0.236514930000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.172378010000000, 0.962904760000000, 0.436761610000000 ] mass: 14.006700 - 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symbol: N # 20 coordinates: [ 0.350840280000000, 0.630148210000000, 0.596660730000000 ] mass: 14.006700 - symbol: Si # 21 coordinates: [ 0.003926570000000, 0.134909710000000, 0.467803460000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.003926570000000, 0.865090290000000, 0.967803460000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.187048210000000, 0.129051200000000, 0.773061220000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.187048210000000, 0.870948800000000, 0.273061220000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.374812790000000, 0.881094250000000, 0.576881040000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.374812790000000, 0.118905750000000, 0.076881040000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.561656540000000, 0.894108250000000, 0.887775850000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.561656540000000, 0.105891750000000, 0.387775850000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.821240040000000, 0.875998480000000, 0.652887070000000 ] mass: 28.085500 - 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[ 6.883757330000000, 0.000000000000000, -0.009241240000000 ] # a - [ 0.000000000000000, 6.735535240000000, 0.000000000000000 ] # b - [ -2.697838480000000, 0.000000000000000, 9.259016980000000 ] # c points: - symbol: N # 1 coordinates: [ 0.965777680000000, 0.085511400000000, 0.636562170000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.965777680000000, 0.914488600000000, 0.136562170000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.782212750000000, 0.111504680000000, 0.328279950000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.782212750000000, 0.888495320000000, 0.828279950000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.591870470000000, 0.079039270000000, 0.022437370000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.591870470000000, 0.920960730000000, 0.522437370000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.385471880000000, 0.000643800000000, 0.736514930000000 ] mass: 14.006700 reduced_to: 7 - 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symbol: Si # 26 coordinates: [ 0.374812790000000, 0.118905750000000, 0.076881040000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.561656540000000, 0.894108250000000, 0.887775850000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.561656540000000, 0.105891750000000, 0.387775850000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.821240040000000, 0.875998480000000, 0.652887070000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.821240040000000, 0.124001520000000, 0.152887070000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.131833460000000, 0.527034980000000, 0.633143560000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.131833460000000, 0.472965020000000, 0.133143560000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.315417610000000, 0.527695740000000, 0.945181900000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.315417610000000, 0.472304260000000, 0.445181900000000 ] mass: 28.085500 reduced_to: 34 - 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