# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6f5aa27-651d-4e17-88d7-013069130bb3/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 La5(SiN3)3 / Cmce (64) / materials id 569576](https://mdr.nims.go.jp/datasets/b293d209-59b2-457d-87d1-6da100c5a883) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.300688880000000, -5.669727840000000, 0.000000000000000 ] # a - [ 5.300688880000000, 5.669727840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.939560159999999 ] # c points: - symbol: La # 1 coordinates: [ 0.466695960000000, 0.955179440000000, 0.869535610000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.483619920000000, 0.516380080000000, 0.663112860000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.494390670000000, 0.505609330000000, 0.113023120000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.204924720000000, 0.204924720000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.033304040000000, 0.544820560000000, 0.369535610000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.505609330000000, 0.494390670000000, 0.886976880000000 ] mass: 138.905470 - symbol: La # 7 coordinates: [ 0.994390670000000, 0.005609330000000, 0.386976880000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.955179440000000, 0.466695960000000, 0.130464390000000 ] mass: 138.905470 - symbol: La # 9 coordinates: [ 0.044820560000000, 0.533304040000000, 0.869535610000000 ] mass: 138.905470 - symbol: La # 10 coordinates: [ 0.983619920000000, 0.016380080000000, 0.836887140000000 ] mass: 138.905470 - symbol: La # 11 coordinates: [ 0.544820560000000, 0.033304040000000, 0.630464390000000 ] mass: 138.905470 - symbol: La # 12 coordinates: [ 0.516380080000000, 0.483619920000000, 0.336887140000000 ] mass: 138.905470 - symbol: La # 13 coordinates: [ 0.455179440000000, 0.966695960000000, 0.369535610000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.295075280000000, 0.295075280000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 15 coordinates: [ 0.704924720000000, 0.704924720000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 16 coordinates: [ 0.016380080000000, 0.983619920000000, 0.163112860000000 ] mass: 138.905470 - symbol: La # 17 coordinates: [ 0.533304040000000, 0.044820560000000, 0.130464390000000 ] mass: 138.905470 - symbol: La # 18 coordinates: [ 0.795075280000000, 0.795075280000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 19 coordinates: [ 0.966695960000000, 0.455179440000000, 0.630464390000000 ] mass: 138.905470 - symbol: La # 20 coordinates: [ 0.005609330000000, 0.994390670000000, 0.613023120000000 ] mass: 138.905470 - symbol: Si # 21 coordinates: [ 0.261368360000000, 0.738631640000000, 0.016347050000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.238631640000000, 0.761368360000000, 0.516347050000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.724102320000000, 0.275897680000000, 0.773894840000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.738631640000000, 0.261368360000000, 0.983652950000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.224102320000000, 0.775897680000000, 0.726105160000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.284056520000000, 0.215943480000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.761368360000000, 0.238631640000000, 0.483652950000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.275897680000000, 0.724102320000000, 0.226105160000000 ] mass: 28.085500 - 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[ 0.094327362220135, -0.088187654524172, 0.000000000000000 ] # a* - [ 0.094327362220135, 0.088187654524172, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.062736988346108 ] # c*unit_cell: lattice: - [ 10.601377760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.339455680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.939560159999999 ] # c points: - symbol: La # 1 coordinates: [ 0.210937700000000, 0.744241740000000, 0.869535610000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.000000000000000, 0.516380080000000, 0.663112860000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.000000000000000, 0.505609330000000, 0.113023120000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.204924720000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.789062300000000, 0.755758260000000, 0.369535610000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.494390670000000, 0.886976880000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.000000000000000, 0.005609330000000, 0.386976880000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.210937700000000, 0.255758260000000, 0.130464390000000 ] mass: 138.905470 reduced_to: 8 - symbol: La # 9 coordinates: [ 0.789062300000000, 0.744241740000000, 0.869535610000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.000000000000000, 0.016380080000000, 0.836887140000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 11 coordinates: [ 0.789062300000000, 0.244241740000000, 0.630464390000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.000000000000000, 0.483619920000000, 0.336887140000000 ] mass: 138.905470 reduced_to: 12 - symbol: La # 13 coordinates: [ 0.210937700000000, 0.755758260000000, 0.369535610000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.295075280000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 14 - 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symbol: La # 24 coordinates: [ 0.704924720000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 25 coordinates: [ 0.289062300000000, 0.255758260000000, 0.369535610000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 26 coordinates: [ 0.500000000000000, 0.994390670000000, 0.886976880000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 27 coordinates: [ 0.500000000000000, 0.505609330000000, 0.386976880000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 28 coordinates: [ 0.710937700000000, 0.755758260000000, 0.130464390000000 ] mass: 138.905470 reduced_to: 8 - symbol: La # 29 coordinates: [ 0.289062300000000, 0.244241740000000, 0.869535610000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 30 coordinates: [ 0.500000000000000, 0.516380080000000, 0.836887140000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 31 coordinates: [ 0.289062300000000, 0.744241740000000, 0.630464390000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 32 coordinates: [ 0.500000000000000, 0.983619920000000, 0.336887140000000 ] mass: 138.905470 reduced_to: 12 - 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symbol: Si # 60 coordinates: [ 0.500000000000000, 0.224102320000000, 0.226105160000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 61 coordinates: [ 0.500000000000000, 0.724102320000000, 0.273894840000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 62 coordinates: [ 0.750000000000000, 0.534056520000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 50 - symbol: Si # 63 coordinates: [ 0.250000000000000, 0.465943480000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 64 coordinates: [ 0.250000000000000, 0.534056520000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 52 - symbol: N # 65 coordinates: [ 0.124896750000000, 0.630806990000000, 0.241846120000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.000000000000000, 0.272532670000000, 0.376582130000000 ] mass: 14.006700 reduced_to: 66 - symbol: N # 67 coordinates: [ 0.875103250000000, 0.869193010000000, 0.741846120000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.000000000000000, 0.227467330000000, 0.876582130000000 ] mass: 14.006700 reduced_to: 68 - 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