# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb1708c0-4505-4926-88a2-e206621a1fb8/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 Li7NbN4 / Pa-3 (205) / materials id 14827](https://mdr.nims.go.jp/datasets/4395fc36-bd0c-4c98-a22c-270a971b9a39) ## 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: - [ 9.745065860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.745065860000000, 0.000000000000000 ] # b - 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symbol: Li # 8 coordinates: [ 0.131331260000000, 0.131331260000000, 0.131331260000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.620652600000000, 0.899552110000000, 0.631563140000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.120652600000000, 0.600447890000000, 0.368436860000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.379347400000000, 0.399552110000000, 0.868436860000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.600447890000000, 0.368436860000000, 0.120652600000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.868436860000000, 0.379347400000000, 0.399552110000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.368436860000000, 0.120652600000000, 0.600447890000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.899552110000000, 0.631563140000000, 0.620652600000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.631563140000000, 0.620652600000000, 0.899552110000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.399552110000000, 0.868436860000000, 0.379347400000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.100447890000000, 0.131563140000000, 0.879347400000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.131563140000000, 0.879347400000000, 0.100447890000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.879347400000000, 0.100447890000000, 0.131563140000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.379347400000000, 0.100447890000000, 0.368436860000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.879347400000000, 0.399552110000000, 0.631563140000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.620652600000000, 0.600447890000000, 0.131563140000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.639862400000000, 0.116325560000000, 0.868994720000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.399552110000000, 0.631563140000000, 0.879347400000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.631563140000000, 0.879347400000000, 0.399552110000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.100447890000000, 0.368436860000000, 0.379347400000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.368436860000000, 0.379347400000000, 0.100447890000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.600447890000000, 0.131563140000000, 0.620652600000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.899552110000000, 0.868436860000000, 0.120652600000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.868436860000000, 0.120652600000000, 0.899552110000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.120652600000000, 0.899552110000000, 0.868436860000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.131005280000000, 0.139862400000000, 0.383674440000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.631005280000000, 0.360137600000000, 0.616325560000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.868994720000000, 0.639862400000000, 0.116325560000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.360137600000000, 0.616325560000000, 0.631005280000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 37 coordinates: [ 0.116325560000000, 0.868994720000000, 0.639862400000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.616325560000000, 0.631005280000000, 0.360137600000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 39 coordinates: [ 0.139862400000000, 0.383674440000000, 0.131005280000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.383674440000000, 0.131005280000000, 0.139862400000000 ] mass: 6.941000 reduced_to: 40 - symbol: Li # 41 coordinates: [ 0.631005280000000, 0.139862400000000, 0.116325560000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.116325560000000, 0.631005280000000, 0.139862400000000 ] mass: 6.941000 reduced_to: 42 - symbol: Li # 43 coordinates: [ 0.139862400000000, 0.116325560000000, 0.631005280000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.360137600000000, 0.883674440000000, 0.131005280000000 ] mass: 6.941000 reduced_to: 44 - symbol: Li # 45 coordinates: [ 0.616325560000000, 0.868994720000000, 0.860137600000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.860137600000000, 0.616325560000000, 0.868994720000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 47 coordinates: [ 0.383674440000000, 0.368994720000000, 0.639862400000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 48 coordinates: [ 0.883674440000000, 0.131005280000000, 0.360137600000000 ] mass: 6.941000 reduced_to: 48 - symbol: Li # 49 coordinates: [ 0.639862400000000, 0.383674440000000, 0.368994720000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.131005280000000, 0.360137600000000, 0.883674440000000 ] mass: 6.941000 reduced_to: 50 - symbol: Li # 51 coordinates: [ 0.368994720000000, 0.639862400000000, 0.383674440000000 ] mass: 6.941000 reduced_to: 51 - symbol: Li # 52 coordinates: [ 0.868994720000000, 0.860137600000000, 0.616325560000000 ] mass: 6.941000 reduced_to: 52 - symbol: Li # 53 coordinates: [ 0.368994720000000, 0.860137600000000, 0.883674440000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 54 coordinates: [ 0.883674440000000, 0.368994720000000, 0.860137600000000 ] mass: 6.941000 reduced_to: 54 - symbol: Li # 55 coordinates: [ 0.860137600000000, 0.883674440000000, 0.368994720000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.131563140000000, 0.620652600000000, 0.600447890000000 ] mass: 6.941000 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.256855760000000, 0.243144240000000, 0.756855760000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.243144240000000, 0.756855760000000, 0.256855760000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.756855760000000, 0.256855760000000, 0.243144240000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.743144240000000, 0.743144240000000, 0.743144240000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 61 coordinates: [ 0.743144240000000, 0.756855760000000, 0.243144240000000 ] mass: 14.006700 reduced_to: 61 - 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