# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c220eeb1-13e5-4cab-803e-7b6d150b9899/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 Li3GaN2 / Ia-3 (206) / materials id 3887](https://mdr.nims.go.jp/datasets/037cdab6-6444-4d12-9719-3fbb40731bbd) ## 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: "Ia-3" number: 206 Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.775169700000000, 4.775169700000000, 4.775169700000000 ] # a - [ 4.775169700000000, -4.775169700000000, 4.775169700000000 ] # b - [ 4.775169700000000, 4.775169700000000, -4.775169700000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.231245210000000, 0.738962090000000, 0.763206480000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.268754790000000, 0.031961270000000, 0.507716880000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.024244390000000, 0.761037910000000, 0.992283120000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.507716880000000, 0.268754790000000, 0.031961270000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.738962090000000, 0.763206480000000, 0.231245210000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.468038730000000, 0.736793520000000, 0.475755610000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.736793520000000, 0.475755610000000, 0.468038730000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.031961270000000, 0.507716880000000, 0.268754790000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.992283120000000, 0.024244390000000, 0.761037910000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.761037910000000, 0.992283120000000, 0.024244390000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.763206480000000, 0.231245210000000, 0.738962090000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.475755610000000, 0.468038730000000, 0.736793520000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.768754790000000, 0.261037910000000, 0.236793520000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.731245210000000, 0.968038730000000, 0.492283120000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.975755610000000, 0.238962090000000, 0.007716880000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.492283120000000, 0.731245210000000, 0.968038730000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.261037910000000, 0.236793520000000, 0.768754790000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.531961270000000, 0.263206480000000, 0.524244390000000 ] mass: 6.941000 - 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symbol: N # 39 coordinates: [ 0.272356460000000, 0.022356460000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: Ga # 41 coordinates: [ 0.236180520000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.236180520000000 ] mass: 69.723000 - symbol: Ga # 43 coordinates: [ 0.263819480000000, 0.263819480000000, 0.263819480000000 ] mass: 69.723000 - symbol: Ga # 44 coordinates: [ 0.000000000000000, 0.236180520000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 45 coordinates: [ 0.763819480000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.763819480000000 ] mass: 69.723000 - symbol: Ga # 47 coordinates: [ 0.736180520000000, 0.736180520000000, 0.736180520000000 ] mass: 69.723000 - symbol: Ga # 48 coordinates: [ 0.000000000000000, 0.763819480000000, 0.500000000000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.104708320627851, 0.104708320627851 ] # a* - [ 0.104708320627851, 0.000000000000000, 0.104708320627851 ] # b* - [ 0.104708320627851, 0.104708320627851, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.550339400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.550339400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.550339400000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.635461680000000, 0.127744800000000, 0.103500410000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.635461680000000, 0.872255200000000, 0.396499590000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.864538320000000, 0.127744800000000, 0.896499590000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.396499590000000, 0.635461680000000, 0.872255200000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.127744800000000, 0.103500410000000, 0.635461680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.372255200000000, 0.103500410000000, 0.364538320000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.603500410000000, 0.864538320000000, 0.872255200000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.372255200000000, 0.896499590000000, 0.135461680000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.396499590000000, 0.364538320000000, 0.627744800000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.127744800000000, 0.896499590000000, 0.864538320000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.603500410000000, 0.135461680000000, 0.627744800000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.864538320000000, 0.872255200000000, 0.603500410000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.364538320000000, 0.872255200000000, 0.896499590000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.364538320000000, 0.127744800000000, 0.603500410000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.135461680000000, 0.872255200000000, 0.103500410000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.603500410000000, 0.364538320000000, 0.127744800000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.872255200000000, 0.896499590000000, 0.364538320000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.627744800000000, 0.896499590000000, 0.635461680000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.396499590000000, 0.135461680000000, 0.127744800000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.135461680000000, 0.127744800000000, 0.396499590000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.603500410000000, 0.635461680000000, 0.372255200000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.872255200000000, 0.103500410000000, 0.135461680000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.396499590000000, 0.864538320000000, 0.372255200000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.627744800000000, 0.103500410000000, 0.864538320000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.135461680000000, 0.627744800000000, 0.603500410000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.135461680000000, 0.372255200000000, 0.896499590000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 27 coordinates: [ 0.364538320000000, 0.627744800000000, 0.396499590000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 28 coordinates: [ 0.896499590000000, 0.135461680000000, 0.372255200000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 29 coordinates: [ 0.627744800000000, 0.603500410000000, 0.135461680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.872255200000000, 0.603500410000000, 0.864538320000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 31 coordinates: [ 0.103500410000000, 0.364538320000000, 0.372255200000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 32 coordinates: [ 0.872255200000000, 0.396499590000000, 0.635461680000000 ] mass: 6.941000 reduced_to: 8 - 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symbol: Li # 42 coordinates: [ 0.127744800000000, 0.396499590000000, 0.135461680000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 43 coordinates: [ 0.896499590000000, 0.635461680000000, 0.627744800000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 44 coordinates: [ 0.635461680000000, 0.627744800000000, 0.896499590000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 45 coordinates: [ 0.103500410000000, 0.135461680000000, 0.872255200000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.372255200000000, 0.603500410000000, 0.635461680000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 47 coordinates: [ 0.896499590000000, 0.364538320000000, 0.872255200000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 48 coordinates: [ 0.127744800000000, 0.603500410000000, 0.364538320000000 ] mass: 6.941000 reduced_to: 24 - symbol: N # 49 coordinates: [ 0.522356460000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 50 - 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symbol: Ga # 96 coordinates: [ 0.631909740000000, 0.868090260000000, 0.131909740000000 ] mass: 69.723000 reduced_to: 88supercell: lattice: - [ 9.550339400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.550339400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.550339400000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.635461680000000, 0.127744800000000, 0.103500410000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.635461680000000, 0.872255200000000, 0.396499590000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.864538320000000, 0.127744800000000, 0.896499590000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.396499590000000, 0.635461680000000, 0.872255200000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.127744800000000, 0.103500410000000, 0.635461680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.372255200000000, 0.103500410000000, 0.364538320000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.603500410000000, 0.864538320000000, 0.872255200000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.372255200000000, 0.896499590000000, 0.135461680000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.396499590000000, 0.364538320000000, 0.627744800000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.127744800000000, 0.896499590000000, 0.864538320000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.603500410000000, 0.135461680000000, 0.627744800000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.864538320000000, 0.872255200000000, 0.603500410000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.364538320000000, 0.872255200000000, 0.896499590000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.364538320000000, 0.127744800000000, 0.603500410000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.135461680000000, 0.872255200000000, 0.103500410000000 ] mass: 6.941000 reduced_to: 15 - 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