# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4aa7d7a8-8b5e-4ccf-938e-fd511d79c65d/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 K3Na2SnAs3 / Cmce (64) / materials id 18447](https://mdr.nims.go.jp/datasets/aa10f5a7-eff3-4b4a-9afe-17cc10d76dd1) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.147722570000001, -3.375835840000000, 0.000000000000000 ] # a - [ 10.147722570000001, 3.375835840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.374913169999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.918695810000000, 0.918695810000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.418695810000000, 0.418695810000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.081304190000000, 0.081304190000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.244962510000000, 0.244962510000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.255037490000000, 0.255037490000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.755037490000000, 0.755037490000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.744962510000000, 0.744962510000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.581304190000000, 0.581304190000000, 0.000000000000000 ] mass: 22.989769 - symbol: K # 9 coordinates: [ 0.398944030000000, 0.934923830000000, 0.324553890000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.737428890000000, 0.262571110000000, 0.821808190000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.762571110000000, 0.237428890000000, 0.321808190000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.262571110000000, 0.737428890000000, 0.178191810000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.565076170000000, 0.101055970000000, 0.175446110000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.101055970000000, 0.565076170000000, 0.824553890000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.934923830000000, 0.398944030000000, 0.675446110000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.601055970000000, 0.065076170000000, 0.675446110000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.434923830000000, 0.898944030000000, 0.824553890000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.898944030000000, 0.434923830000000, 0.175446110000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.065076170000000, 0.601055970000000, 0.324553890000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.237428890000000, 0.762571110000000, 0.678191810000000 ] mass: 39.098300 - symbol: As # 21 coordinates: [ 0.936389530000000, 0.381883790000000, 0.893610750000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.118116210000000, 0.563610470000000, 0.606389250000000 ] mass: 74.921600 - symbol: As # 23 coordinates: [ 0.563610470000000, 0.118116210000000, 0.393610750000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.381883790000000, 0.936389530000000, 0.106389250000000 ] mass: 74.921600 - symbol: As # 25 coordinates: [ 0.063610470000000, 0.618116210000000, 0.106389250000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.881883790000000, 0.436389530000000, 0.393610750000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.436389530000000, 0.881883790000000, 0.606389250000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.618116210000000, 0.063610470000000, 0.893610750000000 ] mass: 74.921600 - 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symbol: Sn # 70 coordinates: [ 0.088795320000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 66 - symbol: Sn # 71 coordinates: [ 0.088795320000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 72 coordinates: [ 0.411204680000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 68supercell: lattice: - [ 20.295445140000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.503343360000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.374913169999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.918695810000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.918695810000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.918695810000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.918695810000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.581304190000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.581304190000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.744962510000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.744962510000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.755037490000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.755037490000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.755037490000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.755037490000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.744962510000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.744962510000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.581304190000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.581304190000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.418695810000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.418695810000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.418695810000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.418695810000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 21 coordinates: [ 0.081304190000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.081304190000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 23 coordinates: [ 0.244962510000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.244962510000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 25 coordinates: [ 0.255037490000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.255037490000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.255037490000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 28 coordinates: [ 0.255037490000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 29 coordinates: [ 0.244962510000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 30 coordinates: [ 0.244962510000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 31 coordinates: [ 0.081304190000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 32 coordinates: [ 0.081304190000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: K # 33 coordinates: [ 0.666933930000000, 0.133994950000000, 0.324553890000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.666933930000000, 0.633994950000000, 0.324553890000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.500000000000000, 0.381285555000000, 0.821808190000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 36 coordinates: [ 0.500000000000000, 0.881285555000000, 0.821808190000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 37 coordinates: [ 0.500000000000000, 0.368714445000000, 0.321808190000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.500000000000000, 0.868714445000000, 0.321808190000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.500000000000000, 0.118714445000000, 0.178191810000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 40 coordinates: [ 0.500000000000000, 0.618714445000000, 0.178191810000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 41 coordinates: [ 0.833066070000000, 0.133994950000000, 0.175446110000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.833066070000000, 0.633994950000000, 0.175446110000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.833066070000000, 0.366005050000000, 0.824553890000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.833066070000000, 0.866005050000000, 0.824553890000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 45 coordinates: [ 0.666933930000000, 0.366005050000000, 0.675446110000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.666933930000000, 0.866005050000000, 0.675446110000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 47 coordinates: [ 0.833066070000000, 0.116005050000000, 0.675446110000000 ] mass: 39.098300 reduced_to: 47 - symbol: K # 48 coordinates: [ 0.833066070000000, 0.616005050000000, 0.675446110000000 ] mass: 39.098300 reduced_to: 47 - symbol: K # 49 coordinates: [ 0.666933930000000, 0.116005050000000, 0.824553890000000 ] mass: 39.098300 reduced_to: 49 - 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