# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/888d6b26-2846-4c7b-9dee-746de385e429/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 NaYS2 / R-3m (166) / materials id 10226](https://mdr.nims.go.jp/datasets/3a3a333f-97ad-4775-93cf-ae7271ebfe25) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.967706950000002, 1.136056136666665, 6.584276866666659 ] # a - [ -1.967706949999998, 1.136056136666665, 6.584276866666659 ] # b - [ 0.000000000000002, -2.272112273333335, 6.584276866666659 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.499999990000003, 0.500000000000000 ] mass: 22.989769 - symbol: S # 2 coordinates: [ 0.257422150000000, 0.257422160000003, 0.257422150000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.742577850000000, 0.742577850000002, 0.742577850000000 ] mass: 32.065000 - symbol: Y # 4 coordinates: [ 1.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.254102878479949, 0.146706365370014, 0.050625655646538 ] # a* - [ -0.254102878479949, 0.146706365370014, 0.050625655646538 ] # b* - [ -0.000000000000000, -0.293412730740028, 0.050625655646538 ] # c*unit_cell: lattice: - [ 3.935413900000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.967706950000000, 3.408168410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.752830599999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.924088820000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.742577850000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.257422150000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.075911180000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590755480000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409244520000000 ] mass: 32.065000 reduced_to: 5 - symbol: Y # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 10supercell: lattice: - [ 11.806241699999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.903120850000000, 10.224505230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.752830599999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.924088820000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.924088820000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.924088820000000 ] mass: 32.065000 reduced_to: 28 - 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symbol: Y # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 88.905850 reduced_to: 82born_effective_charge:- # 1 (Na) - [ 1.082614330000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.082614330000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.635934460000000 ]- # 2 (S) - [ -2.693690170000000, 0.000000000000000, -0.000000000000000 ] - 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