# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a28568e-827d-4c1c-8a8e-f0a100d1ed29/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 NaErS2 / R-3m (166) / materials id 3613](https://mdr.nims.go.jp/datasets/b8c41daa-38f4-487b-a941-f4a9053e84c2) ## 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: - [ 1.948314506666668, 1.124859903333332, 6.580643863333327 ] # a - [ -1.948314503333331, 1.124859903333332, 6.580643863333327 ] # b - [ -0.000000003333331, -2.249719806666668, 6.580643863333327 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 22.989769 - symbol: S # 2 coordinates: [ 0.741926750000000, 0.741926740000000, 0.741926750000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.258073250000000, 0.258073250000001, 0.258073250000000 ] mass: 32.065000 - symbol: Er # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.256632077991946, 0.148166599009404, 0.050653604762086 ] # a* - [ -0.256632077991946, 0.148166599769890, 0.050653604762086 ] # b* - [ -0.000000000000000, -0.296333198779293, 0.050653604762086 ] # c*unit_cell: lattice: - [ 3.896629010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.948314500000000, 3.374579710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.741931590000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.075260080000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.258073250000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.408593410000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.591406590000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.741926750000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.924739920000000 ] mass: 32.065000 reduced_to: 5 - symbol: Er # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 10supercell: lattice: - [ 11.689887030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.844943499999999, 10.123739130000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.741931590000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.075260080000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.075260080000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.075260080000000 ] mass: 32.065000 reduced_to: 28 - 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symbol: S # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.924739920000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.924739920000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.924739920000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.924739920000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.924739920000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.924739920000000 ] mass: 32.065000 reduced_to: 37 - symbol: Er # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - 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symbol: Er # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82born_effective_charge:- # 1 (Na) - [ 1.079369630000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.079369630000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.641351390000000 ]- # 2 (S) - [ -2.732039980000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.732039980000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.794132140000000 ]- # 3 (S) - [ -2.732039980000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.732039980000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.794132140000000 ]- # 4 (Er) - [ 4.384710330000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.384710330000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.946912880000000 ]dielectric_constant: - [ 6.119454810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.119454810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.442404320000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0189784200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020904100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018028500000000, 0.0000000000000000, 0.0000000000000000 ] - 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