# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a385a043-0164-4e8b-add9-82d8015cf28e/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 NaCrS2 / R-3m (166) / materials id 5693](https://mdr.nims.go.jp/datasets/1c10c902-9259-4cd6-be61-fc47e18181f7) ## 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: - [ 1.671962153333335, 0.965307799999999, 6.620559669999992 ] # a - [ -1.671962156666665, 0.965307799999999, 6.620559669999992 ] # b - [ 0.000000003333335, -1.930615600000001, 6.620559669999992 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 22.989769 - symbol: S # 2 coordinates: [ 0.732859860000000, 0.732859870000001, 0.732859860000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.267140140000000, 0.267140130000002, 0.267140140000000 ] mass: 32.065000 - symbol: Cr # 4 coordinates: [ 1.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 51.996100 reciprocal_lattice: # without 2pi - [ 0.299049831065106, 0.172656501030120, 0.050348210717559 ] # a* - [ -0.299049831065106, 0.172656499997462, 0.050348210717559 ] # b* - [ 0.000000000000000, -0.345313001027582, 0.050348210717559 ] # c*unit_cell: lattice: - [ 3.343924310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.671962160000000, 2.895923400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.861679010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.399526530000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600473470000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732859870000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.933806800000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.066193200000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267140130000000 ] mass: 32.065000 reduced_to: 5 - symbol: Cr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 51.996100 reduced_to: 10 - symbol: Cr # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 51.996100 reduced_to: 10 - symbol: Cr # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 10supercell: lattice: - [ 10.031772929999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.015886480000001, 8.687770199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.861679010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.399526530000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.399526530000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.399526530000000 ] mass: 32.065000 reduced_to: 28 - 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symbol: S # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.066193200000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.066193200000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.066193200000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.066193200000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.066193200000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.066193200000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267140130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.267140130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.267140130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.267140130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.267140130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.267140130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.267140130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.267140130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.267140130000000 ] mass: 32.065000 reduced_to: 37 - symbol: Cr # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 51.996100 reduced_to: 82 - symbol: Cr # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 51.996100 reduced_to: 82born_effective_charge:- # 1 (Na) - [ 0.897979790000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.897979790000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.779584950000000 ]- # 2 (S) - [ 1.336777490000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.336777490000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.121853600000000 ]- # 3 (S) - [ 1.336777490000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.336777490000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.121853600000000 ]- # 4 (Cr) - [ -3.571534760000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.571534760000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.023292150000000 ]dielectric_constant: - [ 87.763608759999997, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 87.763608759999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.128985860000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0267916600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0042833200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0043634100000000, 0.0000000000000000, 0.0000000000000000 ] - 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