# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9b4c2b8-e053-4689-bff0-26a69a3b650d/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 Na3BS3 / C2/c (15) / materials id 29976](https://mdr.nims.go.jp/datasets/3ee4375f-e176-4561-848f-a70fe5ca8ae6) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 2 ]primitive_cell: lattice: - [ 5.842083080000000, -3.290859370000000, 0.023545825000000 ] # a - [ 5.842083080000000, 3.290859370000000, 0.023545825000000 ] # b - [ -3.865940580000000, 0.000000000000000, 7.320856610000000 ] # c points: - symbol: B # 1 coordinates: [ 0.922378690000000, 0.077621310000000, 0.250000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.077621310000000, 0.922378690000000, 0.750000000000000 ] mass: 10.811000 - symbol: Na # 3 coordinates: [ 0.188061200000000, 0.617026100000000, 0.996127330000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.617026100000000, 0.188061200000000, 0.496127330000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.811938800000000, 0.382973900000000, 0.003872670000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.382973900000000, 0.811938800000000, 0.503872670000000 ] mass: 22.989769 - symbol: S # 9 coordinates: [ 0.804206690000000, 0.924068630000000, 0.751314630000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.075931370000000, 0.195793310000000, 0.748685370000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.195793310000000, 0.075931370000000, 0.248685370000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.924068630000000, 0.804206690000000, 0.251314630000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.359293830000000, 0.640706170000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.640706170000000, 0.359293830000000, 0.250000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.085404142162184, -0.151935997192126, 0.045099550021767 ] # a* - [ 0.085404142162184, 0.151935997192126, 0.045099550021767 ] # b* - [ -0.000549364942589, 0.000000000000000, 0.136305932616158 ] # c*unit_cell: lattice: - [ 11.684166160000000, 0.000000000000000, 0.047091650000000 ] # a - [ 0.000000000000000, 6.581718740000000, 0.000000000000000 ] # b - 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symbol: S # 27 coordinates: [ 0.500000000000000, 0.140706170000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 28 coordinates: [ 0.500000000000000, 0.859293830000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 22supercell: lattice: - [ 11.684166160000000, 0.000000000000000, 0.047091650000000 ] # a - [ 0.000000000000000, 13.163437480000001, 0.000000000000000 ] # b - [ -7.731881160000000, 0.000000000000000, 14.641713220000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.038810655000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.538810655000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.038810655000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.538810655000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.461189345000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 5 - 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symbol: B # 15 coordinates: [ 0.500000000000000, 0.211189345000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 16 coordinates: [ 0.500000000000000, 0.711189345000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: Na # 17 coordinates: [ 0.402543650000000, 0.107241225000000, 0.498063665000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.402543650000000, 0.607241225000000, 0.498063665000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.402543650000000, 0.107241225000000, 0.998063665000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.402543650000000, 0.607241225000000, 0.998063665000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.902543650000000, 0.142758775000000, 0.248063665000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.902543650000000, 0.642758775000000, 0.248063665000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.902543650000000, 0.142758775000000, 0.748063665000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.902543650000000, 0.642758775000000, 0.748063665000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.125000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.250000000000000, 0.625000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.125000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.250000000000000, 0.625000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.597456350000000, 0.392758775000000, 0.001936335000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.597456350000000, 0.892758775000000, 0.001936335000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.597456350000000, 0.392758775000000, 0.501936335000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.597456350000000, 0.892758775000000, 0.501936335000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.097456350000000, 0.357241225000000, 0.251936335000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.097456350000000, 0.857241225000000, 0.251936335000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.097456350000000, 0.357241225000000, 0.751936335000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.097456350000000, 0.857241225000000, 0.751936335000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.902543650000000, 0.357241225000000, 0.498063665000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.902543650000000, 0.857241225000000, 0.498063665000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 43 coordinates: [ 0.902543650000000, 0.357241225000000, 0.998063665000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 44 coordinates: [ 0.902543650000000, 0.857241225000000, 0.998063665000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 45 coordinates: [ 0.402543650000000, 0.392758775000000, 0.248063665000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 46 coordinates: [ 0.402543650000000, 0.892758775000000, 0.248063665000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 47 coordinates: [ 0.402543650000000, 0.392758775000000, 0.748063665000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 48 coordinates: [ 0.402543650000000, 0.892758775000000, 0.748063665000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 49 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 50 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 51 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 52 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 53 coordinates: [ 0.750000000000000, 0.375000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 54 coordinates: [ 0.750000000000000, 0.875000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 55 coordinates: [ 0.750000000000000, 0.375000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 56 coordinates: [ 0.750000000000000, 0.875000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 57 coordinates: [ 0.097456350000000, 0.142758775000000, 0.001936335000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 58 coordinates: [ 0.097456350000000, 0.642758775000000, 0.001936335000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 59 coordinates: [ 0.097456350000000, 0.142758775000000, 0.501936335000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 60 coordinates: [ 0.097456350000000, 0.642758775000000, 0.501936335000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 61 coordinates: [ 0.597456350000000, 0.107241225000000, 0.251936335000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 62 coordinates: [ 0.597456350000000, 0.607241225000000, 0.251936335000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 63 coordinates: [ 0.597456350000000, 0.107241225000000, 0.751936335000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 64 coordinates: [ 0.597456350000000, 0.607241225000000, 0.751936335000000 ] mass: 22.989769 reduced_to: 37 - symbol: S # 65 coordinates: [ 0.364137660000000, 0.279965485000000, 0.375657315000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.364137660000000, 0.779965485000000, 0.375657315000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.364137660000000, 0.279965485000000, 0.875657315000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.364137660000000, 0.779965485000000, 0.875657315000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.135862340000000, 0.029965485000000, 0.374342685000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.135862340000000, 0.529965485000000, 0.374342685000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.135862340000000, 0.029965485000000, 0.874342685000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.135862340000000, 0.529965485000000, 0.874342685000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.635862340000000, 0.220034515000000, 0.124342685000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.635862340000000, 0.720034515000000, 0.124342685000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.635862340000000, 0.220034515000000, 0.624342685000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.635862340000000, 0.720034515000000, 0.624342685000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.864137660000000, 0.470034515000000, 0.125657315000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.864137660000000, 0.970034515000000, 0.125657315000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.864137660000000, 0.470034515000000, 0.625657315000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.864137660000000, 0.970034515000000, 0.625657315000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.000000000000000, 0.320353085000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.000000000000000, 0.820353085000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.000000000000000, 0.320353085000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.000000000000000, 0.820353085000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.000000000000000, 0.179646915000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.000000000000000, 0.679646915000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.000000000000000, 0.179646915000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.000000000000000, 0.679646915000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.864137660000000, 0.029965485000000, 0.375657315000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 90 coordinates: [ 0.864137660000000, 0.529965485000000, 0.375657315000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 91 coordinates: [ 0.864137660000000, 0.029965485000000, 0.875657315000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 92 coordinates: [ 0.864137660000000, 0.529965485000000, 0.875657315000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 93 coordinates: [ 0.635862340000000, 0.279965485000000, 0.374342685000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 94 coordinates: [ 0.635862340000000, 0.779965485000000, 0.374342685000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 95 coordinates: [ 0.635862340000000, 0.279965485000000, 0.874342685000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 96 coordinates: [ 0.635862340000000, 0.779965485000000, 0.874342685000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 97 coordinates: [ 0.135862340000000, 0.470034515000000, 0.124342685000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 98 coordinates: [ 0.135862340000000, 0.970034515000000, 0.124342685000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 99 coordinates: [ 0.135862340000000, 0.470034515000000, 0.624342685000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 100 coordinates: [ 0.135862340000000, 0.970034515000000, 0.624342685000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 101 coordinates: [ 0.364137660000000, 0.220034515000000, 0.125657315000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 102 coordinates: [ 0.364137660000000, 0.720034515000000, 0.125657315000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 103 coordinates: [ 0.364137660000000, 0.220034515000000, 0.625657315000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 104 coordinates: [ 0.364137660000000, 0.720034515000000, 0.625657315000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 105 coordinates: [ 0.500000000000000, 0.070353085000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 106 coordinates: [ 0.500000000000000, 0.570353085000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 107 coordinates: [ 0.500000000000000, 0.070353085000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 108 coordinates: [ 0.500000000000000, 0.570353085000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 109 coordinates: [ 0.500000000000000, 0.429646915000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 110 coordinates: [ 0.500000000000000, 0.929646915000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 111 coordinates: [ 0.500000000000000, 0.429646915000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 112 coordinates: [ 0.500000000000000, 0.929646915000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 85born_effective_charge:- # 1 (B) - 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