# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a57c45a1-3efb-43a4-98c6-b30098e2767c/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 NaHS / P2_1/m (11) / materials id 634657](https://mdr.nims.go.jp/datasets/48b2d384-5cd4-4c7c-879e-ca958a69dc20) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.803126570000000, 0.000000000000000, 0.009997110000000 ] # a - [ 0.000000000000000, 4.474975190000000, 0.000000000000000 ] # b - [ -0.990242270000000, 0.000000000000000, 5.758666020000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.239047090000000, 0.250000000000000, 0.767815440000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.760952910000000, 0.750000000000000, 0.232184560000000 ] mass: 22.989769 - symbol: H # 3 coordinates: [ 0.569488120000000, 0.250000000000000, 0.393700740000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.430511880000000, 0.750000000000000, 0.606299260000000 ] mass: 1.007940 - symbol: S # 5 coordinates: [ 0.243643540000000, 0.250000000000000, 0.254861780000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.756356460000000, 0.750000000000000, 0.745138220000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.262822751333037, 0.000000000000000, 0.045194181601049 ] # a* - [ 0.000000000000000, 0.223464926070350, 0.000000000000000 ] # b* - [ -0.000456263298905, 0.000000000000000, 0.173572870057704 ] # c*unit_cell: lattice: - [ 3.803126570000000, 0.000000000000000, 0.009997110000000 ] # a - [ 0.000000000000000, 4.474975190000000, 0.000000000000000 ] # b - [ -0.990242270000000, 0.000000000000000, 5.758666020000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.239047090000000, 0.250000000000000, 0.767815440000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.760952910000000, 0.750000000000000, 0.232184560000000 ] mass: 22.989769 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.569488120000000, 0.250000000000000, 0.393700740000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.430511880000000, 0.750000000000000, 0.606299260000000 ] mass: 1.007940 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.243643540000000, 0.250000000000000, 0.254861780000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.756356460000000, 0.750000000000000, 0.745138220000000 ] mass: 32.065000 reduced_to: 6supercell: lattice: - [ 15.212506279999999, 0.000000000000000, 0.039988440000000 ] # a - [ 0.000000000000000, 13.424925570000001, 0.000000000000000 ] # b - [ -1.980484540000000, 0.000000000000000, 11.517332039999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.059761772500000, 0.083333333333333, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.309761772500000, 0.083333333333333, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.559761772500000, 0.083333333333333, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.809761772500000, 0.083333333333333, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.059761772500000, 0.416666666666667, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.309761772500000, 0.416666666666667, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.559761772500000, 0.416666666666667, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.809761772500000, 0.416666666666667, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.059761772500000, 0.750000000000000, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.309761772500000, 0.750000000000000, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.559761772500000, 0.750000000000000, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.809761772500000, 0.750000000000000, 0.383907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.059761772500000, 0.083333333333333, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.309761772500000, 0.083333333333333, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.559761772500000, 0.083333333333333, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.809761772500000, 0.083333333333333, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.059761772500000, 0.416666666666667, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.309761772500000, 0.416666666666667, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.559761772500000, 0.416666666666667, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.809761772500000, 0.416666666666667, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.059761772500000, 0.750000000000000, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.309761772500000, 0.750000000000000, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.559761772500000, 0.750000000000000, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.809761772500000, 0.750000000000000, 0.883907720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.190238227500000, 0.250000000000000, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.440238227500000, 0.250000000000000, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.690238227500000, 0.250000000000000, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.940238227500000, 0.250000000000000, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.190238227500000, 0.583333333333333, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.440238227500000, 0.583333333333333, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.690238227500000, 0.583333333333333, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.940238227500000, 0.583333333333333, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.190238227500000, 0.916666666666667, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 34 coordinates: [ 0.440238227500000, 0.916666666666667, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 35 coordinates: [ 0.690238227500000, 0.916666666666667, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 36 coordinates: [ 0.940238227500000, 0.916666666666667, 0.116092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 37 coordinates: [ 0.190238227500000, 0.250000000000000, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 38 coordinates: [ 0.440238227500000, 0.250000000000000, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 39 coordinates: [ 0.690238227500000, 0.250000000000000, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 40 coordinates: [ 0.940238227500000, 0.250000000000000, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 41 coordinates: [ 0.190238227500000, 0.583333333333333, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 42 coordinates: [ 0.440238227500000, 0.583333333333333, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 43 coordinates: [ 0.690238227500000, 0.583333333333333, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 44 coordinates: [ 0.940238227500000, 0.583333333333333, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 45 coordinates: [ 0.190238227500000, 0.916666666666667, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 46 coordinates: [ 0.440238227500000, 0.916666666666667, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 47 coordinates: [ 0.690238227500000, 0.916666666666667, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 48 coordinates: [ 0.940238227500000, 0.916666666666667, 0.616092280000000 ] mass: 22.989769 reduced_to: 25 - symbol: H # 49 coordinates: [ 0.142372030000000, 0.083333333333333, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.392372030000000, 0.083333333333333, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.642372030000000, 0.083333333333333, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.892372030000000, 0.083333333333333, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.142372030000000, 0.416666666666667, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.392372030000000, 0.416666666666667, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.642372030000000, 0.416666666666667, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.892372030000000, 0.416666666666667, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.142372030000000, 0.750000000000000, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 58 coordinates: [ 0.392372030000000, 0.750000000000000, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 59 coordinates: [ 0.642372030000000, 0.750000000000000, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 60 coordinates: [ 0.892372030000000, 0.750000000000000, 0.196850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 61 coordinates: [ 0.142372030000000, 0.083333333333333, 0.696850370000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 62 coordinates: [ 0.392372030000000, 0.083333333333333, 0.696850370000000 ] mass: 1.007940 reduced_to: 49 - 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symbol: H # 90 coordinates: [ 0.357627970000000, 0.583333333333333, 0.803149630000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 91 coordinates: [ 0.607627970000000, 0.583333333333333, 0.803149630000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 92 coordinates: [ 0.857627970000000, 0.583333333333333, 0.803149630000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 93 coordinates: [ 0.107627970000000, 0.916666666666667, 0.803149630000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 94 coordinates: [ 0.357627970000000, 0.916666666666667, 0.803149630000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 95 coordinates: [ 0.607627970000000, 0.916666666666667, 0.803149630000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 96 coordinates: [ 0.857627970000000, 0.916666666666667, 0.803149630000000 ] mass: 1.007940 reduced_to: 73 - symbol: S # 97 coordinates: [ 0.060910885000000, 0.083333333333333, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.310910885000000, 0.083333333333333, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.560910885000000, 0.083333333333333, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.810910885000000, 0.083333333333333, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.060910885000000, 0.416666666666667, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.310910885000000, 0.416666666666667, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.560910885000000, 0.416666666666667, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.810910885000000, 0.416666666666667, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.060910885000000, 0.750000000000000, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 106 coordinates: [ 0.310910885000000, 0.750000000000000, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 107 coordinates: [ 0.560910885000000, 0.750000000000000, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 108 coordinates: [ 0.810910885000000, 0.750000000000000, 0.127430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 109 coordinates: [ 0.060910885000000, 0.083333333333333, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 110 coordinates: [ 0.310910885000000, 0.083333333333333, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 111 coordinates: [ 0.560910885000000, 0.083333333333333, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 112 coordinates: [ 0.810910885000000, 0.083333333333333, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 113 coordinates: [ 0.060910885000000, 0.416666666666667, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 114 coordinates: [ 0.310910885000000, 0.416666666666667, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 115 coordinates: [ 0.560910885000000, 0.416666666666667, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 116 coordinates: [ 0.810910885000000, 0.416666666666667, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 117 coordinates: [ 0.060910885000000, 0.750000000000000, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 118 coordinates: [ 0.310910885000000, 0.750000000000000, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 119 coordinates: [ 0.560910885000000, 0.750000000000000, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 120 coordinates: [ 0.810910885000000, 0.750000000000000, 0.627430890000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 121 coordinates: [ 0.189089115000000, 0.250000000000000, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.439089115000000, 0.250000000000000, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.689089115000000, 0.250000000000000, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.939089115000000, 0.250000000000000, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.189089115000000, 0.583333333333333, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.439089115000000, 0.583333333333333, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.689089115000000, 0.583333333333333, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.939089115000000, 0.583333333333333, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 129 coordinates: [ 0.189089115000000, 0.916666666666667, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 130 coordinates: [ 0.439089115000000, 0.916666666666667, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 131 coordinates: [ 0.689089115000000, 0.916666666666667, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 132 coordinates: [ 0.939089115000000, 0.916666666666667, 0.372569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 133 coordinates: [ 0.189089115000000, 0.250000000000000, 0.872569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 134 coordinates: [ 0.439089115000000, 0.250000000000000, 0.872569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 135 coordinates: [ 0.689089115000000, 0.250000000000000, 0.872569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 136 coordinates: [ 0.939089115000000, 0.250000000000000, 0.872569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 137 coordinates: [ 0.189089115000000, 0.583333333333333, 0.872569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 138 coordinates: [ 0.439089115000000, 0.583333333333333, 0.872569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 139 coordinates: [ 0.689089115000000, 0.583333333333333, 0.872569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 140 coordinates: [ 0.939089115000000, 0.583333333333333, 0.872569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 141 coordinates: [ 0.189089115000000, 0.916666666666667, 0.872569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 142 coordinates: [ 0.439089115000000, 0.916666666666667, 0.872569110000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 143 coordinates: [ 0.689089115000000, 0.916666666666667, 0.872569110000000 ] mass: 32.065000 reduced_to: 121 - 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