# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/024ff11e-6b0a-43b3-ab05-26eaa4483ee1/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 Na2CuSbS3 / P2_1/c (14) / materials id 555871](https://mdr.nims.go.jp/datasets/d6bf808c-fe42-434b-bd16-88a96440398d) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.787570600000000, 0.000000000000000, -0.031424090000000 ] # a - [ 0.000000000000000, 16.866231570000000, 0.000000000000000 ] # b - [ -3.183655010000000, 0.000000000000000, 6.227650570000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.157502390000000, 0.961072640000000, 0.310111160000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.842497610000000, 0.461072640000000, 0.189888840000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.425731250000000, 0.884096330000000, 0.883074360000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.574268750000000, 0.384096330000000, 0.616925640000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.574268750000000, 0.115903670000000, 0.116925640000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.425731250000000, 0.615903670000000, 0.383074360000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.842497610000000, 0.038927360000000, 0.689888840000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.157502390000000, 0.538927360000000, 0.810111160000000 ] mass: 22.989769 - symbol: Cu # 9 coordinates: [ 0.106977170000000, 0.785867950000000, 0.093237460000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.106977170000000, 0.714132050000000, 0.593237460000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.893022830000000, 0.214132050000000, 0.906762540000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.893022830000000, 0.285867950000000, 0.406762540000000 ] mass: 63.546000 - symbol: Sb # 13 coordinates: [ 0.745441030000000, 0.825251470000000, 0.517777340000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.254558970000000, 0.174748530000000, 0.482222660000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.745441030000000, 0.674748530000000, 0.017777340000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.254558970000000, 0.325251470000000, 0.982222660000000 ] mass: 121.760000 - symbol: S # 17 coordinates: [ 0.286147420000000, 0.801646180000000, 0.450307030000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.341422010000000, 0.056172220000000, 0.696308740000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.086137330000000, 0.387621580000000, 0.627726340000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.341422010000000, 0.443827780000000, 0.196308740000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.286147420000000, 0.698353820000000, 0.950307030000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.713852580000000, 0.301646180000000, 0.049692970000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.913862670000000, 0.887621580000000, 0.872273660000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.658577990000000, 0.943827780000000, 0.303691260000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.658577990000000, 0.556172220000000, 0.803691260000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.713852580000000, 0.198353820000000, 0.549692970000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.086137330000000, 0.112378420000000, 0.127726340000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.913862670000000, 0.612378420000000, 0.372273660000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.173264996192913, 0.000000000000000, 0.088575292879221 ] # a* - [ 0.000000000000000, 0.059290067010505, 0.000000000000000 ] # b* - [ 0.000874277510117, 0.000000000000000, 0.161021140589655 ] # c*unit_cell: lattice: - [ 5.787570600000000, 0.000000000000000, -0.031424090000000 ] # a - [ 0.000000000000000, 16.866231570000000, 0.000000000000000 ] # b - [ -3.183655010000000, 0.000000000000000, 6.227650570000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.157502390000000, 0.961072640000000, 0.310111160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.842497610000000, 0.461072640000000, 0.189888840000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.425731250000000, 0.884096330000000, 0.883074360000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.574268750000000, 0.384096330000000, 0.616925640000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.574268750000000, 0.115903670000000, 0.116925640000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.425731250000000, 0.615903670000000, 0.383074360000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.842497610000000, 0.038927360000000, 0.689888840000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.157502390000000, 0.538927360000000, 0.810111160000000 ] mass: 22.989769 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.106977170000000, 0.785867950000000, 0.093237460000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.106977170000000, 0.714132050000000, 0.593237460000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.893022830000000, 0.214132050000000, 0.906762540000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.893022830000000, 0.285867950000000, 0.406762540000000 ] mass: 63.546000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.745441030000000, 0.825251470000000, 0.517777340000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.254558970000000, 0.174748530000000, 0.482222660000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.745441030000000, 0.674748530000000, 0.017777340000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.254558970000000, 0.325251470000000, 0.982222660000000 ] mass: 121.760000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.286147420000000, 0.801646180000000, 0.450307030000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.341422010000000, 0.056172220000000, 0.696308740000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.086137330000000, 0.387621580000000, 0.627726340000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.341422010000000, 0.443827780000000, 0.196308740000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.286147420000000, 0.698353820000000, 0.950307030000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.713852580000000, 0.301646180000000, 0.049692970000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.913862670000000, 0.887621580000000, 0.872273660000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.658577990000000, 0.943827780000000, 0.303691260000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.658577990000000, 0.556172220000000, 0.803691260000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.713852580000000, 0.198353820000000, 0.549692970000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.086137330000000, 0.112378420000000, 0.127726340000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.913862670000000, 0.612378420000000, 0.372273660000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 11.575141199999999, 0.000000000000000, -0.062848180000000 ] # a - [ 0.000000000000000, 16.866231570000000, 0.000000000000000 ] # b - [ -6.367310020000000, 0.000000000000000, 12.455301140000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.078751195000000, 0.961072640000000, 0.155055580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.578751195000000, 0.961072640000000, 0.155055580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.078751195000000, 0.961072640000000, 0.655055580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.578751195000000, 0.961072640000000, 0.655055580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.421248805000000, 0.461072640000000, 0.094944420000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.921248805000000, 0.461072640000000, 0.094944420000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.421248805000000, 0.461072640000000, 0.594944420000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.921248805000000, 0.461072640000000, 0.594944420000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.212865625000000, 0.884096330000000, 0.441537180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.712865625000000, 0.884096330000000, 0.441537180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.212865625000000, 0.884096330000000, 0.941537180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.712865625000000, 0.884096330000000, 0.941537180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.287134375000000, 0.384096330000000, 0.308462820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.787134375000000, 0.384096330000000, 0.308462820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.287134375000000, 0.384096330000000, 0.808462820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.787134375000000, 0.384096330000000, 0.808462820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.287134375000000, 0.115903670000000, 0.058462820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.787134375000000, 0.115903670000000, 0.058462820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.287134375000000, 0.115903670000000, 0.558462820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.787134375000000, 0.115903670000000, 0.558462820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.212865625000000, 0.615903670000000, 0.191537180000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.712865625000000, 0.615903670000000, 0.191537180000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.212865625000000, 0.615903670000000, 0.691537180000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.712865625000000, 0.615903670000000, 0.691537180000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.421248805000000, 0.038927360000000, 0.344944420000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.921248805000000, 0.038927360000000, 0.344944420000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.421248805000000, 0.038927360000000, 0.844944420000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.921248805000000, 0.038927360000000, 0.844944420000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.078751195000000, 0.538927360000000, 0.405055580000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.578751195000000, 0.538927360000000, 0.405055580000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.078751195000000, 0.538927360000000, 0.905055580000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.578751195000000, 0.538927360000000, 0.905055580000000 ] mass: 22.989769 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.053488585000000, 0.785867950000000, 0.046618730000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.553488585000000, 0.785867950000000, 0.046618730000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.053488585000000, 0.785867950000000, 0.546618730000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.553488585000000, 0.785867950000000, 0.546618730000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.053488585000000, 0.714132050000000, 0.296618730000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.553488585000000, 0.714132050000000, 0.296618730000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.053488585000000, 0.714132050000000, 0.796618730000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.553488585000000, 0.714132050000000, 0.796618730000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.446511415000000, 0.214132050000000, 0.453381270000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.946511415000000, 0.214132050000000, 0.453381270000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.446511415000000, 0.214132050000000, 0.953381270000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.946511415000000, 0.214132050000000, 0.953381270000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.446511415000000, 0.285867950000000, 0.203381270000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.946511415000000, 0.285867950000000, 0.203381270000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.446511415000000, 0.285867950000000, 0.703381270000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 48 coordinates: [ 0.946511415000000, 0.285867950000000, 0.703381270000000 ] mass: 63.546000 reduced_to: 45 - symbol: Sb # 49 coordinates: [ 0.372720515000000, 0.825251470000000, 0.258888670000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.872720515000000, 0.825251470000000, 0.258888670000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 51 coordinates: [ 0.372720515000000, 0.825251470000000, 0.758888670000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 52 coordinates: [ 0.872720515000000, 0.825251470000000, 0.758888670000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 53 coordinates: [ 0.127279485000000, 0.174748530000000, 0.241111330000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.627279485000000, 0.174748530000000, 0.241111330000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 55 coordinates: [ 0.127279485000000, 0.174748530000000, 0.741111330000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 56 coordinates: [ 0.627279485000000, 0.174748530000000, 0.741111330000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 57 coordinates: [ 0.372720515000000, 0.674748530000000, 0.008888670000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.872720515000000, 0.674748530000000, 0.008888670000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 59 coordinates: [ 0.372720515000000, 0.674748530000000, 0.508888670000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 60 coordinates: [ 0.872720515000000, 0.674748530000000, 0.508888670000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 61 coordinates: [ 0.127279485000000, 0.325251470000000, 0.491111330000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 62 coordinates: [ 0.627279485000000, 0.325251470000000, 0.491111330000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 63 coordinates: [ 0.127279485000000, 0.325251470000000, 0.991111330000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 64 coordinates: [ 0.627279485000000, 0.325251470000000, 0.991111330000000 ] mass: 121.760000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.143073710000000, 0.801646180000000, 0.225153515000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.643073710000000, 0.801646180000000, 0.225153515000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.143073710000000, 0.801646180000000, 0.725153515000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.643073710000000, 0.801646180000000, 0.725153515000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.170711005000000, 0.056172220000000, 0.348154370000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.670711005000000, 0.056172220000000, 0.348154370000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.170711005000000, 0.056172220000000, 0.848154370000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.670711005000000, 0.056172220000000, 0.848154370000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.043068665000000, 0.387621580000000, 0.313863170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.543068665000000, 0.387621580000000, 0.313863170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.043068665000000, 0.387621580000000, 0.813863170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.543068665000000, 0.387621580000000, 0.813863170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.170711005000000, 0.443827780000000, 0.098154370000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.670711005000000, 0.443827780000000, 0.098154370000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.170711005000000, 0.443827780000000, 0.598154370000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.670711005000000, 0.443827780000000, 0.598154370000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.143073710000000, 0.698353820000000, 0.475153515000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.643073710000000, 0.698353820000000, 0.475153515000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.143073710000000, 0.698353820000000, 0.975153515000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.643073710000000, 0.698353820000000, 0.975153515000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.356926290000000, 0.301646180000000, 0.024846485000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.856926290000000, 0.301646180000000, 0.024846485000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.356926290000000, 0.301646180000000, 0.524846485000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.856926290000000, 0.301646180000000, 0.524846485000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.456931335000000, 0.887621580000000, 0.436136830000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.956931335000000, 0.887621580000000, 0.436136830000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.456931335000000, 0.887621580000000, 0.936136830000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.956931335000000, 0.887621580000000, 0.936136830000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.329288995000000, 0.943827780000000, 0.151845630000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.829288995000000, 0.943827780000000, 0.151845630000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.329288995000000, 0.943827780000000, 0.651845630000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.829288995000000, 0.943827780000000, 0.651845630000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.329288995000000, 0.556172220000000, 0.401845630000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.829288995000000, 0.556172220000000, 0.401845630000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.329288995000000, 0.556172220000000, 0.901845630000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.829288995000000, 0.556172220000000, 0.901845630000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.356926290000000, 0.198353820000000, 0.274846485000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.856926290000000, 0.198353820000000, 0.274846485000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.356926290000000, 0.198353820000000, 0.774846485000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.856926290000000, 0.198353820000000, 0.774846485000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.043068665000000, 0.112378420000000, 0.063863170000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.543068665000000, 0.112378420000000, 0.063863170000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.043068665000000, 0.112378420000000, 0.563863170000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.543068665000000, 0.112378420000000, 0.563863170000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.456931335000000, 0.612378420000000, 0.186136830000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.956931335000000, 0.612378420000000, 0.186136830000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.456931335000000, 0.612378420000000, 0.686136830000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.956931335000000, 0.612378420000000, 0.686136830000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.135224450000000, -0.154744820000000, 0.049622580000000 ] - [ -0.029495300000000, 1.542976740000000, 0.260955830000000 ] - [ -0.003592840000000, 0.272044860000000, 1.034225840000000 ]- # 2 (Na) - [ 1.135224450000000, 0.154744820000000, 0.049622580000000 ] - [ 0.029495300000000, 1.542976740000000, -0.260955830000000 ] - [ -0.003592840000000, -0.272044860000000, 1.034225840000000 ]- # 3 (Na) - [ 1.354310370000000, -0.076127530000000, -0.114865280000000 ] - [ 0.031990890000000, 1.287156720000000, -0.176759070000000 ] - [ -0.043804030000000, 0.067388580000000, 1.278186870000000 ]- # 4 (Na) - [ 1.354310370000000, 0.076127530000000, -0.114865280000000 ] - [ -0.031990890000000, 1.287156720000000, 0.176759070000000 ] - [ -0.043804030000000, -0.067388580000000, 1.278186870000000 ]- # 5 (Na) - [ 1.354310370000000, -0.076127530000000, -0.114865280000000 ] - [ 0.031990890000000, 1.287156720000000, -0.176759070000000 ] - [ -0.043804030000000, 0.067388580000000, 1.278186870000000 ]- # 6 (Na) - [ 1.354310370000000, 0.076127530000000, -0.114865280000000 ] - [ -0.031990890000000, 1.287156720000000, 0.176759070000000 ] - [ -0.043804030000000, -0.067388580000000, 1.278186870000000 ]- # 7 (Na) - [ 1.135224450000000, -0.154744820000000, 0.049622580000000 ] - [ -0.029495300000000, 1.542976740000000, 0.260955830000000 ] - [ -0.003592840000000, 0.272044860000000, 1.034225840000000 ]- # 8 (Na) - [ 1.135224450000000, 0.154744820000000, 0.049622580000000 ] - [ 0.029495300000000, 1.542976740000000, -0.260955830000000 ] - [ -0.003592840000000, -0.272044860000000, 1.034225840000000 ]- # 9 (Cu) - [ 1.122311380000000, 0.131834200000000, 0.096203090000000 ] - [ -0.076469280000000, 0.522065860000000, 0.020749730000000 ] - [ -0.122943030000000, 0.117719090000000, 0.524389350000000 ]- # 10 (Cu) - [ 1.122311380000000, -0.131834200000000, 0.096203090000000 ] - [ 0.076469280000000, 0.522065860000000, -0.020749730000000 ] - [ -0.122943030000000, -0.117719090000000, 0.524389350000000 ]- # 11 (Cu) - [ 1.122311380000000, 0.131834200000000, 0.096203090000000 ] - [ -0.076469280000000, 0.522065860000000, 0.020749730000000 ] - [ -0.122943030000000, 0.117719090000000, 0.524389350000000 ]- # 12 (Cu) - [ 1.122311380000000, -0.131834200000000, 0.096203090000000 ] - [ 0.076469280000000, 0.522065860000000, -0.020749730000000 ] - [ -0.122943030000000, -0.117719090000000, 0.524389350000000 ]- # 13 (Sb) - [ 3.251655690000000, -0.040505580000000, 0.142666060000000 ] - [ 0.476746270000000, 1.874691570000000, -0.306623450000000 ] - [ 0.433913790000000, 0.084798340000000, 2.659218870000000 ]- # 14 (Sb) - [ 3.251655690000000, -0.040505580000000, 0.142666060000000 ] - [ 0.476746270000000, 1.874691570000000, -0.306623450000000 ] - [ 0.433913790000000, 0.084798340000000, 2.659218870000000 ]- # 15 (Sb) - [ 3.251655690000000, 0.040505580000000, 0.142666060000000 ] - [ -0.476746270000000, 1.874691570000000, 0.306623450000000 ] - [ 0.433913790000000, -0.084798340000000, 2.659218870000000 ]- # 16 (Sb) - [ 3.251655690000000, 0.040505580000000, 0.142666060000000 ] - [ -0.476746270000000, 1.874691570000000, 0.306623450000000 ] - [ 0.433913790000000, -0.084798340000000, 2.659218870000000 ]- # 17 (S) - [ -4.600000670000000, -0.026255670000000, -0.217009730000000 ] - [ -0.363139850000000, -0.843220190000000, -0.135691590000000 ] - [ -0.437356860000000, -0.236508990000000, -1.210604910000000 ]- # 18 (S) - [ -1.232031290000000, 0.017947160000000, 0.037264680000000 ] - [ -0.177436300000000, -2.765759990000000, 0.747624600000000 ] - [ 0.058414620000000, 0.713396480000000, -1.845936940000000 ]- # 19 (S) - [ -1.031469930000000, 0.031396570000000, 0.006118600000000 ] - [ 0.061071570000000, -1.617910720000000, 0.226072520000000 ] - [ 0.115368340000000, 0.808420060000000, -2.439479060000000 ]- # 20 (S) - [ -1.232031290000000, -0.017947160000000, 0.037264680000000 ] - [ 0.177436300000000, -2.765759990000000, -0.747624600000000 ] - [ 0.058414620000000, -0.713396480000000, -1.845936940000000 ]- # 21 (S) - [ -4.600000670000000, 0.026255670000000, -0.217009730000000 ] - [ 0.363139850000000, -0.843220190000000, 0.135691590000000 ] - [ -0.437356860000000, 0.236508990000000, -1.210604910000000 ]- # 22 (S) - [ -4.600000670000000, 0.026255670000000, -0.217009730000000 ] - [ 0.363139850000000, -0.843220190000000, 0.135691590000000 ] - [ -0.437356860000000, 0.236508990000000, -1.210604910000000 ]- # 23 (S) - [ -1.031469930000000, -0.031396570000000, 0.006118600000000 ] - [ -0.061071570000000, -1.617910720000000, -0.226072520000000 ] - [ 0.115368340000000, -0.808420060000000, -2.439479060000000 ]- # 24 (S) - [ -1.232031290000000, 0.017947160000000, 0.037264680000000 ] - [ -0.177436300000000, -2.765759990000000, 0.747624600000000 ] - [ 0.058414620000000, 0.713396480000000, -1.845936940000000 ]- # 25 (S) - [ -1.232031290000000, -0.017947160000000, 0.037264680000000 ] - [ 0.177436300000000, -2.765759990000000, -0.747624600000000 ] - [ 0.058414620000000, -0.713396480000000, -1.845936940000000 ]- # 26 (S) - [ -4.600000670000000, -0.026255670000000, -0.217009730000000 ] - [ -0.363139850000000, -0.843220190000000, -0.135691590000000 ] - [ -0.437356860000000, -0.236508990000000, -1.210604910000000 ]- # 27 (S) - [ -1.031469930000000, -0.031396570000000, 0.006118600000000 ] - [ -0.061071570000000, -1.617910720000000, -0.226072520000000 ] - [ 0.115368340000000, -0.808420060000000, -2.439479060000000 ]- # 28 (S) - [ -1.031469930000000, 0.031396570000000, 0.006118600000000 ] - [ 0.061071570000000, -1.617910720000000, 0.226072520000000 ] - [ 0.115368340000000, 0.808420060000000, -2.439479060000000 ]dielectric_constant: - [ 12.709141669999999, 0.000000000000000, 0.484212090000000 ] - [ 0.000000000000000, 5.812599050000000, 0.000000000000000 ] - [ 0.484214700000000, 0.000000000000000, 6.652021420000000 ]displacements:- atom: 1 displacement: [ 0.0099998526014476, 0.0000000000000000, -0.0000542950211501 ] forces: - [ -0.0175887800000000, 0.0003889100000000, 0.0000842300000000 ] - [ 0.0010970400000000, -0.0004412000000000, 0.0000330800000000 ] - 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