# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb56d476-e015-49bf-9917-523e5aab77ec/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 NaSbCl6 / P4_2/m (84) / materials id 28177](https://mdr.nims.go.jp/datasets/d8b6dc13-f326-4b4f-b5d4-8b05e210d570) ## 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: "P4_2/m" number: 84 Hall_symbol: "-P 4c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.466261220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.466261220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.537073680000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Cl # 3 coordinates: [ 0.792628200000000, 0.192327640000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.807672360000000, 0.792628200000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.192327640000000, 0.207371800000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.207371800000000, 0.807672360000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.217970840000000, 0.353887350000000, 0.160287820000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.646112650000000, 0.217970840000000, 0.660287820000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.353887350000000, 0.782029160000000, 0.660287820000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.782029160000000, 0.646112650000000, 0.160287820000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.782029160000000, 0.646112650000000, 0.839712180000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.353887350000000, 0.782029160000000, 0.339712180000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.646112650000000, 0.217970840000000, 0.339712180000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.217970840000000, 0.353887350000000, 0.839712180000000 ] mass: 35.453000 - symbol: Sb # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.154648871423107, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.154648871423107, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094903009162597 ] # c*unit_cell: lattice: - [ 6.466261220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.466261220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.537073680000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.792628200000000, 0.192327640000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.807672360000000, 0.792628200000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.192327640000000, 0.207371800000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.207371800000000, 0.807672360000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.217970840000000, 0.353887350000000, 0.160287820000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.646112650000000, 0.217970840000000, 0.660287820000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.353887350000000, 0.782029160000000, 0.660287820000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.782029160000000, 0.646112650000000, 0.160287820000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.782029160000000, 0.646112650000000, 0.839712180000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.353887350000000, 0.782029160000000, 0.339712180000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.646112650000000, 0.217970840000000, 0.339712180000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.217970840000000, 0.353887350000000, 0.839712180000000 ] mass: 35.453000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 16supercell: lattice: - [ 12.932522440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.932522440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.074147360000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Cl # 17 coordinates: [ 0.396314100000000, 0.096163820000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.896314100000000, 0.096163820000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.396314100000000, 0.596163820000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.896314100000000, 0.596163820000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.396314100000000, 0.096163820000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 22 coordinates: [ 0.896314100000000, 0.096163820000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 23 coordinates: [ 0.396314100000000, 0.596163820000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.896314100000000, 0.596163820000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 25 coordinates: [ 0.403836180000000, 0.396314100000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.903836180000000, 0.396314100000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.403836180000000, 0.896314100000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.903836180000000, 0.896314100000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.403836180000000, 0.396314100000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.903836180000000, 0.396314100000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.403836180000000, 0.896314100000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 32 coordinates: [ 0.903836180000000, 0.896314100000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.096163820000000, 0.103685900000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.596163820000000, 0.103685900000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.096163820000000, 0.603685900000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.596163820000000, 0.603685900000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.096163820000000, 0.103685900000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.596163820000000, 0.103685900000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.096163820000000, 0.603685900000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.596163820000000, 0.603685900000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.103685900000000, 0.403836180000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.603685900000000, 0.403836180000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.103685900000000, 0.903836180000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.603685900000000, 0.903836180000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.103685900000000, 0.403836180000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.603685900000000, 0.403836180000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.103685900000000, 0.903836180000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.603685900000000, 0.903836180000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.108985420000000, 0.176943675000000, 0.080143910000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.608985420000000, 0.176943675000000, 0.080143910000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.108985420000000, 0.676943675000000, 0.080143910000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.608985420000000, 0.676943675000000, 0.080143910000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.108985420000000, 0.176943675000000, 0.580143910000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.608985420000000, 0.176943675000000, 0.580143910000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.108985420000000, 0.676943675000000, 0.580143910000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.608985420000000, 0.676943675000000, 0.580143910000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.323056325000000, 0.108985420000000, 0.330143910000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.823056325000000, 0.108985420000000, 0.330143910000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.323056325000000, 0.608985420000000, 0.330143910000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.823056325000000, 0.608985420000000, 0.330143910000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.323056325000000, 0.108985420000000, 0.830143910000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.823056325000000, 0.108985420000000, 0.830143910000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.323056325000000, 0.608985420000000, 0.830143910000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.823056325000000, 0.608985420000000, 0.830143910000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 65 coordinates: [ 0.176943675000000, 0.391014580000000, 0.330143910000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.676943675000000, 0.391014580000000, 0.330143910000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.176943675000000, 0.891014580000000, 0.330143910000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.676943675000000, 0.891014580000000, 0.330143910000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.176943675000000, 0.391014580000000, 0.830143910000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.676943675000000, 0.391014580000000, 0.830143910000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.176943675000000, 0.891014580000000, 0.830143910000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.676943675000000, 0.891014580000000, 0.830143910000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.391014580000000, 0.323056325000000, 0.080143910000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.891014580000000, 0.323056325000000, 0.080143910000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.391014580000000, 0.823056325000000, 0.080143910000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.891014580000000, 0.823056325000000, 0.080143910000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.391014580000000, 0.323056325000000, 0.580143910000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.891014580000000, 0.323056325000000, 0.580143910000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.391014580000000, 0.823056325000000, 0.580143910000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.891014580000000, 0.823056325000000, 0.580143910000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.391014580000000, 0.323056325000000, 0.419856090000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.891014580000000, 0.323056325000000, 0.419856090000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.391014580000000, 0.823056325000000, 0.419856090000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.891014580000000, 0.823056325000000, 0.419856090000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.391014580000000, 0.323056325000000, 0.919856090000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 86 coordinates: [ 0.891014580000000, 0.323056325000000, 0.919856090000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 87 coordinates: [ 0.391014580000000, 0.823056325000000, 0.919856090000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 88 coordinates: [ 0.891014580000000, 0.823056325000000, 0.919856090000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 89 coordinates: [ 0.176943675000000, 0.391014580000000, 0.169856090000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.676943675000000, 0.391014580000000, 0.169856090000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.176943675000000, 0.891014580000000, 0.169856090000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.676943675000000, 0.891014580000000, 0.169856090000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.176943675000000, 0.391014580000000, 0.669856090000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 94 coordinates: [ 0.676943675000000, 0.391014580000000, 0.669856090000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 95 coordinates: [ 0.176943675000000, 0.891014580000000, 0.669856090000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 96 coordinates: [ 0.676943675000000, 0.891014580000000, 0.669856090000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 97 coordinates: [ 0.323056325000000, 0.108985420000000, 0.169856090000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.823056325000000, 0.108985420000000, 0.169856090000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.323056325000000, 0.608985420000000, 0.169856090000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.823056325000000, 0.608985420000000, 0.169856090000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.323056325000000, 0.108985420000000, 0.669856090000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.823056325000000, 0.108985420000000, 0.669856090000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.323056325000000, 0.608985420000000, 0.669856090000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.823056325000000, 0.608985420000000, 0.669856090000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.108985420000000, 0.176943675000000, 0.419856090000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.608985420000000, 0.176943675000000, 0.419856090000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.108985420000000, 0.676943675000000, 0.419856090000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.608985420000000, 0.676943675000000, 0.419856090000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.108985420000000, 0.176943675000000, 0.919856090000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 110 coordinates: [ 0.608985420000000, 0.176943675000000, 0.919856090000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 111 coordinates: [ 0.108985420000000, 0.676943675000000, 0.919856090000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 112 coordinates: [ 0.608985420000000, 0.676943675000000, 0.919856090000000 ] mass: 35.453000 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 121born_effective_charge:- # 1 (Na) - [ 1.160397100000000, -0.078671360000000, 0.000000000000000 ] - [ 0.078671360000000, 1.160397100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.294659600000000 ]- # 2 (Na) - [ 1.160397100000000, -0.078671360000000, 0.000000000000000 ] - [ 0.078671360000000, 1.160397100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.294659600000000 ]- # 3 (Cl) - 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[ -0.862618150000000, -0.049449230000000, -0.233126830000000 ] - [ -0.147961140000000, -0.694014530000000, -0.333183680000000 ] - [ -0.275280910000000, -0.287250110000000, -0.997228250000000 ]- # 9 (Cl) - [ -0.862618150000000, -0.049449230000000, 0.233126830000000 ] - [ -0.147961140000000, -0.694014530000000, 0.333183680000000 ] - [ 0.275280910000000, 0.287250110000000, -0.997228250000000 ]- # 10 (Cl) - [ -0.694014530000000, 0.147961140000000, 0.333183680000000 ] - [ 0.049449230000000, -0.862618150000000, -0.233126830000000 ] - [ 0.287250110000000, -0.275280910000000, -0.997228250000000 ]- # 11 (Cl) - [ -0.694014530000000, 0.147961140000000, -0.333183680000000 ] - [ 0.049449230000000, -0.862618150000000, 0.233126830000000 ] - [ -0.287250110000000, 0.275280910000000, -0.997228250000000 ]- # 12 (Cl) - [ -0.862618150000000, -0.049449230000000, -0.233126830000000 ] - [ -0.147961140000000, -0.694014530000000, -0.333183680000000 ] - [ -0.275280910000000, -0.287250110000000, -0.997228250000000 ]- # 13 (Cl) - 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