# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f77c4c1-4e9a-4f15-af8d-634b8ee59135/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 Na2ZnBr4 / Pnma (62) / materials id 28830](https://mdr.nims.go.jp/datasets/b5b9c34a-d01a-47b3-a425-4252071ab4f9) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 14.397177890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.520517600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.690829590000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.269833280000000, 0.250000000000000, 0.011550180000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.230166720000000, 0.750000000000000, 0.511550180000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.730166720000000, 0.750000000000000, 0.988449820000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.769833280000000, 0.250000000000000, 0.488449820000000 ] mass: 22.989769 - symbol: Zn # 9 coordinates: [ 0.091254640000000, 0.250000000000000, 0.596015720000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.408745360000000, 0.750000000000000, 0.096015720000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.908745360000000, 0.750000000000000, 0.403984280000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.591254640000000, 0.250000000000000, 0.903984280000000 ] mass: 65.380000 - symbol: Br # 13 coordinates: [ 0.092043570000000, 0.250000000000000, 0.240540760000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.407956430000000, 0.750000000000000, 0.740540760000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.907956430000000, 0.750000000000000, 0.759459240000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.592043570000000, 0.250000000000000, 0.259459240000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.435987890000000, 0.250000000000000, 0.763471860000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.064012110000000, 0.750000000000000, 0.263471860000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.564012110000000, 0.750000000000000, 0.236528140000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.935987890000000, 0.250000000000000, 0.736528140000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.167508330000000, 0.474158800000000, 0.745438540000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.332491670000000, 0.525841200000000, 0.245438540000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.832491670000000, 0.974158800000000, 0.254561460000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.667508330000000, 0.025841200000000, 0.754561460000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.832491670000000, 0.525841200000000, 0.254561460000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.667508330000000, 0.474158800000000, 0.754561460000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.167508330000000, 0.025841200000000, 0.745438540000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.332491670000000, 0.974158800000000, 0.245438540000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.069458056824774, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117363762032485, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149458297592063 ] # c*unit_cell: lattice: - [ 14.397177890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.520517600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.690829590000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.269833280000000, 0.250000000000000, 0.011550180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.230166720000000, 0.750000000000000, 0.511550180000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.730166720000000, 0.750000000000000, 0.988449820000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.769833280000000, 0.250000000000000, 0.488449820000000 ] mass: 22.989769 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.091254640000000, 0.250000000000000, 0.596015720000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.408745360000000, 0.750000000000000, 0.096015720000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.908745360000000, 0.750000000000000, 0.403984280000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.591254640000000, 0.250000000000000, 0.903984280000000 ] mass: 65.380000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.092043570000000, 0.250000000000000, 0.240540760000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.407956430000000, 0.750000000000000, 0.740540760000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.907956430000000, 0.750000000000000, 0.759459240000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.592043570000000, 0.250000000000000, 0.259459240000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.435987890000000, 0.250000000000000, 0.763471860000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.064012110000000, 0.750000000000000, 0.263471860000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.564012110000000, 0.750000000000000, 0.236528140000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.935987890000000, 0.250000000000000, 0.736528140000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.167508330000000, 0.474158800000000, 0.745438540000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.332491670000000, 0.525841200000000, 0.245438540000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.832491670000000, 0.974158800000000, 0.254561460000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.667508330000000, 0.025841200000000, 0.754561460000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.832491670000000, 0.525841200000000, 0.254561460000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.667508330000000, 0.474158800000000, 0.754561460000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.167508330000000, 0.025841200000000, 0.745438540000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.332491670000000, 0.974158800000000, 0.245438540000000 ] mass: 79.904000 reduced_to: 28supercell: lattice: - [ 14.397177890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.041035200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.381659180000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.269833280000000, 0.125000000000000, 0.005775090000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.269833280000000, 0.625000000000000, 0.005775090000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.269833280000000, 0.125000000000000, 0.505775090000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.269833280000000, 0.625000000000000, 0.505775090000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.230166720000000, 0.375000000000000, 0.255775090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.230166720000000, 0.875000000000000, 0.255775090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.230166720000000, 0.375000000000000, 0.755775090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.230166720000000, 0.875000000000000, 0.755775090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.730166720000000, 0.375000000000000, 0.494224910000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.730166720000000, 0.875000000000000, 0.494224910000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.730166720000000, 0.375000000000000, 0.994224910000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.730166720000000, 0.875000000000000, 0.994224910000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.769833280000000, 0.125000000000000, 0.244224910000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.769833280000000, 0.625000000000000, 0.244224910000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.769833280000000, 0.125000000000000, 0.744224910000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.769833280000000, 0.625000000000000, 0.744224910000000 ] mass: 22.989769 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.091254640000000, 0.125000000000000, 0.298007860000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.091254640000000, 0.625000000000000, 0.298007860000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.091254640000000, 0.125000000000000, 0.798007860000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.091254640000000, 0.625000000000000, 0.798007860000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.408745360000000, 0.375000000000000, 0.048007860000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.408745360000000, 0.875000000000000, 0.048007860000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.408745360000000, 0.375000000000000, 0.548007860000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.408745360000000, 0.875000000000000, 0.548007860000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.908745360000000, 0.375000000000000, 0.201992140000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.908745360000000, 0.875000000000000, 0.201992140000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.908745360000000, 0.375000000000000, 0.701992140000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.908745360000000, 0.875000000000000, 0.701992140000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.591254640000000, 0.125000000000000, 0.451992140000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.591254640000000, 0.625000000000000, 0.451992140000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.591254640000000, 0.125000000000000, 0.951992140000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.591254640000000, 0.625000000000000, 0.951992140000000 ] mass: 65.380000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.092043570000000, 0.125000000000000, 0.120270380000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.092043570000000, 0.625000000000000, 0.120270380000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.092043570000000, 0.125000000000000, 0.620270380000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.092043570000000, 0.625000000000000, 0.620270380000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.407956430000000, 0.375000000000000, 0.370270380000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.407956430000000, 0.875000000000000, 0.370270380000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.407956430000000, 0.375000000000000, 0.870270380000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.407956430000000, 0.875000000000000, 0.870270380000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.907956430000000, 0.375000000000000, 0.379729620000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.907956430000000, 0.875000000000000, 0.379729620000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.907956430000000, 0.375000000000000, 0.879729620000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.907956430000000, 0.875000000000000, 0.879729620000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.592043570000000, 0.125000000000000, 0.129729620000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.592043570000000, 0.625000000000000, 0.129729620000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.592043570000000, 0.125000000000000, 0.629729620000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.592043570000000, 0.625000000000000, 0.629729620000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.435987890000000, 0.125000000000000, 0.381735930000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.435987890000000, 0.625000000000000, 0.381735930000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.435987890000000, 0.125000000000000, 0.881735930000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.435987890000000, 0.625000000000000, 0.881735930000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.064012110000000, 0.375000000000000, 0.131735930000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.064012110000000, 0.875000000000000, 0.131735930000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.064012110000000, 0.375000000000000, 0.631735930000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.064012110000000, 0.875000000000000, 0.631735930000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.564012110000000, 0.375000000000000, 0.118264070000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.564012110000000, 0.875000000000000, 0.118264070000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.564012110000000, 0.375000000000000, 0.618264070000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.564012110000000, 0.875000000000000, 0.618264070000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.935987890000000, 0.125000000000000, 0.368264070000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.935987890000000, 0.625000000000000, 0.368264070000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.935987890000000, 0.125000000000000, 0.868264070000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.935987890000000, 0.625000000000000, 0.868264070000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.167508330000000, 0.237079400000000, 0.372719270000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.167508330000000, 0.737079400000000, 0.372719270000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.167508330000000, 0.237079400000000, 0.872719270000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.167508330000000, 0.737079400000000, 0.872719270000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.332491670000000, 0.262920600000000, 0.122719270000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.332491670000000, 0.762920600000000, 0.122719270000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.332491670000000, 0.262920600000000, 0.622719270000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.332491670000000, 0.762920600000000, 0.622719270000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.832491670000000, 0.487079400000000, 0.127280730000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.832491670000000, 0.987079400000000, 0.127280730000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.832491670000000, 0.487079400000000, 0.627280730000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.832491670000000, 0.987079400000000, 0.627280730000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.667508330000000, 0.012920600000000, 0.377280730000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.667508330000000, 0.512920600000000, 0.377280730000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.667508330000000, 0.012920600000000, 0.877280730000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.667508330000000, 0.512920600000000, 0.877280730000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 97 coordinates: [ 0.832491670000000, 0.262920600000000, 0.127280730000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.832491670000000, 0.762920600000000, 0.127280730000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.832491670000000, 0.262920600000000, 0.627280730000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.832491670000000, 0.762920600000000, 0.627280730000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.667508330000000, 0.237079400000000, 0.377280730000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 102 coordinates: [ 0.667508330000000, 0.737079400000000, 0.377280730000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 103 coordinates: [ 0.667508330000000, 0.237079400000000, 0.877280730000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 104 coordinates: [ 0.667508330000000, 0.737079400000000, 0.877280730000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 105 coordinates: [ 0.167508330000000, 0.012920600000000, 0.372719270000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 106 coordinates: [ 0.167508330000000, 0.512920600000000, 0.372719270000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 107 coordinates: [ 0.167508330000000, 0.012920600000000, 0.872719270000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 108 coordinates: [ 0.167508330000000, 0.512920600000000, 0.872719270000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 109 coordinates: [ 0.332491670000000, 0.487079400000000, 0.122719270000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 110 coordinates: [ 0.332491670000000, 0.987079400000000, 0.122719270000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 111 coordinates: [ 0.332491670000000, 0.487079400000000, 0.622719270000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.332491670000000, 0.987079400000000, 0.622719270000000 ] mass: 79.904000 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 0.965614030000000, -0.217637150000000, -0.065184300000000 ] - [ -0.168706350000000, 1.138118870000000, 0.112502280000000 ] - [ 0.033040230000000, -0.033299250000000, 1.230076370000000 ]- # 2 (Na) - [ 0.965614030000000, -0.217637150000000, 0.065184300000000 ] - [ -0.168706350000000, 1.138118870000000, -0.112502280000000 ] - [ -0.033040230000000, 0.033299250000000, 1.230076370000000 ]- # 3 (Na) - [ 0.965614030000000, 0.217637150000000, -0.065184300000000 ] - [ 0.168706350000000, 1.138118870000000, -0.112502280000000 ] - [ 0.033040230000000, 0.033299250000000, 1.230076370000000 ]- # 4 (Na) - [ 0.965614030000000, 0.217637150000000, 0.065184300000000 ] - [ 0.168706350000000, 1.138118870000000, 0.112502280000000 ] - [ -0.033040230000000, -0.033299250000000, 1.230076370000000 ]- # 5 (Na) - [ 1.310876030000000, 0.000000000000000, 0.039195310000000 ] - [ 0.000000000000000, 1.189012840000000, 0.000000000000000 ] - [ -0.044871310000000, 0.000000000000000, 1.100490690000000 ]- # 6 (Na) - [ 1.310876030000000, 0.000000000000000, -0.039195310000000 ] - [ 0.000000000000000, 1.189012840000000, 0.000000000000000 ] - [ 0.044871310000000, 0.000000000000000, 1.100490690000000 ]- # 7 (Na) - [ 1.310876030000000, 0.000000000000000, 0.039195310000000 ] - [ 0.000000000000000, 1.189012840000000, 0.000000000000000 ] - [ -0.044871310000000, 0.000000000000000, 1.100490690000000 ]- # 8 (Na) - [ 1.310876030000000, 0.000000000000000, -0.039195310000000 ] - [ 0.000000000000000, 1.189012840000000, 0.000000000000000 ] - [ 0.044871310000000, 0.000000000000000, 1.100490690000000 ]- # 9 (Zn) - [ 1.672951110000000, 0.000000000000000, 0.001354720000000 ] - [ 0.000000000000000, 1.751353470000000, 0.000000000000000 ] - [ 0.016538000000000, 0.000000000000000, 2.049497680000000 ]- # 10 (Zn) - [ 1.672951110000000, 0.000000000000000, -0.001354720000000 ] - [ 0.000000000000000, 1.751353470000000, 0.000000000000000 ] - [ -0.016538000000000, 0.000000000000000, 2.049497680000000 ]- # 11 (Zn) - [ 1.672951110000000, 0.000000000000000, 0.001354720000000 ] - [ 0.000000000000000, 1.751353470000000, 0.000000000000000 ] - [ 0.016538000000000, 0.000000000000000, 2.049497680000000 ]- # 12 (Zn) - [ 1.672951110000000, 0.000000000000000, -0.001354720000000 ] - [ 0.000000000000000, 1.751353470000000, 0.000000000000000 ] - [ -0.016538000000000, 0.000000000000000, 2.049497680000000 ]- # 13 (Br) - [ -0.743585880000000, 0.000000000000000, -0.004464780000000 ] - [ 0.000000000000000, -0.726351380000000, 0.000000000000000 ] - [ -0.002680010000000, 0.000000000000000, -1.633532840000000 ]- # 14 (Br) - [ -0.743585880000000, 0.000000000000000, 0.004464780000000 ] - [ 0.000000000000000, -0.726351380000000, 0.000000000000000 ] - [ 0.002680010000000, 0.000000000000000, -1.633532840000000 ]- # 15 (Br) - [ -0.743585880000000, 0.000000000000000, -0.004464780000000 ] - [ 0.000000000000000, -0.726351380000000, 0.000000000000000 ] - [ -0.002680010000000, 0.000000000000000, -1.633532840000000 ]- # 16 (Br) - [ -0.743585880000000, 0.000000000000000, 0.004464780000000 ] - [ 0.000000000000000, -0.726351380000000, 0.000000000000000 ] - [ 0.002680010000000, 0.000000000000000, -1.633532840000000 ]- # 17 (Br) - [ -1.387963320000000, 0.000000000000000, -0.102950470000000 ] - [ 0.000000000000000, -0.739095690000000, 0.000000000000000 ] - [ -0.058425890000000, 0.000000000000000, -0.916799620000000 ]- # 18 (Br) - [ -1.387963320000000, 0.000000000000000, 0.102950470000000 ] - [ 0.000000000000000, -0.739095690000000, 0.000000000000000 ] - [ 0.058425890000000, 0.000000000000000, -0.916799620000000 ]- # 19 (Br) - [ -1.387963320000000, 0.000000000000000, -0.102950470000000 ] - [ 0.000000000000000, -0.739095690000000, 0.000000000000000 ] - [ -0.058425890000000, 0.000000000000000, -0.916799620000000 ]- # 20 (Br) - [ -1.387963320000000, 0.000000000000000, 0.102950470000000 ] - [ 0.000000000000000, -0.739095690000000, 0.000000000000000 ] - [ 0.058425890000000, 0.000000000000000, -0.916799620000000 ]- # 21 (Br) - [ -0.908945990000000, -0.234367230000000, -0.069570240000000 ] - [ -0.277856470000000, -1.306519050000000, -0.098294350000000 ] - [ -0.056380750000000, -0.054080810000000, -0.914866140000000 ]- # 22 (Br) - [ -0.908945990000000, -0.234367230000000, 0.069570240000000 ] - [ -0.277856470000000, -1.306519050000000, 0.098294350000000 ] - [ 0.056380750000000, 0.054080810000000, -0.914866140000000 ]- # 23 (Br) - [ -0.908945990000000, 0.234367230000000, -0.069570240000000 ] - [ 0.277856470000000, -1.306519050000000, 0.098294350000000 ] - [ -0.056380750000000, 0.054080810000000, -0.914866140000000 ]- # 24 (Br) - [ -0.908945990000000, 0.234367230000000, 0.069570240000000 ] - [ 0.277856470000000, -1.306519050000000, -0.098294350000000 ] - [ 0.056380750000000, -0.054080810000000, -0.914866140000000 ]- # 25 (Br) - [ -0.908945990000000, -0.234367230000000, -0.069570240000000 ] - [ -0.277856470000000, -1.306519050000000, -0.098294350000000 ] - [ -0.056380750000000, -0.054080810000000, -0.914866140000000 ]- # 26 (Br) - [ -0.908945990000000, -0.234367230000000, 0.069570240000000 ] - [ -0.277856470000000, -1.306519050000000, 0.098294350000000 ] - [ 0.056380750000000, 0.054080810000000, -0.914866140000000 ]- # 27 (Br) - [ -0.908945990000000, 0.234367230000000, -0.069570240000000 ] - [ 0.277856470000000, -1.306519050000000, 0.098294350000000 ] - [ -0.056380750000000, 0.054080810000000, -0.914866140000000 ]- # 28 (Br) - [ -0.908945990000000, 0.234367230000000, 0.069570240000000 ] - [ 0.277856470000000, -1.306519050000000, -0.098294350000000 ] - [ 0.056380750000000, -0.054080810000000, -0.914866140000000 ]dielectric_constant: - [ 2.989781670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.984114260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.124624390000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0157425700000000, 0.0019215500000000, 0.0011275200000000 ] - [ -0.0000987300000000, -0.0000511500000000, -0.0000642000000000 ] - 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[ 0.0019210800000000, -0.0205085000000000, -0.0051441500000000 ] - [ -0.0000509400000000, 0.0003804100000000, 0.0000466400000000 ] - [ 0.0002008900000000, -0.0005603900000000, -0.0000408700000000 ] - [ -0.0000347000000000, 0.0002673000000000, 0.0000343100000000 ] - [ -0.0000378500000000, -0.0001378900000000, 0.0000217900000000 ] - [ -0.0000345900000000, 0.0001583700000000, -0.0000105800000000 ] - [ -0.0000379900000000, -0.0001382400000000, 0.0000220000000000 ] - [ -0.0000341600000000, 0.0001580500000000, -0.0000106700000000 ] - [ 0.0000099500000000, 0.0015681600000000, -0.0000560600000000 ] - [ 0.0000092100000000, 0.0015800400000000, -0.0000550200000000 ] - [ 0.0000889700000000, 0.0001454200000000, -0.0000042600000000 ] - [ 0.0000888200000000, 0.0001451400000000, -0.0000044000000000 ] - [ -0.0000656600000000, -0.0000189100000000, -0.0000363100000000 ] - [ -0.0000072800000000, -0.0000041200000000, 0.0000453800000000 ] - [ -0.0000073700000000, -0.0000036200000000, 0.0000452700000000 ] - 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