# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf2aea88-de59-4553-98bc-f63328312e02/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 Na2Zn2O3 / P2_1/c (14) / materials id 8086](https://mdr.nims.go.jp/datasets/f7fdbe35-1c9e-4dd7-a086-97af22df7f14) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.806648380000000, 0.000000000000000, 0.005124430000000 ] # a - [ 0.000000000000000, 5.889253750000000, 0.000000000000000 ] # b - [ -2.811779200000000, 0.000000000000000, 5.241553630000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.359699280000000, 0.410374410000000, 0.247177690000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.640300720000000, 0.910374410000000, 0.252822310000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.640300720000000, 0.589625590000000, 0.752822310000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.359699280000000, 0.089625590000000, 0.747177690000000 ] mass: 15.999400 - symbol: Na # 7 coordinates: [ 0.141049200000000, 0.655929930000000, 0.904506810000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.141049200000000, 0.844070070000000, 0.404506810000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.858950800000000, 0.344070070000000, 0.095493190000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.858950800000000, 0.155929930000000, 0.595493190000000 ] mass: 22.989769 - symbol: Zn # 11 coordinates: [ 0.659905740000000, 0.876708300000000, 0.921704980000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.659905740000000, 0.623291700000000, 0.421704980000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.340094260000000, 0.123291700000000, 0.078295020000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.340094260000000, 0.376708300000000, 0.578295020000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.172134895118966, 0.000000000000000, 0.092340048744229 ] # a* - [ 0.000000000000000, 0.169800800313622, 0.000000000000000 ] # b* - [ -0.000168288504299, 0.000000000000000, 0.190692851860416 ] # c*unit_cell: lattice: - [ 5.806648380000000, 0.000000000000000, 0.005124430000000 ] # a - [ 0.000000000000000, 5.889253750000000, 0.000000000000000 ] # b - [ -2.811779200000000, 0.000000000000000, 5.241553630000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.359699280000000, 0.410374410000000, 0.247177690000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.640300720000000, 0.910374410000000, 0.252822310000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.640300720000000, 0.589625590000000, 0.752822310000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.359699280000000, 0.089625590000000, 0.747177690000000 ] mass: 15.999400 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.141049200000000, 0.655929930000000, 0.904506810000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.141049200000000, 0.844070070000000, 0.404506810000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.858950800000000, 0.344070070000000, 0.095493190000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.858950800000000, 0.155929930000000, 0.595493190000000 ] mass: 22.989769 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.659905740000000, 0.876708300000000, 0.921704980000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.659905740000000, 0.623291700000000, 0.421704980000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.340094260000000, 0.123291700000000, 0.078295020000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.340094260000000, 0.376708300000000, 0.578295020000000 ] mass: 65.380000 reduced_to: 14supercell: lattice: - [ 11.613296760000001, 0.000000000000000, 0.010248860000000 ] # a - [ 0.000000000000000, 11.778507500000000, 0.000000000000000 ] # b - [ -5.623558400000000, 0.000000000000000, 10.483107260000001 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.179849640000000, 0.205187205000000, 0.123588845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.679849640000000, 0.205187205000000, 0.123588845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.179849640000000, 0.705187205000000, 0.123588845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.679849640000000, 0.705187205000000, 0.123588845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.179849640000000, 0.205187205000000, 0.623588845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.679849640000000, 0.205187205000000, 0.623588845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.179849640000000, 0.705187205000000, 0.623588845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.679849640000000, 0.705187205000000, 0.623588845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.320150360000000, 0.455187205000000, 0.126411155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.820150360000000, 0.455187205000000, 0.126411155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.320150360000000, 0.955187205000000, 0.126411155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.820150360000000, 0.955187205000000, 0.126411155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.320150360000000, 0.455187205000000, 0.626411155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.820150360000000, 0.455187205000000, 0.626411155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.320150360000000, 0.955187205000000, 0.626411155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.820150360000000, 0.955187205000000, 0.626411155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.320150360000000, 0.294812795000000, 0.376411155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.820150360000000, 0.294812795000000, 0.376411155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.320150360000000, 0.794812795000000, 0.376411155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.820150360000000, 0.794812795000000, 0.376411155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.320150360000000, 0.294812795000000, 0.876411155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.820150360000000, 0.294812795000000, 0.876411155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.320150360000000, 0.794812795000000, 0.876411155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.820150360000000, 0.794812795000000, 0.876411155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.179849640000000, 0.044812795000000, 0.373588845000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.679849640000000, 0.044812795000000, 0.373588845000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.179849640000000, 0.544812795000000, 0.373588845000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.679849640000000, 0.544812795000000, 0.373588845000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.179849640000000, 0.044812795000000, 0.873588845000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.679849640000000, 0.044812795000000, 0.873588845000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.179849640000000, 0.544812795000000, 0.873588845000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.679849640000000, 0.544812795000000, 0.873588845000000 ] mass: 15.999400 reduced_to: 41 - symbol: Na # 49 coordinates: [ 0.070524600000000, 0.327964965000000, 0.452253405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.570524600000000, 0.327964965000000, 0.452253405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.070524600000000, 0.827964965000000, 0.452253405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.570524600000000, 0.827964965000000, 0.452253405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.070524600000000, 0.327964965000000, 0.952253405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.570524600000000, 0.327964965000000, 0.952253405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.070524600000000, 0.827964965000000, 0.952253405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 56 coordinates: [ 0.570524600000000, 0.827964965000000, 0.952253405000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 57 coordinates: [ 0.070524600000000, 0.422035035000000, 0.202253405000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.570524600000000, 0.422035035000000, 0.202253405000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.070524600000000, 0.922035035000000, 0.202253405000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.570524600000000, 0.922035035000000, 0.202253405000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.070524600000000, 0.422035035000000, 0.702253405000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 62 coordinates: [ 0.570524600000000, 0.422035035000000, 0.702253405000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 63 coordinates: [ 0.070524600000000, 0.922035035000000, 0.702253405000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 64 coordinates: [ 0.570524600000000, 0.922035035000000, 0.702253405000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 65 coordinates: [ 0.429475400000000, 0.172035035000000, 0.047746595000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.929475400000000, 0.172035035000000, 0.047746595000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.429475400000000, 0.672035035000000, 0.047746595000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.929475400000000, 0.672035035000000, 0.047746595000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.429475400000000, 0.172035035000000, 0.547746595000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 70 coordinates: [ 0.929475400000000, 0.172035035000000, 0.547746595000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 71 coordinates: [ 0.429475400000000, 0.672035035000000, 0.547746595000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 72 coordinates: [ 0.929475400000000, 0.672035035000000, 0.547746595000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 73 coordinates: [ 0.429475400000000, 0.077964965000000, 0.297746595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.929475400000000, 0.077964965000000, 0.297746595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.429475400000000, 0.577964965000000, 0.297746595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.929475400000000, 0.577964965000000, 0.297746595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.429475400000000, 0.077964965000000, 0.797746595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 78 coordinates: [ 0.929475400000000, 0.077964965000000, 0.797746595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 79 coordinates: [ 0.429475400000000, 0.577964965000000, 0.797746595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 80 coordinates: [ 0.929475400000000, 0.577964965000000, 0.797746595000000 ] mass: 22.989769 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.329952870000000, 0.438354150000000, 0.460852490000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.829952870000000, 0.438354150000000, 0.460852490000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.329952870000000, 0.938354150000000, 0.460852490000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.829952870000000, 0.938354150000000, 0.460852490000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.329952870000000, 0.438354150000000, 0.960852490000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 86 coordinates: [ 0.829952870000000, 0.438354150000000, 0.960852490000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 87 coordinates: [ 0.329952870000000, 0.938354150000000, 0.960852490000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 88 coordinates: [ 0.829952870000000, 0.938354150000000, 0.960852490000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 89 coordinates: [ 0.329952870000000, 0.311645850000000, 0.210852490000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.829952870000000, 0.311645850000000, 0.210852490000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.329952870000000, 0.811645850000000, 0.210852490000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.829952870000000, 0.811645850000000, 0.210852490000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.329952870000000, 0.311645850000000, 0.710852490000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 94 coordinates: [ 0.829952870000000, 0.311645850000000, 0.710852490000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 95 coordinates: [ 0.329952870000000, 0.811645850000000, 0.710852490000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 96 coordinates: [ 0.829952870000000, 0.811645850000000, 0.710852490000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 97 coordinates: [ 0.170047130000000, 0.061645850000000, 0.039147510000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.670047130000000, 0.061645850000000, 0.039147510000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.170047130000000, 0.561645850000000, 0.039147510000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.670047130000000, 0.561645850000000, 0.039147510000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.170047130000000, 0.061645850000000, 0.539147510000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 102 coordinates: [ 0.670047130000000, 0.061645850000000, 0.539147510000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.170047130000000, 0.561645850000000, 0.539147510000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 104 coordinates: [ 0.670047130000000, 0.561645850000000, 0.539147510000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 105 coordinates: [ 0.170047130000000, 0.188354150000000, 0.289147510000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 106 coordinates: [ 0.670047130000000, 0.188354150000000, 0.289147510000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 107 coordinates: [ 0.170047130000000, 0.688354150000000, 0.289147510000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 108 coordinates: [ 0.670047130000000, 0.688354150000000, 0.289147510000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 109 coordinates: [ 0.170047130000000, 0.188354150000000, 0.789147510000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 110 coordinates: [ 0.670047130000000, 0.188354150000000, 0.789147510000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 111 coordinates: [ 0.170047130000000, 0.688354150000000, 0.789147510000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 112 coordinates: [ 0.670047130000000, 0.688354150000000, 0.789147510000000 ] mass: 65.380000 reduced_to: 105born_effective_charge:- # 1 (O) - [ -2.659902220000000, 0.477175960000000, -0.275158070000000 ] - [ 0.506091180000000, -1.723539800000000, 0.123211280000000 ] - [ -0.256444570000000, 0.260677740000000, -1.487418910000000 ]- # 2 (O) - [ -1.901207940000000, -0.240511980000000, 0.135616760000000 ] - [ -0.016525230000000, -2.244619280000000, -0.632879750000000 ] - [ 0.091694150000000, -0.390192760000000, -2.106598980000000 ]- # 3 (O) - [ -1.901207940000000, 0.240511980000000, 0.135616760000000 ] - [ 0.016525230000000, -2.244619280000000, 0.632879750000000 ] - [ 0.091694150000000, 0.390192760000000, -2.106598980000000 ]- # 4 (O) - [ -1.901207940000000, -0.240511980000000, 0.135616760000000 ] - [ -0.016525230000000, -2.244619280000000, -0.632879750000000 ] - [ 0.091694150000000, -0.390192760000000, -2.106598980000000 ]- # 5 (O) - [ -2.659902220000000, -0.477175960000000, -0.275158070000000 ] - [ -0.506091180000000, -1.723539800000000, -0.123211280000000 ] - [ -0.256444570000000, -0.260677740000000, -1.487418910000000 ]- # 6 (O) - [ -1.901207940000000, 0.240511980000000, 0.135616760000000 ] - [ 0.016525230000000, -2.244619280000000, 0.632879750000000 ] - [ 0.091694150000000, 0.390192760000000, -2.106598980000000 ]- # 7 (Na) - [ 1.101394830000000, 0.026933020000000, 0.063261750000000 ] - [ 0.034101880000000, 1.040738060000000, -0.018581190000000 ] - [ 0.065008850000000, -0.009087640000000, 1.024733280000000 ]- # 8 (Na) - [ 1.101394830000000, -0.026933020000000, 0.063261750000000 ] - [ -0.034101880000000, 1.040738060000000, 0.018581190000000 ] - [ 0.065008850000000, 0.009087640000000, 1.024733280000000 ]- # 9 (Na) - [ 1.101394830000000, 0.026933020000000, 0.063261750000000 ] - [ 0.034101880000000, 1.040738060000000, -0.018581190000000 ] - [ 0.065008850000000, -0.009087640000000, 1.024733280000000 ]- # 10 (Na) - [ 1.101394830000000, -0.026933020000000, 0.063261750000000 ] - [ -0.034101880000000, 1.040738060000000, 0.018581190000000 ] - [ 0.065008850000000, 0.009087640000000, 1.024733280000000 ]- # 11 (Zn) - [ 2.129764230000000, -0.073313210000000, -0.061299470000000 ] - [ -0.121959630000000, 2.065651120000000, 0.047919890000000 ] - [ -0.028480710000000, 0.421462200000000, 1.825575160000000 ]- # 12 (Zn) - [ 2.129764230000000, 0.073313210000000, -0.061299470000000 ] - [ 0.121959630000000, 2.065651120000000, -0.047919890000000 ] - [ -0.028480710000000, -0.421462200000000, 1.825575160000001 ]- # 13 (Zn) - [ 2.129764230000000, -0.073313210000000, -0.061299470000000 ] - [ -0.121959630000000, 2.065651120000000, 0.047919890000000 ] - [ -0.028480710000000, 0.421462200000000, 1.825575160000001 ]- # 14 (Zn) - [ 2.129764230000000, 0.073313210000000, -0.061299470000000 ] - [ 0.121959630000000, 2.065651120000000, -0.047919890000000 ] - [ -0.028480710000000, -0.421462200000000, 1.825575160000001 ]dielectric_constant: - [ 4.639510070000000, 0.000000000000000, 0.022007320000000 ] - [ 0.000000000000000, 4.955122110000000, 0.000000000000000 ] - 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