# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/588932f4-8d7b-44e8-96fd-168f1fb53211/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 Na2GaPCO7 / P2_1/m (11) / materials id 768120](https://mdr.nims.go.jp/datasets/31409c43-dff6-41ef-8785-0fae280501d7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.153654790000000, 0.000000000000000, -0.067360050000000 ] # a - [ 0.000000000000000, 6.460994630000000, 0.000000000000000 ] # b - [ -0.188627020000000, 0.000000000000000, 8.942887400000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.233986010000000, 0.494185670000000, 0.778665200000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.233986010000000, 0.005814330000000, 0.778665200000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.766013990000000, 0.505814330000000, 0.221334800000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.766013990000000, 0.994185670000000, 0.221334800000000 ] mass: 22.989769 - symbol: Ga # 5 coordinates: [ 0.784593750000000, 0.750000000000000, 0.642112000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.215406250000000, 0.250000000000000, 0.357888000000000 ] mass: 69.723000 - symbol: P # 7 coordinates: [ 0.723131550000000, 0.250000000000000, 0.570859730000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.276868450000000, 0.750000000000000, 0.429140270000000 ] mass: 30.973762 - symbol: C # 9 coordinates: [ 0.723617200000000, 0.750000000000000, 0.913849150000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.276382800000000, 0.250000000000000, 0.086150850000000 ] mass: 12.010700 - symbol: O # 11 coordinates: [ 0.325302980000000, 0.250000000000000, 0.949950180000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.955094630000000, 0.750000000000000, 0.859836890000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.537166450000000, 0.750000000000000, 0.807286300000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.803642770000000, 0.057544390000000, 0.662418940000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.803642770000000, 0.442455610000000, 0.662418940000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.144470830000000, 0.750000000000000, 0.582417690000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.421047700000000, 0.250000000000000, 0.541988040000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.578952300000000, 0.750000000000000, 0.458011960000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.855529170000000, 0.250000000000000, 0.417582310000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.196357230000000, 0.557544390000000, 0.337581060000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.196357230000000, 0.942455610000000, 0.337581060000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.462833550000000, 0.250000000000000, 0.192713700000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.044905370000000, 0.250000000000000, 0.140163110000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.674697020000000, 0.750000000000000, 0.050049820000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.194090563266910, 0.000000000000000, 0.004093837138010 ] # a* - [ 0.000000000000000, 0.154774931301870, 0.000000000000000 ] # b* - [ 0.001461938349597, 0.000000000000000, 0.111851543727847 ] # c*unit_cell: lattice: - [ 5.153654790000000, 0.000000000000000, -0.067360050000000 ] # a - [ 0.000000000000000, 6.460994630000000, 0.000000000000000 ] # b - [ -0.188627020000000, 0.000000000000000, 8.942887400000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.233986010000000, 0.494185670000000, 0.778665200000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.233986010000000, 0.005814330000000, 0.778665200000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.766013990000000, 0.505814330000000, 0.221334800000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.766013990000000, 0.994185670000000, 0.221334800000000 ] mass: 22.989769 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.784593750000000, 0.750000000000000, 0.642112000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.215406250000000, 0.250000000000000, 0.357888000000000 ] mass: 69.723000 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.723131550000000, 0.250000000000000, 0.570859730000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.276868450000000, 0.750000000000000, 0.429140270000000 ] mass: 30.973762 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.723617200000000, 0.750000000000000, 0.913849150000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.276382800000000, 0.250000000000000, 0.086150850000000 ] mass: 12.010700 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.325302980000000, 0.250000000000000, 0.949950180000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.955094630000000, 0.750000000000000, 0.859836890000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.537166450000000, 0.750000000000000, 0.807286300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.803642770000000, 0.057544390000000, 0.662418940000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.803642770000000, 0.442455610000000, 0.662418940000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.144470830000000, 0.750000000000000, 0.582417690000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.421047700000000, 0.250000000000000, 0.541988040000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.578952300000000, 0.750000000000000, 0.458011960000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.855529170000000, 0.250000000000000, 0.417582310000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.196357230000000, 0.557544390000000, 0.337581060000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.196357230000000, 0.942455610000000, 0.337581060000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.462833550000000, 0.250000000000000, 0.192713700000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.044905370000000, 0.250000000000000, 0.140163110000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.674697020000000, 0.750000000000000, 0.050049820000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 10.307309580000000, 0.000000000000000, -0.134720100000000 ] # a - [ 0.000000000000000, 12.921989260000000, 0.000000000000000 ] # b - [ -0.188627020000000, 0.000000000000000, 8.942887400000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.116993005000000, 0.247092835000000, 0.778665200000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.616993005000000, 0.247092835000000, 0.778665200000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.116993005000000, 0.747092835000000, 0.778665200000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.616993005000000, 0.747092835000000, 0.778665200000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.116993005000000, 0.002907165000000, 0.778665200000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.616993005000000, 0.002907165000000, 0.778665200000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.116993005000000, 0.502907165000000, 0.778665200000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.616993005000000, 0.502907165000000, 0.778665200000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.383006995000000, 0.252907165000000, 0.221334800000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.883006995000000, 0.252907165000000, 0.221334800000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.383006995000000, 0.752907165000000, 0.221334800000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.883006995000000, 0.752907165000000, 0.221334800000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.383006995000000, 0.497092835000000, 0.221334800000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.883006995000000, 0.497092835000000, 0.221334800000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.383006995000000, 0.997092835000000, 0.221334800000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.883006995000000, 0.997092835000000, 0.221334800000000 ] mass: 22.989769 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.392296875000000, 0.375000000000000, 0.642112000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.892296875000000, 0.375000000000000, 0.642112000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.392296875000000, 0.875000000000000, 0.642112000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.892296875000000, 0.875000000000000, 0.642112000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.107703125000000, 0.125000000000000, 0.357888000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.607703125000000, 0.125000000000000, 0.357888000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.107703125000000, 0.625000000000000, 0.357888000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.607703125000000, 0.625000000000000, 0.357888000000000 ] mass: 69.723000 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.361565775000000, 0.125000000000000, 0.570859730000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.861565775000000, 0.125000000000000, 0.570859730000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.361565775000000, 0.625000000000000, 0.570859730000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.861565775000000, 0.625000000000000, 0.570859730000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.138434225000000, 0.375000000000000, 0.429140270000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.638434225000000, 0.375000000000000, 0.429140270000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.138434225000000, 0.875000000000000, 0.429140270000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.638434225000000, 0.875000000000000, 0.429140270000000 ] mass: 30.973762 reduced_to: 29 - symbol: C # 33 coordinates: [ 0.361808600000000, 0.375000000000000, 0.913849150000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.861808600000000, 0.375000000000000, 0.913849150000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 35 coordinates: [ 0.361808600000000, 0.875000000000000, 0.913849150000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 36 coordinates: [ 0.861808600000000, 0.875000000000000, 0.913849150000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 37 coordinates: [ 0.138191400000000, 0.125000000000000, 0.086150850000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.638191400000000, 0.125000000000000, 0.086150850000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.138191400000000, 0.625000000000000, 0.086150850000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.638191400000000, 0.625000000000000, 0.086150850000000 ] mass: 12.010700 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.162651490000000, 0.125000000000000, 0.949950180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.662651490000000, 0.125000000000000, 0.949950180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.162651490000000, 0.625000000000000, 0.949950180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.662651490000000, 0.625000000000000, 0.949950180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.477547315000000, 0.375000000000000, 0.859836890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.977547315000000, 0.375000000000000, 0.859836890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.477547315000000, 0.875000000000000, 0.859836890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.977547315000000, 0.875000000000000, 0.859836890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.268583225000000, 0.375000000000000, 0.807286300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.768583225000000, 0.375000000000000, 0.807286300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.268583225000000, 0.875000000000000, 0.807286300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.768583225000000, 0.875000000000000, 0.807286300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.401821385000000, 0.028772195000000, 0.662418940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.901821385000000, 0.028772195000000, 0.662418940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.401821385000000, 0.528772195000000, 0.662418940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.901821385000000, 0.528772195000000, 0.662418940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.401821385000000, 0.221227805000000, 0.662418940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.901821385000000, 0.221227805000000, 0.662418940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.401821385000000, 0.721227805000000, 0.662418940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.901821385000000, 0.721227805000000, 0.662418940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.072235415000000, 0.375000000000000, 0.582417690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.572235415000000, 0.375000000000000, 0.582417690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.072235415000000, 0.875000000000000, 0.582417690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.572235415000000, 0.875000000000000, 0.582417690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.210523850000000, 0.125000000000000, 0.541988040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.710523850000000, 0.125000000000000, 0.541988040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.210523850000000, 0.625000000000000, 0.541988040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.710523850000000, 0.625000000000000, 0.541988040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.289476150000000, 0.375000000000000, 0.458011960000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.789476150000000, 0.375000000000000, 0.458011960000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.289476150000000, 0.875000000000000, 0.458011960000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.789476150000000, 0.875000000000000, 0.458011960000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.427764585000000, 0.125000000000000, 0.417582310000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.927764585000000, 0.125000000000000, 0.417582310000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.427764585000000, 0.625000000000000, 0.417582310000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.927764585000000, 0.625000000000000, 0.417582310000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.098178615000000, 0.278772195000000, 0.337581060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.598178615000000, 0.278772195000000, 0.337581060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.098178615000000, 0.778772195000000, 0.337581060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.598178615000000, 0.778772195000000, 0.337581060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.098178615000000, 0.471227805000000, 0.337581060000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.598178615000000, 0.471227805000000, 0.337581060000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.098178615000000, 0.971227805000000, 0.337581060000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.598178615000000, 0.971227805000000, 0.337581060000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.231416775000000, 0.125000000000000, 0.192713700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.731416775000000, 0.125000000000000, 0.192713700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.231416775000000, 0.625000000000000, 0.192713700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.731416775000000, 0.625000000000000, 0.192713700000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.022452685000000, 0.125000000000000, 0.140163110000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.522452685000000, 0.125000000000000, 0.140163110000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.022452685000000, 0.625000000000000, 0.140163110000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.522452685000000, 0.625000000000000, 0.140163110000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.337348510000000, 0.375000000000000, 0.050049820000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.837348510000000, 0.375000000000000, 0.050049820000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.337348510000000, 0.875000000000000, 0.050049820000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.837348510000000, 0.875000000000000, 0.050049820000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Na) - [ 1.166991580000000, -0.024739650000000, -0.023038090000000 ] - [ -0.003174990000000, 1.050386100000000, -0.012344590000000 ] - [ 0.052374940000000, -0.110879440000000, 1.154601400000000 ]- # 2 (Na) - [ 1.166991580000000, 0.024739650000000, -0.023038090000000 ] - [ 0.003174990000000, 1.050386100000000, 0.012344590000000 ] - [ 0.052374940000000, 0.110879440000000, 1.154601400000000 ]- # 3 (Na) - [ 1.166991580000000, -0.024739650000000, -0.023038090000000 ] - [ -0.003174990000000, 1.050386100000000, -0.012344590000000 ] - [ 0.052374940000000, -0.110879440000000, 1.154601400000000 ]- # 4 (Na) - [ 1.166991580000000, 0.024739650000000, -0.023038090000000 ] - [ 0.003174990000000, 1.050386100000000, 0.012344590000000 ] - [ 0.052374940000000, 0.110879440000000, 1.154601400000000 ]- # 5 (Ga) - [ 2.907449350000000, 0.000000000000000, 0.119138220000000 ] - [ 0.000000000000000, 3.579794790000000, 0.000000000000000 ] - [ -0.239205070000000, 0.000000000000000, 3.016942850000000 ]- # 6 (Ga) - [ 2.907449350000000, 0.000000000000000, 0.119138220000000 ] - [ 0.000000000000000, 3.579794790000000, 0.000000000000000 ] - [ -0.239205070000000, 0.000000000000000, 3.016942850000000 ]- # 7 (P) - [ 3.484428060000000, 0.000000000000000, -0.471095270000000 ] - [ 0.000000000000000, 3.701315260000000, 0.000000000000000 ] - [ 0.387062670000000, 0.000000000000000, 2.905198980000000 ]- # 8 (P) - [ 3.484428060000000, 0.000000000000000, -0.471095270000000 ] - [ 0.000000000000000, 3.701315260000000, 0.000000000000000 ] - [ 0.387062670000000, 0.000000000000000, 2.905198980000000 ]- # 9 (C) - 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[ 0.279798640000000, -2.598161000000000, 0.546334280000000 ] - [ -0.160846060000000, 0.514814030000000, -1.236073710000000 ]- # 15 (O) - [ -1.163520970000000, -0.161822850000000, -0.072640140000000 ] - [ -0.279798640000000, -2.598161000000000, -0.546334280000000 ] - [ -0.160846060000000, -0.514814030000000, -1.236073710000000 ]- # 16 (O) - [ -2.022443640000000, 0.000000000000000, 0.913193140000000 ] - [ 0.000000000000000, -1.212115490000000, 0.000000000000000 ] - [ 0.577970780000000, 0.000000000000000, -1.814218610000000 ]- # 17 (O) - [ -2.527910530000000, 0.000000000000000, -0.464321410000000 ] - [ 0.000000000000000, -1.193627120000000, 0.000000000000000 ] - [ -0.508418940000000, 0.000000000000000, -1.367381790000000 ]- # 18 (O) - [ -2.527910530000000, 0.000000000000000, -0.464321410000000 ] - [ 0.000000000000000, -1.193627120000000, 0.000000000000000 ] - [ -0.508418940000000, 0.000000000000000, -1.367381790000000 ]- # 19 (O) - [ -2.022443640000000, 0.000000000000000, 0.913193140000000 ] - 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