# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25f9c2dd-e9f1-441b-a989-8b0973ea994e/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 Na5GeP3 / P2_1/c (14) / materials id 4172](https://mdr.nims.go.jp/datasets/bff7f93f-404a-4de0-b272-d883fa76a5e2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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, 1 ]primitive_cell: lattice: - [ 8.018518390000001, 0.000000000000000, -0.011950590000000 ] # a - [ 0.000000000000000, 7.297106040000000, 0.000000000000000 ] # b - [ -7.987232860000000, 0.000000000000000, 13.038762360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.833091160000000, 0.150152200000000, 0.758645600000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.841242240000000, 0.836241650000000, 0.919493620000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.158757760000000, 0.336241650000000, 0.580506380000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.158757760000000, 0.163758350000000, 0.080506380000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.437615320000000, 0.494502240000000, 0.258152210000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.562384680000000, 0.994502240000000, 0.241847790000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.562384680000000, 0.505497760000000, 0.741847790000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.437615320000000, 0.005497760000000, 0.758152210000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.084940060000000, 0.016107540000000, 0.411757070000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.915059940000000, 0.516107540000000, 0.088242930000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.915059940000000, 0.983892460000000, 0.588242930000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.084940060000000, 0.483892460000000, 0.911757070000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.753087230000000, 0.466717290000000, 0.584630650000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.246912770000000, 0.966717290000000, 0.915369350000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.246912770000000, 0.533282710000000, 0.415369350000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.166908840000000, 0.650152200000000, 0.741354400000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.166908840000000, 0.849847800000000, 0.241354400000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.833091160000000, 0.349847800000000, 0.258645600000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.753087230000000, 0.033282710000000, 0.084630650000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.841242240000000, 0.663758350000000, 0.419493620000000 ] mass: 22.989769 - symbol: P # 21 coordinates: [ 0.761734610000000, 0.237550160000000, 0.918796460000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.185738670000000, 0.236215210000000, 0.272095820000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.814261330000000, 0.736215210000000, 0.227904180000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.814261330000000, 0.763784790000000, 0.727904180000000 ] mass: 30.973762 - symbol: P # 25 coordinates: [ 0.522212490000000, 0.812633990000000, 0.433516650000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.477787510000000, 0.312633990000000, 0.066483350000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.477787510000000, 0.187366010000000, 0.566483350000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.522212490000000, 0.687366010000000, 0.933516650000000 ] mass: 30.973762 - symbol: P # 29 coordinates: [ 0.185738670000000, 0.263784790000000, 0.772095820000000 ] mass: 30.973762 - symbol: P # 30 coordinates: [ 0.238265390000000, 0.762449840000000, 0.081203540000000 ] mass: 30.973762 - symbol: P # 31 coordinates: [ 0.238265390000000, 0.737550160000000, 0.581203540000000 ] mass: 30.973762 - symbol: P # 32 coordinates: [ 0.761734610000000, 0.262449840000000, 0.418796460000000 ] mass: 30.973762 - symbol: Ge # 33 coordinates: [ 0.484343160000000, 0.357558980000000, 0.913383180000000 ] mass: 72.640000 - symbol: Ge # 34 coordinates: [ 0.515656840000000, 0.857558980000000, 0.586616820000000 ] mass: 72.640000 - symbol: Ge # 35 coordinates: [ 0.515656840000000, 0.642441020000000, 0.086616820000000 ] mass: 72.640000 - symbol: Ge # 36 coordinates: [ 0.484343160000000, 0.142441020000000, 0.413383180000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.124825279787043, 0.000000000000000, 0.076464970289846 ] # a* - [ 0.000000000000000, 0.137040628780557, 0.000000000000000 ] # b* - [ 0.000114407771166, 0.000000000000000, 0.076764479164056 ] # c*unit_cell: lattice: - [ 8.018518390000001, 0.000000000000000, -0.011950590000000 ] # a - [ 0.000000000000000, 7.297106040000000, 0.000000000000000 ] # b - [ -7.987232860000000, 0.000000000000000, 13.038762360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.833091160000000, 0.150152200000000, 0.758645600000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.841242240000000, 0.836241650000000, 0.919493620000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.158757760000000, 0.336241650000000, 0.580506380000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.158757760000000, 0.163758350000000, 0.080506380000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.437615320000000, 0.494502240000000, 0.258152210000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.562384680000000, 0.994502240000000, 0.241847790000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.562384680000000, 0.505497760000000, 0.741847790000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.437615320000000, 0.005497760000000, 0.758152210000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.084940060000000, 0.016107540000000, 0.411757070000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.915059940000000, 0.516107540000000, 0.088242930000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.915059940000000, 0.983892460000000, 0.588242930000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.084940060000000, 0.483892460000000, 0.911757070000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.753087230000000, 0.466717290000000, 0.584630650000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.246912770000000, 0.966717290000000, 0.915369350000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.246912770000000, 0.533282710000000, 0.415369350000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.166908840000000, 0.650152200000000, 0.741354400000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.166908840000000, 0.849847800000000, 0.241354400000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.833091160000000, 0.349847800000000, 0.258645600000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.753087230000000, 0.033282710000000, 0.084630650000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.841242240000000, 0.663758350000000, 0.419493620000000 ] mass: 22.989769 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.761734610000000, 0.237550160000000, 0.918796460000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.185738670000000, 0.236215210000000, 0.272095820000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.814261330000000, 0.736215210000000, 0.227904180000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.814261330000000, 0.763784790000000, 0.727904180000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.522212490000000, 0.812633990000000, 0.433516650000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.477787510000000, 0.312633990000000, 0.066483350000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.477787510000000, 0.187366010000000, 0.566483350000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.522212490000000, 0.687366010000000, 0.933516650000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.185738670000000, 0.263784790000000, 0.772095820000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.238265390000000, 0.762449840000000, 0.081203540000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.238265390000000, 0.737550160000000, 0.581203540000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.761734610000000, 0.262449840000000, 0.418796460000000 ] mass: 30.973762 reduced_to: 32 - symbol: Ge # 33 coordinates: [ 0.484343160000000, 0.357558980000000, 0.913383180000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.515656840000000, 0.857558980000000, 0.586616820000000 ] mass: 72.640000 reduced_to: 34 - symbol: Ge # 35 coordinates: [ 0.515656840000000, 0.642441020000000, 0.086616820000000 ] mass: 72.640000 reduced_to: 35 - symbol: Ge # 36 coordinates: [ 0.484343160000000, 0.142441020000000, 0.413383180000000 ] mass: 72.640000 reduced_to: 36supercell: lattice: - [ 16.037036780000001, 0.000000000000000, -0.023901180000000 ] # a - [ 0.000000000000000, 14.594212080000000, 0.000000000000000 ] # b - [ -7.987232860000000, 0.000000000000000, 13.038762360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.416545580000000, 0.075076100000000, 0.758645600000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.916545580000000, 0.075076100000000, 0.758645600000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.416545580000000, 0.575076100000000, 0.758645600000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.916545580000000, 0.575076100000000, 0.758645600000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.420621120000000, 0.418120825000000, 0.919493620000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.920621120000000, 0.418120825000000, 0.919493620000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.420621120000000, 0.918120825000000, 0.919493620000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.920621120000000, 0.918120825000000, 0.919493620000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.079378880000000, 0.168120825000000, 0.580506380000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.579378880000000, 0.168120825000000, 0.580506380000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.079378880000000, 0.668120825000000, 0.580506380000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.579378880000000, 0.668120825000000, 0.580506380000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.079378880000000, 0.081879175000000, 0.080506380000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.579378880000000, 0.081879175000000, 0.080506380000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.079378880000000, 0.581879175000000, 0.080506380000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.579378880000000, 0.581879175000000, 0.080506380000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.218807660000000, 0.247251120000000, 0.258152210000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.718807660000000, 0.247251120000000, 0.258152210000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.218807660000000, 0.747251120000000, 0.258152210000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.718807660000000, 0.747251120000000, 0.258152210000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.281192340000000, 0.497251120000000, 0.241847790000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.781192340000000, 0.497251120000000, 0.241847790000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.281192340000000, 0.997251120000000, 0.241847790000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.781192340000000, 0.997251120000000, 0.241847790000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.281192340000000, 0.252748880000000, 0.741847790000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.781192340000000, 0.252748880000000, 0.741847790000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.281192340000000, 0.752748880000000, 0.741847790000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.781192340000000, 0.752748880000000, 0.741847790000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.218807660000000, 0.002748880000000, 0.758152210000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.718807660000000, 0.002748880000000, 0.758152210000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.218807660000000, 0.502748880000000, 0.758152210000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.718807660000000, 0.502748880000000, 0.758152210000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.042470030000000, 0.008053770000000, 0.411757070000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.542470030000000, 0.008053770000000, 0.411757070000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.042470030000000, 0.508053770000000, 0.411757070000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.542470030000000, 0.508053770000000, 0.411757070000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.457529970000000, 0.258053770000000, 0.088242930000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.957529970000000, 0.258053770000000, 0.088242930000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.457529970000000, 0.758053770000000, 0.088242930000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.957529970000000, 0.758053770000000, 0.088242930000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.457529970000000, 0.491946230000000, 0.588242930000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.957529970000000, 0.491946230000000, 0.588242930000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.457529970000000, 0.991946230000000, 0.588242930000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.957529970000000, 0.991946230000000, 0.588242930000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.042470030000000, 0.241946230000000, 0.911757070000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.542470030000000, 0.241946230000000, 0.911757070000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.042470030000000, 0.741946230000000, 0.911757070000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.542470030000000, 0.741946230000000, 0.911757070000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.376543615000000, 0.233358645000000, 0.584630650000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.876543615000000, 0.233358645000000, 0.584630650000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.376543615000000, 0.733358645000000, 0.584630650000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.876543615000000, 0.733358645000000, 0.584630650000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.123456385000000, 0.483358645000000, 0.915369350000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.623456385000000, 0.483358645000000, 0.915369350000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.123456385000000, 0.983358645000000, 0.915369350000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.623456385000000, 0.983358645000000, 0.915369350000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.123456385000000, 0.266641355000000, 0.415369350000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.623456385000000, 0.266641355000000, 0.415369350000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.123456385000000, 0.766641355000000, 0.415369350000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.623456385000000, 0.766641355000000, 0.415369350000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.083454420000000, 0.325076100000000, 0.741354400000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.583454420000000, 0.325076100000000, 0.741354400000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.083454420000000, 0.825076100000000, 0.741354400000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.583454420000000, 0.825076100000000, 0.741354400000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.083454420000000, 0.424923900000000, 0.241354400000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.583454420000000, 0.424923900000000, 0.241354400000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.083454420000000, 0.924923900000000, 0.241354400000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.583454420000000, 0.924923900000000, 0.241354400000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.416545580000000, 0.174923900000000, 0.258645600000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.916545580000000, 0.174923900000000, 0.258645600000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.416545580000000, 0.674923900000000, 0.258645600000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.916545580000000, 0.674923900000000, 0.258645600000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.376543615000000, 0.016641355000000, 0.084630650000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.876543615000000, 0.016641355000000, 0.084630650000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.376543615000000, 0.516641355000000, 0.084630650000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.876543615000000, 0.516641355000000, 0.084630650000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.420621120000000, 0.331879175000000, 0.419493620000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.920621120000000, 0.331879175000000, 0.419493620000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.420621120000000, 0.831879175000000, 0.419493620000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.920621120000000, 0.831879175000000, 0.419493620000000 ] mass: 22.989769 reduced_to: 77 - symbol: P # 81 coordinates: [ 0.380867305000000, 0.118775080000000, 0.918796460000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.880867305000000, 0.118775080000000, 0.918796460000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 83 coordinates: [ 0.380867305000000, 0.618775080000000, 0.918796460000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 84 coordinates: [ 0.880867305000000, 0.618775080000000, 0.918796460000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 85 coordinates: [ 0.092869335000000, 0.118107605000000, 0.272095820000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.592869335000000, 0.118107605000000, 0.272095820000000 ] mass: 30.973762 reduced_to: 85 - 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