# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56729799-77c1-410f-9642-eec2fba7184e/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 BaNa6O4 / I-43m (217) / materials id 779453](https://mdr.nims.go.jp/datasets/60e4b7b3-bace-42b9-8538-d5bbb601e50f) ## 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: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.698442245000000, 5.698442245000000, 5.698442245000000 ] # a - [ 5.698442245000000, -5.698442245000000, 5.698442245000000 ] # b - [ 5.698442245000000, 5.698442245000000, -5.698442245000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.749177560000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.250822440000000, 0.250822440000000, 0.250822440000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.749177560000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749177560000000 ] mass: 137.327000 - symbol: Na # 5 coordinates: [ 0.719107810000000, 0.472862750000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.719107810000000, 0.000000000000000, 0.472862750000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.472322990000000, 0.217980110000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.472322990000000, 0.000000000000000, 0.217980110000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.753754940000000, 0.280892190000000, 0.280892190000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.782019890000000, 0.254342880000000, 0.782019890000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.782019890000000, 0.782019890000000, 0.254342880000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.217980110000000, 0.472322990000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.217980110000000, 0.000000000000000, 0.472322990000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.527137250000000, 0.246245060000000, 0.527137250000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.527137250000000, 0.527137250000000, 0.246245060000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.472862750000000, 0.719107810000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.472862750000000, 0.000000000000000, 0.719107810000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.745657120000000, 0.527677010000000, 0.527677010000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.472322990000000, 0.217980110000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.217980110000000, 0.472322990000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.280892190000000, 0.753754940000000, 0.280892190000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.280892190000000, 0.280892190000000, 0.753754940000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.527677010000000, 0.745657120000000, 0.527677010000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.527677010000000, 0.527677010000000, 0.745657120000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.246245060000000, 0.527137250000000, 0.527137250000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.000000000000000, 0.719107810000000, 0.472862750000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.472862750000000, 0.719107810000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.254342880000000, 0.782019890000000, 0.782019890000000 ] mass: 22.989769 - symbol: O # 29 coordinates: [ 0.724298660000000, 0.245301380000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.724298660000000, 0.000000000000000, 0.245301380000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.521002720000000, 0.275701340000000, 0.275701340000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.754698620000000, 0.478997280000000, 0.754698620000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.754698620000000, 0.754698620000000, 0.478997280000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.245301380000000, 0.724298660000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.245301380000000, 0.000000000000000, 0.724298660000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.275701340000000, 0.521002720000000, 0.275701340000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.275701340000000, 0.275701340000000, 0.521002720000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.724298660000000, 0.245301380000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.245301380000000, 0.724298660000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.478997280000000, 0.754698620000000, 0.754698620000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.087743277636746, 0.087743277636746 ] # a* - [ 0.087743277636746, 0.000000000000000, 0.087743277636746 ] # b* - [ 0.087743277636746, 0.087743277636746, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.396884490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.396884490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.396884490000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.625411220000000, 0.374588780000000, 0.374588780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.125411220000000, 0.125411220000000, 0.125411220000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.374588780000000, 0.625411220000000, 0.374588780000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.374588780000000, 0.374588780000000, 0.625411220000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.125411220000000, 0.874588780000000, 0.874588780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.625411220000000, 0.625411220000000, 0.625411220000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.874588780000000, 0.125411220000000, 0.874588780000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.874588780000000, 0.874588780000000, 0.125411220000000 ] mass: 137.327000 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.876877470000000, 0.123122530000000, 0.595985280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.876877470000000, 0.595985280000000, 0.123122530000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.872828560000000, 0.127171440000000, 0.345151550000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.872828560000000, 0.345151550000000, 0.127171440000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.904014720000000, 0.376877470000000, 0.376877470000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.127171440000000, 0.654848450000000, 0.127171440000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.127171440000000, 0.127171440000000, 0.654848450000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.127171440000000, 0.872828560000000, 0.345151550000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.127171440000000, 0.345151550000000, 0.872828560000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.123122530000000, 0.404014720000000, 0.123122530000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.123122530000000, 0.123122530000000, 0.404014720000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.123122530000000, 0.876877470000000, 0.595985280000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.123122530000000, 0.595985280000000, 0.876877470000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.154848450000000, 0.372828560000000, 0.372828560000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.345151550000000, 0.872828560000000, 0.127171440000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.345151550000000, 0.127171440000000, 0.872828560000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.376877470000000, 0.904014720000000, 0.376877470000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.376877470000000, 0.376877470000000, 0.904014720000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.372828560000000, 0.154848450000000, 0.372828560000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.372828560000000, 0.372828560000000, 0.154848450000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.404014720000000, 0.123122530000000, 0.123122530000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.595985280000000, 0.876877470000000, 0.123122530000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.595985280000000, 0.123122530000000, 0.876877470000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.654848450000000, 0.127171440000000, 0.127171440000000 ] mass: 22.989769 reduced_to: 32 - symbol: Na # 33 coordinates: [ 0.376877470000000, 0.623122530000000, 0.095985280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.376877470000000, 0.095985280000000, 0.623122530000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 35 coordinates: [ 0.372828560000000, 0.627171440000000, 0.845151550000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 36 coordinates: [ 0.372828560000000, 0.845151550000000, 0.627171440000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 37 coordinates: [ 0.404014720000000, 0.876877470000000, 0.876877470000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 38 coordinates: [ 0.627171440000000, 0.154848450000000, 0.627171440000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 39 coordinates: [ 0.627171440000000, 0.627171440000000, 0.154848450000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 40 coordinates: [ 0.627171440000000, 0.372828560000000, 0.845151550000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 41 coordinates: [ 0.627171440000000, 0.845151550000000, 0.372828560000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.623122530000000, 0.904014720000000, 0.623122530000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 43 coordinates: [ 0.623122530000000, 0.623122530000000, 0.904014720000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 44 coordinates: [ 0.623122530000000, 0.376877470000000, 0.095985280000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 45 coordinates: [ 0.623122530000000, 0.095985280000000, 0.376877470000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 46 coordinates: [ 0.654848450000000, 0.872828560000000, 0.872828560000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 47 coordinates: [ 0.845151550000000, 0.372828560000000, 0.627171440000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 48 coordinates: [ 0.845151550000000, 0.627171440000000, 0.372828560000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 49 coordinates: [ 0.876877470000000, 0.404014720000000, 0.876877470000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 50 coordinates: [ 0.876877470000000, 0.876877470000000, 0.404014720000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 51 coordinates: [ 0.872828560000000, 0.654848450000000, 0.872828560000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 52 coordinates: [ 0.872828560000000, 0.872828560000000, 0.654848450000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 53 coordinates: [ 0.904014720000000, 0.623122530000000, 0.623122530000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 54 coordinates: [ 0.095985280000000, 0.376877470000000, 0.623122530000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 55 coordinates: [ 0.095985280000000, 0.623122530000000, 0.376877470000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 56 coordinates: [ 0.154848450000000, 0.627171440000000, 0.627171440000000 ] mass: 22.989769 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.760501360000000, 0.239498640000000, 0.484800020000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.760501360000000, 0.484800020000000, 0.239498640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.015199980000000, 0.260501360000000, 0.260501360000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.239498640000000, 0.515199980000000, 0.239498640000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.239498640000000, 0.239498640000000, 0.515199980000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.239498640000000, 0.760501360000000, 0.484800020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.239498640000000, 0.484800020000000, 0.760501360000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.260501360000000, 0.015199980000000, 0.260501360000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.260501360000000, 0.260501360000000, 0.015199980000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.484800020000000, 0.760501360000000, 0.239498640000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.484800020000000, 0.239498640000000, 0.760501360000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.515199980000000, 0.239498640000000, 0.239498640000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.260501360000000, 0.739498640000000, 0.984800020000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 74 coordinates: [ 0.260501360000000, 0.984800020000000, 0.739498640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 75 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 77 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 78 coordinates: [ 0.515199980000000, 0.760501360000000, 0.760501360000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 79 coordinates: [ 0.739498640000000, 0.015199980000000, 0.739498640000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 80 coordinates: [ 0.739498640000000, 0.739498640000000, 0.015199980000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 81 coordinates: [ 0.739498640000000, 0.260501360000000, 0.984800020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 82 coordinates: [ 0.739498640000000, 0.984800020000000, 0.260501360000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 83 coordinates: [ 0.760501360000000, 0.515199980000000, 0.760501360000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 84 coordinates: [ 0.760501360000000, 0.760501360000000, 0.515199980000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 85 coordinates: [ 0.984800020000000, 0.260501360000000, 0.739498640000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 86 coordinates: [ 0.984800020000000, 0.739498640000000, 0.260501360000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 88 coordinates: [ 0.015199980000000, 0.739498640000000, 0.739498640000000 ] mass: 15.999400 reduced_to: 72supercell: lattice: - [ 11.396884490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.396884490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.396884490000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.625411220000000, 0.374588780000000, 0.374588780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.125411220000000, 0.125411220000000, 0.125411220000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.374588780000000, 0.625411220000000, 0.374588780000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.374588780000000, 0.374588780000000, 0.625411220000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.125411220000000, 0.874588780000000, 0.874588780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.625411220000000, 0.625411220000000, 0.625411220000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.874588780000000, 0.125411220000000, 0.874588780000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.874588780000000, 0.874588780000000, 0.125411220000000 ] mass: 137.327000 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.876877470000000, 0.123122530000000, 0.595985280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.876877470000000, 0.595985280000000, 0.123122530000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.872828560000000, 0.127171440000000, 0.345151550000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.872828560000000, 0.345151550000000, 0.127171440000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.904014720000000, 0.376877470000000, 0.376877470000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.127171440000000, 0.654848450000000, 0.127171440000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.127171440000000, 0.127171440000000, 0.654848450000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.127171440000000, 0.872828560000000, 0.345151550000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.127171440000000, 0.345151550000000, 0.872828560000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.123122530000000, 0.404014720000000, 0.123122530000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.123122530000000, 0.123122530000000, 0.404014720000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.123122530000000, 0.876877470000000, 0.595985280000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.123122530000000, 0.595985280000000, 0.876877470000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.154848450000000, 0.372828560000000, 0.372828560000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.345151550000000, 0.872828560000000, 0.127171440000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.345151550000000, 0.127171440000000, 0.872828560000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.376877470000000, 0.904014720000000, 0.376877470000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.376877470000000, 0.376877470000000, 0.904014720000000 ] mass: 22.989769 reduced_to: 26 - 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