# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0db1b14d-8878-4435-b2a4-fd266e31f6cd/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 Na3NO4 / Pbca (61) / materials id 560068](https://mdr.nims.go.jp/datasets/2f77e0aa-f13b-40ec-9808-3a4db4087687) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.621625939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.630633160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.085229640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.615919940000000, 0.852152280000000, 0.959298710000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.203886130000000, 0.384666360000000, 0.242804430000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.384080060000000, 0.352152280000000, 0.540701290000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.296113870000000, 0.615333640000000, 0.742804430000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.296113870000000, 0.884666360000000, 0.242804430000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.548973630000000, 0.395457650000000, 0.876286130000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.884080060000000, 0.147847720000000, 0.459298710000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.451026370000000, 0.604542350000000, 0.123713870000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.951026370000000, 0.604542350000000, 0.376286130000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.203886130000000, 0.115333640000000, 0.742804430000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.703886130000000, 0.115333640000000, 0.757195570000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.115919940000000, 0.647847720000000, 0.040701290000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.615919940000000, 0.647847720000000, 0.459298710000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.796113870000000, 0.884666360000000, 0.257195570000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.951026370000000, 0.895457650000000, 0.876286130000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.884080060000000, 0.352152280000000, 0.959298710000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.115919940000000, 0.852152280000000, 0.540701290000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.548973630000000, 0.104542350000000, 0.376286130000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.048973630000000, 0.395457650000000, 0.623713870000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.796113870000000, 0.615333640000000, 0.757195570000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.703886130000000, 0.384666360000000, 0.257195570000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.048973630000000, 0.104542350000000, 0.123713870000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.451026370000000, 0.895457650000000, 0.623713870000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.384080060000000, 0.147847720000000, 0.040701290000000 ] mass: 22.989769 - symbol: N # 25 coordinates: [ 0.712390050000000, 0.121109340000000, 0.098378850000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.787609950000000, 0.621109340000000, 0.098378850000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.712390050000000, 0.378890660000000, 0.598378850000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.212390050000000, 0.378890660000000, 0.901621150000000 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.787609950000000, 0.878890660000000, 0.598378850000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.287609950000000, 0.621109340000000, 0.401621150000000 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.287609950000000, 0.878890660000000, 0.901621150000000 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.212390050000000, 0.121109340000000, 0.401621150000000 ] mass: 14.006700 - symbol: O # 33 coordinates: [ 0.605612880000000, 0.021714760000000, 0.140713850000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.198638280000000, 0.658200010000000, 0.279980120000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.894387120000000, 0.978285240000000, 0.640713850000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.190700510000000, 0.568999890000000, 0.509844100000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.198638280000000, 0.841799990000000, 0.779980120000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.309299490000000, 0.431000110000000, 0.009844100000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.637027880000000, 0.261577850000000, 0.545977680000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.105612880000000, 0.478285240000000, 0.859286150000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.698638280000000, 0.658200010000000, 0.220019880000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.394387120000000, 0.521714760000000, 0.359286150000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.137027880000000, 0.261577850000000, 0.954022320000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.801361720000000, 0.341799990000000, 0.720019880000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.301361720000000, 0.341799990000000, 0.779980120000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.137027880000000, 0.238422150000000, 0.454022320000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.394387120000000, 0.978285240000000, 0.859286150000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.809299490000000, 0.068999890000000, 0.990155900000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.190700510000000, 0.931000110000000, 0.009844100000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.362972120000000, 0.761577850000000, 0.954022320000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.362972120000000, 0.738422150000000, 0.454022320000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.862972120000000, 0.761577850000000, 0.545977680000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.801361720000000, 0.158200010000000, 0.220019880000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.605612880000000, 0.478285240000000, 0.640713850000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.105612880000000, 0.021714760000000, 0.359286150000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.809299490000000, 0.431000110000000, 0.490155900000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.301361720000000, 0.158200010000000, 0.279980120000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.894387120000000, 0.521714760000000, 0.140713850000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.862972120000000, 0.738422150000000, 0.045977680000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.698638280000000, 0.841799990000000, 0.720019880000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.637027880000000, 0.238422150000000, 0.045977680000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.309299490000000, 0.068999890000000, 0.509844100000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.690700510000000, 0.568999890000000, 0.990155900000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.690700510000000, 0.931000110000000, 0.490155900000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.115987402719539, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.103835332878571, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110068764315791 ] # c*unit_cell: lattice: - [ 8.621625939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.630633160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.085229640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.615919940000000, 0.852152280000000, 0.959298710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.203886130000000, 0.384666360000000, 0.242804430000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.384080060000000, 0.352152280000000, 0.540701290000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.296113870000000, 0.615333640000000, 0.742804430000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.296113870000000, 0.884666360000000, 0.242804430000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.548973630000000, 0.395457650000000, 0.876286130000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.884080060000000, 0.147847720000000, 0.459298710000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.451026370000000, 0.604542350000000, 0.123713870000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.951026370000000, 0.604542350000000, 0.376286130000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.203886130000000, 0.115333640000000, 0.742804430000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.703886130000000, 0.115333640000000, 0.757195570000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.115919940000000, 0.647847720000000, 0.040701290000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.615919940000000, 0.647847720000000, 0.459298710000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.796113870000000, 0.884666360000000, 0.257195570000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.951026370000000, 0.895457650000000, 0.876286130000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.884080060000000, 0.352152280000000, 0.959298710000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.115919940000000, 0.852152280000000, 0.540701290000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.548973630000000, 0.104542350000000, 0.376286130000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.048973630000000, 0.395457650000000, 0.623713870000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.796113870000000, 0.615333640000000, 0.757195570000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.703886130000000, 0.384666360000000, 0.257195570000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.048973630000000, 0.104542350000000, 0.123713870000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.451026370000000, 0.895457650000000, 0.623713870000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.384080060000000, 0.147847720000000, 0.040701290000000 ] mass: 22.989769 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.712390050000000, 0.121109340000000, 0.098378850000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.787609950000000, 0.621109340000000, 0.098378850000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.712390050000000, 0.378890660000000, 0.598378850000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.212390050000000, 0.378890660000000, 0.901621150000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.787609950000000, 0.878890660000000, 0.598378850000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.287609950000000, 0.621109340000000, 0.401621150000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.287609950000000, 0.878890660000000, 0.901621150000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.212390050000000, 0.121109340000000, 0.401621150000000 ] mass: 14.006700 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.605612880000000, 0.021714760000000, 0.140713850000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.198638280000000, 0.658200010000000, 0.279980120000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.894387120000000, 0.978285240000000, 0.640713850000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.190700510000000, 0.568999890000000, 0.509844100000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.198638280000000, 0.841799990000000, 0.779980120000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.309299490000000, 0.431000110000000, 0.009844100000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.637027880000000, 0.261577850000000, 0.545977680000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.105612880000000, 0.478285240000000, 0.859286150000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.698638280000000, 0.658200010000000, 0.220019880000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.394387120000000, 0.521714760000000, 0.359286150000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.137027880000000, 0.261577850000000, 0.954022320000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.801361720000000, 0.341799990000000, 0.720019880000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.301361720000000, 0.341799990000000, 0.779980120000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.137027880000000, 0.238422150000000, 0.454022320000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.394387120000000, 0.978285240000000, 0.859286150000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.809299490000000, 0.068999890000000, 0.990155900000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.190700510000000, 0.931000110000000, 0.009844100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.362972120000000, 0.761577850000000, 0.954022320000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.362972120000000, 0.738422150000000, 0.454022320000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.862972120000000, 0.761577850000000, 0.545977680000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.801361720000000, 0.158200010000000, 0.220019880000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.605612880000000, 0.478285240000000, 0.640713850000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.105612880000000, 0.021714760000000, 0.359286150000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.809299490000000, 0.431000110000000, 0.490155900000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.301361720000000, 0.158200010000000, 0.279980120000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.894387120000000, 0.521714760000000, 0.140713850000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.862972120000000, 0.738422150000000, 0.045977680000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.698638280000000, 0.841799990000000, 0.720019880000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.637027880000000, 0.238422150000000, 0.045977680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.309299490000000, 0.068999890000000, 0.509844100000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.690700510000000, 0.568999890000000, 0.990155900000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.690700510000000, 0.931000110000000, 0.490155900000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 17.243251879999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.630633160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.085229640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.307959970000000, 0.852152280000000, 0.959298710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.807959970000000, 0.852152280000000, 0.959298710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.101943065000000, 0.384666360000000, 0.242804430000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.601943065000000, 0.384666360000000, 0.242804430000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.192040030000000, 0.352152280000000, 0.540701290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.692040030000000, 0.352152280000000, 0.540701290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.148056935000000, 0.615333640000000, 0.742804430000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.648056935000000, 0.615333640000000, 0.742804430000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.148056935000000, 0.884666360000000, 0.242804430000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.648056935000000, 0.884666360000000, 0.242804430000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.274486815000000, 0.395457650000000, 0.876286130000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.774486815000000, 0.395457650000000, 0.876286130000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.442040030000000, 0.147847720000000, 0.459298710000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.942040030000000, 0.147847720000000, 0.459298710000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.225513185000000, 0.604542350000000, 0.123713870000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.725513185000000, 0.604542350000000, 0.123713870000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.475513185000000, 0.604542350000000, 0.376286130000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.975513185000000, 0.604542350000000, 0.376286130000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.101943065000000, 0.115333640000000, 0.742804430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.601943065000000, 0.115333640000000, 0.742804430000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.351943065000000, 0.115333640000000, 0.757195570000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.851943065000000, 0.115333640000000, 0.757195570000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.057959970000000, 0.647847720000000, 0.040701290000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.557959970000000, 0.647847720000000, 0.040701290000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.307959970000000, 0.647847720000000, 0.459298710000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.807959970000000, 0.647847720000000, 0.459298710000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.398056935000000, 0.884666360000000, 0.257195570000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.898056935000000, 0.884666360000000, 0.257195570000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.475513185000000, 0.895457650000000, 0.876286130000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.975513185000000, 0.895457650000000, 0.876286130000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.442040030000000, 0.352152280000000, 0.959298710000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.942040030000000, 0.352152280000000, 0.959298710000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.057959970000000, 0.852152280000000, 0.540701290000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.557959970000000, 0.852152280000000, 0.540701290000000 ] mass: 22.989769 reduced_to: 33 - 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