# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d74205ea-1f6a-46f4-87c0-55ae3e6c9b88/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 Na2Si2O5 / P2_1/c (14) / materials id 556423](https://mdr.nims.go.jp/datasets/fe19c199-793b-4309-ab53-b4b3360a8348) ## 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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.850510670000000, 0.000000000000000, -0.001174820000000 ] # a - [ 0.000000000000000, 24.003327410000001, 0.000000000000000 ] # b - [ -0.024679230000000, 0.000000000000000, 8.150686690000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.274267950000000, 0.485726340000000, 0.355474420000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.754877170000000, 0.781354100000000, 0.776510100000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.245122830000000, 0.281354100000000, 0.723489900000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.245122830000000, 0.218645900000000, 0.223489900000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.770707980000000, 0.237981620000000, 0.974923560000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.746341190000000, 0.472609710000000, 0.101610790000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.725732050000000, 0.985726340000000, 0.144525580000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.253658810000000, 0.972609710000000, 0.398389210000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.253658810000000, 0.527390290000000, 0.898389210000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.746341190000000, 0.027390290000000, 0.601610790000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.725732050000000, 0.514273660000000, 0.644525580000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.770707980000000, 0.262018380000000, 0.474923560000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.274267950000000, 0.014273660000000, 0.855474420000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.229292020000000, 0.762018380000000, 0.025076440000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.754877170000000, 0.718645900000000, 0.276510100000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.229292020000000, 0.737981620000000, 0.525076440000000 ] mass: 22.989769 - symbol: Si # 17 coordinates: [ 0.795564330000000, 0.610326300000000, 0.980365660000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.296973080000000, 0.636829140000000, 0.196082250000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.703026920000000, 0.363170860000000, 0.803917750000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.296973080000000, 0.863170860000000, 0.696082250000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.316440370000000, 0.159428070000000, 0.858225660000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.683559630000000, 0.659428070000000, 0.641774340000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.182470910000000, 0.591557430000000, 0.537196390000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.683559630000000, 0.840571930000000, 0.141774340000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.795564330000000, 0.889673700000000, 0.480365660000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.204435670000000, 0.389673700000000, 0.019634340000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.703026920000000, 0.136829140000000, 0.303917750000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.817529090000000, 0.091557430000000, 0.962803610000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.204435670000000, 0.110326300000000, 0.519634340000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.182470910000000, 0.908442570000000, 0.037196390000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.817529090000000, 0.408442570000000, 0.462803610000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.316440370000000, 0.340571930000000, 0.358225660000000 ] mass: 28.085500 - symbol: O # 33 coordinates: [ 0.755716600000000, 0.088856180000000, 0.162094440000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.147426510000000, 0.392756280000000, 0.442046560000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.266701380000000, 0.451967110000000, 0.078189850000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.374632490000000, 0.131167860000000, 0.355779550000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.233946250000000, 0.800716850000000, 0.752106380000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.766053750000000, 0.199283150000000, 0.247893620000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.352398740000000, 0.644793940000000, 0.615957050000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.233946250000000, 0.699283150000000, 0.252106380000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.244283400000000, 0.588856180000000, 0.337905560000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.625367510000000, 0.631167860000000, 0.144220450000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.256671340000000, 0.159082060000000, 0.659292190000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.245829630000000, 0.967454290000000, 0.117325050000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.743328660000000, 0.840917940000000, 0.340707810000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.374632490000000, 0.368832140000000, 0.855779550000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.852573490000000, 0.607243720000000, 0.557953440000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.746614860000000, 0.781210110000000, 0.063018880000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.874562660000000, 0.115244360000000, 0.467406860000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.647601260000000, 0.144793940000000, 0.884042950000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.874562660000000, 0.384755640000000, 0.967406860000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.754170370000000, 0.467454290000000, 0.382674950000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.733298620000000, 0.548032890000000, 0.921810150000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.244283400000000, 0.911143820000000, 0.837905560000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.625367510000000, 0.868832140000000, 0.644220450000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.125437340000000, 0.884755640000000, 0.532593140000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.754170370000000, 0.032545710000000, 0.882674950000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.766053750000000, 0.300716850000000, 0.747893620000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.253385140000000, 0.281210110000000, 0.436981120000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.256671340000000, 0.340917940000000, 0.159292190000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.147426510000000, 0.107243720000000, 0.942046560000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.253385140000000, 0.218789890000000, 0.936981120000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.746614860000000, 0.718789890000000, 0.563018880000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.852573490000000, 0.892756280000000, 0.057953440000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.245829630000000, 0.532545710000000, 0.617325050000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.125437340000000, 0.615244360000000, 0.032593140000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.352398740000000, 0.855206060000000, 0.115957050000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.743328660000000, 0.659082060000000, 0.840707810000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.755716600000000, 0.411143820000000, 0.662094440000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.733298620000000, 0.951967110000000, 0.421810150000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.266701380000000, 0.048032890000000, 0.578189850000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.647601260000000, 0.355206060000000, 0.384042950000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.206164010637541, 0.000000000000000, 0.000624238083214 ] # a* - [ 0.000000000000000, 0.041660890713985, 0.000000000000000 ] # b* - [ 0.000029715975131, 0.000000000000000, 0.122689139136495 ] # c*unit_cell: lattice: - [ 4.850510670000000, 0.000000000000000, -0.001174820000000 ] # a - [ 0.000000000000000, 24.003327410000001, 0.000000000000000 ] # b - [ -0.024679230000000, 0.000000000000000, 8.150686690000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.274267950000000, 0.485726340000000, 0.355474420000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.754877170000000, 0.781354100000000, 0.776510100000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.245122830000000, 0.281354100000000, 0.723489900000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.245122830000000, 0.218645900000000, 0.223489900000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.770707980000000, 0.237981620000000, 0.974923560000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.746341190000000, 0.472609710000000, 0.101610790000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.725732050000000, 0.985726340000000, 0.144525580000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.253658810000000, 0.972609710000000, 0.398389210000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.253658810000000, 0.527390290000000, 0.898389210000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.746341190000000, 0.027390290000000, 0.601610790000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.725732050000000, 0.514273660000000, 0.644525580000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.770707980000000, 0.262018380000000, 0.474923560000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.274267950000000, 0.014273660000000, 0.855474420000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.229292020000000, 0.762018380000000, 0.025076440000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.754877170000000, 0.718645900000000, 0.276510100000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.229292020000000, 0.737981620000000, 0.525076440000000 ] mass: 22.989769 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.795564330000000, 0.610326300000000, 0.980365660000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.296973080000000, 0.636829140000000, 0.196082250000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.703026920000000, 0.363170860000000, 0.803917750000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.296973080000000, 0.863170860000000, 0.696082250000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.316440370000000, 0.159428070000000, 0.858225660000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.683559630000000, 0.659428070000000, 0.641774340000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.182470910000000, 0.591557430000000, 0.537196390000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.683559630000000, 0.840571930000000, 0.141774340000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.795564330000000, 0.889673700000000, 0.480365660000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.204435670000000, 0.389673700000000, 0.019634340000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.703026920000000, 0.136829140000000, 0.303917750000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.817529090000000, 0.091557430000000, 0.962803610000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.204435670000000, 0.110326300000000, 0.519634340000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.182470910000000, 0.908442570000000, 0.037196390000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.817529090000000, 0.408442570000000, 0.462803610000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.316440370000000, 0.340571930000000, 0.358225660000000 ] mass: 28.085500 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.755716600000000, 0.088856180000000, 0.162094440000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.147426510000000, 0.392756280000000, 0.442046560000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.266701380000000, 0.451967110000000, 0.078189850000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.374632490000000, 0.131167860000000, 0.355779550000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.233946250000000, 0.800716850000000, 0.752106380000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.766053750000000, 0.199283150000000, 0.247893620000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.352398740000000, 0.644793940000000, 0.615957050000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.233946250000000, 0.699283150000000, 0.252106380000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.244283400000000, 0.588856180000000, 0.337905560000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.625367510000000, 0.631167860000000, 0.144220450000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.256671340000000, 0.159082060000000, 0.659292190000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.245829630000000, 0.967454290000000, 0.117325050000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.743328660000000, 0.840917940000000, 0.340707810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.374632490000000, 0.368832140000000, 0.855779550000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.852573490000000, 0.607243720000000, 0.557953440000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.746614860000000, 0.781210110000000, 0.063018880000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.874562660000000, 0.115244360000000, 0.467406860000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.647601260000000, 0.144793940000000, 0.884042950000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.874562660000000, 0.384755640000000, 0.967406860000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.754170370000000, 0.467454290000000, 0.382674950000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.733298620000000, 0.548032890000000, 0.921810150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.244283400000000, 0.911143820000000, 0.837905560000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.625367510000000, 0.868832140000000, 0.644220450000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.125437340000000, 0.884755640000000, 0.532593140000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.754170370000000, 0.032545710000000, 0.882674950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.766053750000000, 0.300716850000000, 0.747893620000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.253385140000000, 0.281210110000000, 0.436981120000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.256671340000000, 0.340917940000000, 0.159292190000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.147426510000000, 0.107243720000000, 0.942046560000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.253385140000000, 0.218789890000000, 0.936981120000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.746614860000000, 0.718789890000000, 0.563018880000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.852573490000000, 0.892756280000000, 0.057953440000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.245829630000000, 0.532545710000000, 0.617325050000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.125437340000000, 0.615244360000000, 0.032593140000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.352398740000000, 0.855206060000000, 0.115957050000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.743328660000000, 0.659082060000000, 0.840707810000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.755716600000000, 0.411143820000000, 0.662094440000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.733298620000000, 0.951967110000000, 0.421810150000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.266701380000000, 0.048032890000000, 0.578189850000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.647601260000000, 0.355206060000000, 0.384042950000000 ] mass: 15.999400 reduced_to: 72supercell: lattice: - [ 9.701021340000000, 0.000000000000000, -0.002349640000000 ] # a - [ 0.000000000000000, 24.003327410000001, 0.000000000000000 ] # b - [ -0.024679230000000, 0.000000000000000, 8.150686690000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.137133975000000, 0.485726340000000, 0.355474420000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.637133975000000, 0.485726340000000, 0.355474420000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.377438585000000, 0.781354100000000, 0.776510100000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.877438585000000, 0.781354100000000, 0.776510100000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.122561415000000, 0.281354100000000, 0.723489900000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.622561415000000, 0.281354100000000, 0.723489900000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.122561415000000, 0.218645900000000, 0.223489900000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.622561415000000, 0.218645900000000, 0.223489900000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.385353990000000, 0.237981620000000, 0.974923560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.885353990000000, 0.237981620000000, 0.974923560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.373170595000000, 0.472609710000000, 0.101610790000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.873170595000000, 0.472609710000000, 0.101610790000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.362866025000000, 0.985726340000000, 0.144525580000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.862866025000000, 0.985726340000000, 0.144525580000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.126829405000000, 0.972609710000000, 0.398389210000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.626829405000000, 0.972609710000000, 0.398389210000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.126829405000000, 0.527390290000000, 0.898389210000000 ] mass: 22.989769 reduced_to: 17 - 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