# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d258bb6e-172b-4496-b76c-ffe757632df6/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 Na10Zn4O9 / C2 (5) / materials id 36165](https://mdr.nims.go.jp/datasets/cf395caa-61d3-48cc-9a1f-6485d1d562c4) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.750732130000000, -5.380973530000000, -0.000583810000000 ] # a - [ 6.750732130000000, 5.380973530000000, -0.000583810000000 ] # b - [ -2.377828300000000, 0.000000000000000, 8.283407380000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.997999550000000, 0.002000450000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.356090010000000, 0.054352310000000, 0.634252180000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.673165570000000, 0.078250170000000, 0.707946180000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.253143080000000, 0.189079400000000, 0.358438910000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.699433010000000, 0.300566990000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.059975310000000, 0.389636290000000, 0.625500450000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.368830540000000, 0.382661300000000, 0.938273640000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.773097930000000, 0.226902070000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.516476080000000, 0.233566500000000, 0.226377090000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.921749830000000, 0.326834430000000, 0.292053820000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.766433500000000, 0.483523920000000, 0.773622910000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.225801570000000, 0.490725730000000, 0.226751500000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.222942450000000, 0.653719270000000, 0.790629990000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.509274270000000, 0.774198430000000, 0.773248500000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.236262130000000, 0.763737870000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.617338700000000, 0.631169460000000, 0.061726360000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.945647690000000, 0.643909990000000, 0.365747820000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.346280730000000, 0.777057550000000, 0.209370010000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.810920600000000, 0.746856920000000, 0.641561090000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.610363710000000, 0.940024690000000, 0.374499550000000 ] mass: 22.989769 - symbol: O # 21 coordinates: [ 0.507827600000000, 0.118837680000000, 0.896364370000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.087867560000000, 0.126482960000000, 0.494480420000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.509864990000000, 0.199276150000000, 0.493052480000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.798941980000000, 0.111216300000000, 0.195192330000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.888783700000000, 0.201058020000000, 0.804807670000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.204690980000000, 0.208434340000000, 0.101425890000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.101428750000000, 0.500729530000000, 0.891118260000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.205144050000000, 0.500479690000000, 0.495104780000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.500982280000000, 0.515061940000000, 0.804335520000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.484938060000000, 0.499017720000000, 0.195664480000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.800723850000000, 0.490135010000000, 0.506947520000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.881162320000000, 0.492172400000000, 0.103635630000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.791565660000000, 0.795309020000000, 0.898574110000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.088417030000000, 0.778528350000000, 0.223137680000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.221471650000000, 0.911582970000000, 0.776862320000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.499520310000000, 0.794855950000000, 0.504895220000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.873517040000000, 0.912132440000000, 0.505519580000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.499270470000000, 0.898571250000000, 0.108881740000000 ] mass: 15.999400 - symbol: Zn # 39 coordinates: [ 0.026918380000000, 0.036800340000000, 0.668981610000000 ] mass: 65.380000 - symbol: Zn # 40 coordinates: [ 0.334804240000000, 0.037290960000000, 0.970162370000000 ] mass: 65.380000 - symbol: Zn # 41 coordinates: [ 0.030570080000000, 0.329061300000000, 0.966324120000000 ] mass: 65.380000 - symbol: Zn # 42 coordinates: [ 0.422226170000000, 0.410510770000000, 0.593844820000000 ] mass: 65.380000 - symbol: Zn # 43 coordinates: [ 0.589489230000000, 0.577773830000000, 0.406155180000000 ] mass: 65.380000 - symbol: Zn # 44 coordinates: [ 0.962709040000000, 0.665195760000000, 0.029837630000000 ] mass: 65.380000 - symbol: Zn # 45 coordinates: [ 0.670938700000000, 0.969429920000000, 0.033675880000000 ] mass: 65.380000 - symbol: Zn # 46 coordinates: [ 0.963199660000000, 0.973081620000000, 0.331018390000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.074067879344240, -0.092919988773853, 0.021261866228016 ] # a* - [ 0.074067879344240, 0.092919988773853, 0.021261866228016 ] # b* - [ 0.000010440526864, 0.000000000000000, 0.120726263952051 ] # c*unit_cell: lattice: - [ 13.501464260000001, 0.000000000000000, -0.001167620000000 ] # a - [ 0.000000000000000, 10.761947060000001, 0.000000000000000 ] # b - [ -2.377828300000000, 0.000000000000000, 8.283407380000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.002000450000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.705221160000000, 0.349131150000000, 0.634252180000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.875707870000000, 0.202542300000000, 0.707946180000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.721111240000000, 0.467968160000000, 0.358438910000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.300566990000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.724805800000000, 0.664830490000000, 0.625500450000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.875745920000000, 0.506915380000000, 0.938273640000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.226902070000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.875021290000000, 0.358545210000000, 0.226377090000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.124292130000000, 0.202542300000000, 0.292053820000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.124978710000000, 0.358545210000000, 0.773622910000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.858263650000000, 0.632462080000000, 0.226751500000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.938330860000000, 0.715388410000000, 0.790629990000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.141736350000000, 0.632462080000000, 0.773248500000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.763737870000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.124254080000000, 0.506915380000000, 0.061726360000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.294778840000000, 0.349131150000000, 0.365747820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.061669140000000, 0.715388410000000, 0.209370010000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.278888760000000, 0.467968160000000, 0.641561090000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.275194200000000, 0.664830490000000, 0.374499550000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.502000450000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.205221160000000, 0.849131150000000, 0.634252180000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 23 coordinates: [ 0.375707870000000, 0.702542300000000, 0.707946180000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 24 coordinates: [ 0.221111240000000, 0.967968160000000, 0.358438910000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.800566990000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 26 coordinates: [ 0.224805800000000, 0.164830490000000, 0.625500450000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 27 coordinates: [ 0.375745920000000, 0.006915380000000, 0.938273640000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.726902070000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 29 coordinates: [ 0.375021290000000, 0.858545210000000, 0.226377090000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 30 coordinates: [ 0.624292130000000, 0.702542300000000, 0.292053820000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 31 coordinates: [ 0.624978710000000, 0.858545210000000, 0.773622910000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 32 coordinates: [ 0.358263650000000, 0.132462080000000, 0.226751500000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 33 coordinates: [ 0.438330860000000, 0.215388410000000, 0.790629990000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 34 coordinates: [ 0.641736350000000, 0.132462080000000, 0.773248500000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.263737870000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 36 coordinates: [ 0.624254080000000, 0.006915380000000, 0.061726360000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 37 coordinates: [ 0.794778840000000, 0.849131150000000, 0.365747820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 38 coordinates: [ 0.561669140000000, 0.215388410000000, 0.209370010000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 39 coordinates: [ 0.778888760000000, 0.967968160000000, 0.641561090000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 40 coordinates: [ 0.775194200000000, 0.164830490000000, 0.374499550000000 ] mass: 22.989769 reduced_to: 20 - symbol: O # 41 coordinates: [ 0.813332640000000, 0.305505040000000, 0.896364370000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.607175260000000, 0.519307700000000, 0.494480420000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.854570570000000, 0.344705580000000, 0.493052480000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.955079140000000, 0.156137160000000, 0.195192330000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.044920860000000, 0.156137160000000, 0.804807670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.706562660000000, 0.501871680000000, 0.101425890000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.801079140000000, 0.699650390000000, 0.891118260000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.852811870000000, 0.647667820000000, 0.495104780000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.008022110000000, 0.507039830000000, 0.804335520000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.991977890000000, 0.507039830000000, 0.195664480000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.145429430000000, 0.344705580000000, 0.506947520000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.186667360000000, 0.305505040000000, 0.103635630000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.293437340000000, 0.501871680000000, 0.898574110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.933472690000000, 0.845055660000000, 0.223137680000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.066527310000000, 0.845055660000000, 0.776862320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.147188130000000, 0.647667820000000, 0.504895220000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.392824740000000, 0.519307700000000, 0.505519580000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.198920860000000, 0.699650390000000, 0.108881740000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.313332640000000, 0.805505040000000, 0.896364370000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 60 coordinates: [ 0.107175260000000, 0.019307700000000, 0.494480420000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 61 coordinates: [ 0.354570570000000, 0.844705580000000, 0.493052480000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 62 coordinates: [ 0.455079140000000, 0.656137160000000, 0.195192330000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 63 coordinates: [ 0.544920860000000, 0.656137160000000, 0.804807670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 64 coordinates: [ 0.206562660000000, 0.001871680000000, 0.101425890000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 65 coordinates: [ 0.301079140000000, 0.199650390000000, 0.891118260000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 66 coordinates: [ 0.352811870000000, 0.147667820000000, 0.495104780000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 67 coordinates: [ 0.508022110000000, 0.007039830000000, 0.804335520000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 68 coordinates: [ 0.491977890000000, 0.007039830000000, 0.195664480000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 69 coordinates: [ 0.645429430000000, 0.844705580000000, 0.506947520000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 70 coordinates: [ 0.686667360000000, 0.805505040000000, 0.103635630000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 71 coordinates: [ 0.793437340000000, 0.001871680000000, 0.898574110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 72 coordinates: [ 0.433472690000000, 0.345055660000000, 0.223137680000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 73 coordinates: [ 0.566527310000000, 0.345055660000000, 0.776862320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 74 coordinates: [ 0.647188130000000, 0.147667820000000, 0.504895220000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 75 coordinates: [ 0.892824740000000, 0.019307700000000, 0.505519580000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 76 coordinates: [ 0.698920860000000, 0.199650390000000, 0.108881740000000 ] mass: 15.999400 reduced_to: 58 - symbol: Zn # 77 coordinates: [ 0.531859360000000, 0.504940980000000, 0.668981610000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 78 coordinates: [ 0.686047600000000, 0.351243360000000, 0.970162370000000 ] mass: 65.380000 reduced_to: 78 - symbol: Zn # 79 coordinates: [ 0.679815690000000, 0.649245610000000, 0.966324120000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 80 coordinates: [ 0.916368470000000, 0.494142300000000, 0.593844820000000 ] mass: 65.380000 reduced_to: 80 - symbol: Zn # 81 coordinates: [ 0.083631530000000, 0.494142300000000, 0.406155180000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.313952400000000, 0.351243360000000, 0.029837630000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 83 coordinates: [ 0.320184310000000, 0.649245610000000, 0.033675880000000 ] mass: 65.380000 reduced_to: 83 - symbol: Zn # 84 coordinates: [ 0.468140640000000, 0.504940980000000, 0.331018390000000 ] mass: 65.380000 reduced_to: 84 - symbol: Zn # 85 coordinates: [ 0.031859360000000, 0.004940980000000, 0.668981610000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 86 coordinates: [ 0.186047600000000, 0.851243360000000, 0.970162370000000 ] mass: 65.380000 reduced_to: 78 - symbol: Zn # 87 coordinates: [ 0.179815690000000, 0.149245610000000, 0.966324120000000 ] mass: 65.380000 reduced_to: 79 - symbol: Zn # 88 coordinates: [ 0.416368470000000, 0.994142300000000, 0.593844820000000 ] mass: 65.380000 reduced_to: 80 - symbol: Zn # 89 coordinates: [ 0.583631530000000, 0.994142300000000, 0.406155180000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 90 coordinates: [ 0.813952400000000, 0.851243360000000, 0.029837630000000 ] mass: 65.380000 reduced_to: 82 - symbol: Zn # 91 coordinates: [ 0.820184310000000, 0.149245610000000, 0.033675880000000 ] mass: 65.380000 reduced_to: 83 - symbol: Zn # 92 coordinates: [ 0.968140640000000, 0.004940980000000, 0.331018390000000 ] mass: 65.380000 reduced_to: 84supercell: lattice: - [ 13.501464260000001, 0.000000000000000, -0.001167620000000 ] # a - [ 0.000000000000000, 10.761947060000001, 0.000000000000000 ] # b - [ -2.377828300000000, 0.000000000000000, 8.283407380000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.002000450000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.705221160000000, 0.349131150000000, 0.634252180000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.875707870000000, 0.202542300000000, 0.707946180000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.721111240000000, 0.467968160000000, 0.358438910000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.300566990000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.724805800000000, 0.664830490000000, 0.625500450000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.875745920000000, 0.506915380000000, 0.938273640000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.226902070000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.875021290000000, 0.358545210000000, 0.226377090000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.124292130000000, 0.202542300000000, 0.292053820000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.124978710000000, 0.358545210000000, 0.773622910000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.858263650000000, 0.632462080000000, 0.226751500000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.938330860000000, 0.715388410000000, 0.790629990000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.141736350000000, 0.632462080000000, 0.773248500000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.763737870000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.124254080000000, 0.506915380000000, 0.061726360000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.294778840000000, 0.349131150000000, 0.365747820000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.061669140000000, 0.715388410000000, 0.209370010000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.278888760000000, 0.467968160000000, 0.641561090000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.275194200000000, 0.664830490000000, 0.374499550000000 ] mass: 22.989769 reduced_to: 20 - 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