# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/813b120b-e3e4-44f4-a2e8-475d68d75cb7/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 Na2ZrSiO5 / P2_1/c (14) / materials id 556709](https://mdr.nims.go.jp/datasets/3a434f1a-5ec1-411f-84f1-a203550f7612) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.874983309999999, 0.000000000000000, 0.003518720000000 ] # a - [ 0.000000000000000, 5.469900600000000, 0.000000000000000 ] # b - [ -6.707555250000000, 0.000000000000000, 11.946215150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.076315440000000, 0.734456980000000, 0.146364190000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.820251990000000, 0.738597730000000, 0.671728860000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.820251990000000, 0.761402270000000, 0.171728860000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.421817790000000, 0.234645410000000, 0.068450700000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.179748010000000, 0.238597730000000, 0.828271140000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.319439200000000, 0.756627710000000, 0.649053700000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.319439200000000, 0.743372290000000, 0.149053700000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.076315440000000, 0.765543020000000, 0.646364190000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.421817790000000, 0.265354590000000, 0.568450700000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.578182210000000, 0.765354590000000, 0.931549300000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.680560800000000, 0.256627710000000, 0.850946300000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.923684560000000, 0.265543020000000, 0.853635810000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.578182210000000, 0.734645410000000, 0.431549300000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.179748010000000, 0.261402270000000, 0.328271140000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.923684560000000, 0.234456980000000, 0.353635810000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.680560800000000, 0.243372290000000, 0.350946300000000 ] mass: 22.989769 - symbol: Zr # 17 coordinates: [ 0.065025420000000, 0.735706810000000, 0.872157390000000 ] mass: 91.224000 - symbol: Zr # 18 coordinates: [ 0.934974580000000, 0.264293190000000, 0.127842610000000 ] mass: 91.224000 - symbol: Zr # 19 coordinates: [ 0.435029690000000, 0.261702170000000, 0.306756270000000 ] mass: 91.224000 - symbol: Zr # 20 coordinates: [ 0.564970310000000, 0.761702170000000, 0.193243730000000 ] mass: 91.224000 - symbol: Zr # 21 coordinates: [ 0.065025420000000, 0.764293190000000, 0.372157390000000 ] mass: 91.224000 - symbol: Zr # 22 coordinates: [ 0.564970310000000, 0.738297830000000, 0.693243730000000 ] mass: 91.224000 - symbol: Zr # 23 coordinates: [ 0.435029690000000, 0.238297830000000, 0.806756270000000 ] mass: 91.224000 - symbol: Zr # 24 coordinates: [ 0.934974580000000, 0.235706810000000, 0.627842610000000 ] mass: 91.224000 - symbol: Si # 25 coordinates: [ 0.840989820000000, 0.719671710000000, 0.433202360000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.340576760000000, 0.777168760000000, 0.408286170000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.659423240000000, 0.277168760000000, 0.091713830000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.159010180000000, 0.280328290000000, 0.566797640000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.340576760000000, 0.722831240000000, 0.908286170000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.659423240000000, 0.222831240000000, 0.591713830000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.159010180000000, 0.219671710000000, 0.066797640000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.840989820000000, 0.780328290000000, 0.933202360000000 ] mass: 28.085500 - symbol: O # 33 coordinates: [ 0.292109750000000, 0.250642690000000, 0.650858060000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.292109750000000, 0.249357310000000, 0.150858060000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.358025090000000, 0.431675250000000, 0.888586680000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.588361500000000, 0.286009810000000, 0.457655150000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.876930320000000, 0.600162510000000, 0.040666830000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.911286430000000, 0.799003260000000, 0.370513730000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.588361500000000, 0.213990190000000, 0.957655150000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.411638500000000, 0.713990190000000, 0.542344850000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.617546100000000, 0.402038060000000, 0.658633150000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.123069680000000, 0.100162510000000, 0.459333170000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.123069680000000, 0.399837490000000, 0.959333170000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.002216950000000, 0.024876540000000, 0.769697810000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.707890250000000, 0.749357310000000, 0.349141940000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.911286430000000, 0.700996740000000, 0.870513730000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.865090310000000, 0.429314990000000, 0.470925380000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.997783050000000, 0.975123460000000, 0.230302190000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.876930320000000, 0.899837490000000, 0.540666830000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.134909690000000, 0.570685010000000, 0.529074620000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.002216950000000, 0.475123460000000, 0.269697810000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.507213780000000, 0.032917740000000, 0.735254870000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.411638500000000, 0.786009810000000, 0.042344850000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.707890250000000, 0.750642690000000, 0.849141940000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.641974910000000, 0.568324750000000, 0.111413320000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.382453900000000, 0.597961940000000, 0.341366850000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.492786220000000, 0.967082260000000, 0.264745130000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.088713570000000, 0.200996740000000, 0.629486270000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.382453900000000, 0.902038060000000, 0.841366850000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.208788140000000, 0.776987830000000, 0.860890210000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.088713570000000, 0.299003260000000, 0.129486270000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.134909690000000, 0.929314990000000, 0.029074620000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.507213780000000, 0.467082260000000, 0.235254870000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.617546100000000, 0.097961940000000, 0.158633150000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.492786220000000, 0.532917740000000, 0.764745130000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.641974910000000, 0.931675250000000, 0.611413320000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.791211860000000, 0.223012170000000, 0.139109790000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.358025090000000, 0.068324750000000, 0.388586680000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.997783050000000, 0.524876540000000, 0.730302190000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.791211860000000, 0.276987830000000, 0.639109790000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.865090310000000, 0.070685010000000, 0.970925380000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.208788140000000, 0.723012170000000, 0.360890210000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.072061897715075, 0.000000000000000, 0.040461280353193 ] # a* - [ 0.000000000000000, 0.182818678642899, 0.000000000000000 ] # b* - [ -0.000021225604725, 0.000000000000000, 0.083696603110617 ] # c*unit_cell: lattice: - [ 13.874983309999999, 0.000000000000000, 0.003518720000000 ] # a - [ 0.000000000000000, 5.469900600000000, 0.000000000000000 ] # b - [ -6.707555250000000, 0.000000000000000, 11.946215150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.076315440000000, 0.734456980000000, 0.146364190000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.820251990000000, 0.738597730000000, 0.671728860000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.820251990000000, 0.761402270000000, 0.171728860000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.421817790000000, 0.234645410000000, 0.068450700000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.179748010000000, 0.238597730000000, 0.828271140000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.319439200000000, 0.756627710000000, 0.649053700000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.319439200000000, 0.743372290000000, 0.149053700000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.076315440000000, 0.765543020000000, 0.646364190000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.421817790000000, 0.265354590000000, 0.568450700000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.578182210000000, 0.765354590000000, 0.931549300000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.680560800000000, 0.256627710000000, 0.850946300000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.923684560000000, 0.265543020000000, 0.853635810000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.578182210000000, 0.734645410000000, 0.431549300000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.179748010000000, 0.261402270000000, 0.328271140000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.923684560000000, 0.234456980000000, 0.353635810000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.680560800000000, 0.243372290000000, 0.350946300000000 ] mass: 22.989769 reduced_to: 16 - symbol: Zr # 17 coordinates: [ 0.065025420000000, 0.735706810000000, 0.872157390000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 18 coordinates: [ 0.934974580000000, 0.264293190000000, 0.127842610000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 19 coordinates: [ 0.435029690000000, 0.261702170000000, 0.306756270000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 20 coordinates: [ 0.564970310000000, 0.761702170000000, 0.193243730000000 ] mass: 91.224000 reduced_to: 20 - symbol: Zr # 21 coordinates: [ 0.065025420000000, 0.764293190000000, 0.372157390000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 22 coordinates: [ 0.564970310000000, 0.738297830000000, 0.693243730000000 ] mass: 91.224000 reduced_to: 22 - symbol: Zr # 23 coordinates: [ 0.435029690000000, 0.238297830000000, 0.806756270000000 ] mass: 91.224000 reduced_to: 23 - symbol: Zr # 24 coordinates: [ 0.934974580000000, 0.235706810000000, 0.627842610000000 ] mass: 91.224000 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.840989820000000, 0.719671710000000, 0.433202360000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.340576760000000, 0.777168760000000, 0.408286170000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.659423240000000, 0.277168760000000, 0.091713830000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.159010180000000, 0.280328290000000, 0.566797640000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.340576760000000, 0.722831240000000, 0.908286170000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.659423240000000, 0.222831240000000, 0.591713830000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.159010180000000, 0.219671710000000, 0.066797640000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.840989820000000, 0.780328290000000, 0.933202360000000 ] mass: 28.085500 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.292109750000000, 0.250642690000000, 0.650858060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.292109750000000, 0.249357310000000, 0.150858060000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.358025090000000, 0.431675250000000, 0.888586680000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.588361500000000, 0.286009810000000, 0.457655150000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.876930320000000, 0.600162510000000, 0.040666830000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.911286430000000, 0.799003260000000, 0.370513730000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.588361500000000, 0.213990190000000, 0.957655150000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.411638500000000, 0.713990190000000, 0.542344850000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.617546100000000, 0.402038060000000, 0.658633150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.123069680000000, 0.100162510000000, 0.459333170000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.123069680000000, 0.399837490000000, 0.959333170000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.002216950000000, 0.024876540000000, 0.769697810000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.707890250000000, 0.749357310000000, 0.349141940000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.911286430000000, 0.700996740000000, 0.870513730000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.865090310000000, 0.429314990000000, 0.470925380000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.997783050000000, 0.975123460000000, 0.230302190000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.876930320000000, 0.899837490000000, 0.540666830000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.134909690000000, 0.570685010000000, 0.529074620000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.002216950000000, 0.475123460000000, 0.269697810000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.507213780000000, 0.032917740000000, 0.735254870000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.411638500000000, 0.786009810000000, 0.042344850000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.707890250000000, 0.750642690000000, 0.849141940000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.641974910000000, 0.568324750000000, 0.111413320000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.382453900000000, 0.597961940000000, 0.341366850000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.492786220000000, 0.967082260000000, 0.264745130000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.088713570000000, 0.200996740000000, 0.629486270000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.382453900000000, 0.902038060000000, 0.841366850000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.208788140000000, 0.776987830000000, 0.860890210000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.088713570000000, 0.299003260000000, 0.129486270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.134909690000000, 0.929314990000000, 0.029074620000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.507213780000000, 0.467082260000000, 0.235254870000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.617546100000000, 0.097961940000000, 0.158633150000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.492786220000000, 0.532917740000000, 0.764745130000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.641974910000000, 0.931675250000000, 0.611413320000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.791211860000000, 0.223012170000000, 0.139109790000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.358025090000000, 0.068324750000000, 0.388586680000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.997783050000000, 0.524876540000000, 0.730302190000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.791211860000000, 0.276987830000000, 0.639109790000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.865090310000000, 0.070685010000000, 0.970925380000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.208788140000000, 0.723012170000000, 0.360890210000000 ] mass: 15.999400 reduced_to: 72supercell: lattice: - [ 13.874983309999999, 0.000000000000000, 0.003518720000000 ] # a - [ 0.000000000000000, 10.939801200000000, 0.000000000000000 ] # b - [ -6.707555250000000, 0.000000000000000, 11.946215150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.076315440000000, 0.367228490000000, 0.146364190000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.076315440000000, 0.867228490000000, 0.146364190000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.820251990000000, 0.369298865000000, 0.671728860000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.820251990000000, 0.869298865000000, 0.671728860000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.820251990000000, 0.380701135000000, 0.171728860000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.820251990000000, 0.880701135000000, 0.171728860000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.421817790000000, 0.117322705000000, 0.068450700000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.421817790000000, 0.617322705000000, 0.068450700000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.179748010000000, 0.119298865000000, 0.828271140000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.179748010000000, 0.619298865000000, 0.828271140000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.319439200000000, 0.378313855000000, 0.649053700000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.319439200000000, 0.878313855000000, 0.649053700000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.319439200000000, 0.371686145000000, 0.149053700000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.319439200000000, 0.871686145000000, 0.149053700000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.076315440000000, 0.382771510000000, 0.646364190000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.076315440000000, 0.882771510000000, 0.646364190000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.421817790000000, 0.132677295000000, 0.568450700000000 ] mass: 22.989769 reduced_to: 17 - 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