# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07e73b2b-90c1-442e-a661-a39da6ac43ab/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 Na2Sn2Se5 / Pbca (61) / materials id 16167](https://mdr.nims.go.jp/datasets/44b2d501-3b28-4267-b7a5-c65a886d2152) ## 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: - [ 11.619521519999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.732974900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.414120779999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.744945130000000, 0.293537360000000, 0.754635720000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.244945130000000, 0.206462640000000, 0.245364280000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.755054870000000, 0.706462640000000, 0.254635720000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.255054870000000, 0.793537360000000, 0.745364280000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.255054870000000, 0.706462640000000, 0.245364280000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.755054870000000, 0.793537360000000, 0.754635720000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.244945130000000, 0.293537360000000, 0.745364280000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.744945130000000, 0.206462640000000, 0.254635720000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.001311410000000, 0.234523100000000, 0.505375720000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.501311410000000, 0.265476900000000, 0.494624280000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.498688590000000, 0.765476900000000, 0.005375720000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.998688590000000, 0.734523100000000, 0.994624280000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.998688590000000, 0.765476900000000, 0.494624280000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.498688590000000, 0.734523100000000, 0.505375720000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.501311410000000, 0.234523100000000, 0.994624280000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.001311410000000, 0.265476900000000, 0.005375720000000 ] mass: 22.989769 - symbol: Se # 17 coordinates: [ 0.072146900000000, 0.430083080000000, 0.614843430000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.996255960000000, 0.275164210000000, 0.256866790000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.496255960000000, 0.224835790000000, 0.743133210000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.503744040000000, 0.724835790000000, 0.756866790000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.003744040000000, 0.775164210000000, 0.243133210000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.003744040000000, 0.724835790000000, 0.743133210000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.503744040000000, 0.775164210000000, 0.256866790000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.496255960000000, 0.275164210000000, 0.243133210000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.996255960000000, 0.224835790000000, 0.756866790000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.755463710000000, 0.209051020000000, 0.001626020000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.255463710000000, 0.290948980000000, 0.998373980000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.744536290000000, 0.790948980000000, 0.501626020000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.244536290000000, 0.709051020000000, 0.498373980000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.244536290000000, 0.790948980000000, 0.998373980000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.744536290000000, 0.709051020000000, 0.001626020000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.255463710000000, 0.209051020000000, 0.498373980000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.761657880000000, 0.067798600000000, 0.643661770000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.261657880000000, 0.432201400000000, 0.356338230000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.738342120000000, 0.932201400000000, 0.143661770000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.238342120000000, 0.567798600000000, 0.856338230000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.238342120000000, 0.932201400000000, 0.356338230000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.738342120000000, 0.567798600000000, 0.643661770000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.261657880000000, 0.067798600000000, 0.856338230000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.761657880000000, 0.432201400000000, 0.143661770000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.910988720000000, 0.444232580000000, 0.881263330000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.410988720000000, 0.055767420000000, 0.118736670000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.589011280000000, 0.555767420000000, 0.381263330000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.089011280000000, 0.944232580000000, 0.618736670000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.572146900000000, 0.069916920000000, 0.385156570000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.589011280000000, 0.944232580000000, 0.881263330000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.410988720000000, 0.444232580000000, 0.618736670000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.910988720000000, 0.055767420000000, 0.381263330000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.572146900000000, 0.430083080000000, 0.885156570000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.072146900000000, 0.069916920000000, 0.114843430000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.927853100000000, 0.569916920000000, 0.385156570000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.427853100000000, 0.930083080000000, 0.614843430000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.427853100000000, 0.569916920000000, 0.114843430000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.927853100000000, 0.930083080000000, 0.885156570000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.755463710000000, 0.290948980000000, 0.501626020000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.089011280000000, 0.555767420000000, 0.118736670000000 ] mass: 78.960000 - symbol: Sn # 57 coordinates: [ 0.553833070000000, 0.053376590000000, 0.716681730000000 ] mass: 118.710000 - symbol: Sn # 58 coordinates: [ 0.762440320000000, 0.469272680000000, 0.469476610000000 ] mass: 118.710000 - symbol: Sn # 59 coordinates: [ 0.262440320000000, 0.030727320000000, 0.530523390000000 ] mass: 118.710000 - symbol: Sn # 60 coordinates: [ 0.737559680000000, 0.530727320000000, 0.969476610000000 ] mass: 118.710000 - symbol: Sn # 61 coordinates: [ 0.237559680000000, 0.969272680000000, 0.030523390000000 ] mass: 118.710000 - symbol: Sn # 62 coordinates: [ 0.237559680000000, 0.530727320000000, 0.530523390000000 ] mass: 118.710000 - symbol: Sn # 63 coordinates: [ 0.737559680000000, 0.969272680000000, 0.469476610000000 ] mass: 118.710000 - symbol: Sn # 64 coordinates: [ 0.262440320000000, 0.469272680000000, 0.030523390000000 ] mass: 118.710000 - symbol: Sn # 65 coordinates: [ 0.762440320000000, 0.030727320000000, 0.969476610000000 ] mass: 118.710000 - symbol: Sn # 66 coordinates: [ 0.553833070000000, 0.446623410000000, 0.216681730000000 ] mass: 118.710000 - symbol: Sn # 67 coordinates: [ 0.053833070000000, 0.053376590000000, 0.783318270000000 ] mass: 118.710000 - symbol: Sn # 68 coordinates: [ 0.946166930000000, 0.553376590000000, 0.716681730000000 ] mass: 118.710000 - symbol: Sn # 69 coordinates: [ 0.446166930000000, 0.946623410000000, 0.283318270000000 ] mass: 118.710000 - symbol: Sn # 70 coordinates: [ 0.446166930000000, 0.553376590000000, 0.783318270000000 ] mass: 118.710000 - symbol: Sn # 71 coordinates: [ 0.946166930000000, 0.946623410000000, 0.216681730000000 ] mass: 118.710000 - symbol: Sn # 72 coordinates: [ 0.053833070000000, 0.446623410000000, 0.283318270000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.086062063595197, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.072817434480274, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.080553429253811 ] # c*unit_cell: lattice: - [ 11.619521519999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.732974900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.414120779999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.744945130000000, 0.293537360000000, 0.754635720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.244945130000000, 0.206462640000000, 0.245364280000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.755054870000000, 0.706462640000000, 0.254635720000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.255054870000000, 0.793537360000000, 0.745364280000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.255054870000000, 0.706462640000000, 0.245364280000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.755054870000000, 0.793537360000000, 0.754635720000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.244945130000000, 0.293537360000000, 0.745364280000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.744945130000000, 0.206462640000000, 0.254635720000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.001311410000000, 0.234523100000000, 0.505375720000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.501311410000000, 0.265476900000000, 0.494624280000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.498688590000000, 0.765476900000000, 0.005375720000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.998688590000000, 0.734523100000000, 0.994624280000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.998688590000000, 0.765476900000000, 0.494624280000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.498688590000000, 0.734523100000000, 0.505375720000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.501311410000000, 0.234523100000000, 0.994624280000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.001311410000000, 0.265476900000000, 0.005375720000000 ] mass: 22.989769 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.072146900000000, 0.430083080000000, 0.614843430000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.996255960000000, 0.275164210000000, 0.256866790000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.496255960000000, 0.224835790000000, 0.743133210000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.503744040000000, 0.724835790000000, 0.756866790000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.003744040000000, 0.775164210000000, 0.243133210000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.003744040000000, 0.724835790000000, 0.743133210000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.503744040000000, 0.775164210000000, 0.256866790000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.496255960000000, 0.275164210000000, 0.243133210000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.996255960000000, 0.224835790000000, 0.756866790000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.755463710000000, 0.209051020000000, 0.001626020000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.255463710000000, 0.290948980000000, 0.998373980000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.744536290000000, 0.790948980000000, 0.501626020000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.244536290000000, 0.709051020000000, 0.498373980000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.244536290000000, 0.790948980000000, 0.998373980000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.744536290000000, 0.709051020000000, 0.001626020000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.255463710000000, 0.209051020000000, 0.498373980000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.761657880000000, 0.067798600000000, 0.643661770000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.261657880000000, 0.432201400000000, 0.356338230000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.738342120000000, 0.932201400000000, 0.143661770000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.238342120000000, 0.567798600000000, 0.856338230000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.238342120000000, 0.932201400000000, 0.356338230000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.738342120000000, 0.567798600000000, 0.643661770000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.261657880000000, 0.067798600000000, 0.856338230000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.761657880000000, 0.432201400000000, 0.143661770000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.910988720000000, 0.444232580000000, 0.881263330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.410988720000000, 0.055767420000000, 0.118736670000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.589011280000000, 0.555767420000000, 0.381263330000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.089011280000000, 0.944232580000000, 0.618736670000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.572146900000000, 0.069916920000000, 0.385156570000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.589011280000000, 0.944232580000000, 0.881263330000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.410988720000000, 0.444232580000000, 0.618736670000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.910988720000000, 0.055767420000000, 0.381263330000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.572146900000000, 0.430083080000000, 0.885156570000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.072146900000000, 0.069916920000000, 0.114843430000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.927853100000000, 0.569916920000000, 0.385156570000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.427853100000000, 0.930083080000000, 0.614843430000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.427853100000000, 0.569916920000000, 0.114843430000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.927853100000000, 0.930083080000000, 0.885156570000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.755463710000000, 0.290948980000000, 0.501626020000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.089011280000000, 0.555767420000000, 0.118736670000000 ] mass: 78.960000 reduced_to: 56 - symbol: Sn # 57 coordinates: [ 0.553833070000000, 0.053376590000000, 0.716681730000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 58 coordinates: [ 0.762440320000000, 0.469272680000000, 0.469476610000000 ] mass: 118.710000 reduced_to: 58 - symbol: Sn # 59 coordinates: [ 0.262440320000000, 0.030727320000000, 0.530523390000000 ] mass: 118.710000 reduced_to: 59 - symbol: Sn # 60 coordinates: [ 0.737559680000000, 0.530727320000000, 0.969476610000000 ] mass: 118.710000 reduced_to: 60 - symbol: Sn # 61 coordinates: [ 0.237559680000000, 0.969272680000000, 0.030523390000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.237559680000000, 0.530727320000000, 0.530523390000000 ] mass: 118.710000 reduced_to: 62 - symbol: Sn # 63 coordinates: [ 0.737559680000000, 0.969272680000000, 0.469476610000000 ] mass: 118.710000 reduced_to: 63 - symbol: Sn # 64 coordinates: [ 0.262440320000000, 0.469272680000000, 0.030523390000000 ] mass: 118.710000 reduced_to: 64 - symbol: Sn # 65 coordinates: [ 0.762440320000000, 0.030727320000000, 0.969476610000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.553833070000000, 0.446623410000000, 0.216681730000000 ] mass: 118.710000 reduced_to: 66 - symbol: Sn # 67 coordinates: [ 0.053833070000000, 0.053376590000000, 0.783318270000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 68 coordinates: [ 0.946166930000000, 0.553376590000000, 0.716681730000000 ] mass: 118.710000 reduced_to: 68 - symbol: Sn # 69 coordinates: [ 0.446166930000000, 0.946623410000000, 0.283318270000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.446166930000000, 0.553376590000000, 0.783318270000000 ] mass: 118.710000 reduced_to: 70 - symbol: Sn # 71 coordinates: [ 0.946166930000000, 0.946623410000000, 0.216681730000000 ] mass: 118.710000 reduced_to: 71 - symbol: Sn # 72 coordinates: [ 0.053833070000000, 0.446623410000000, 0.283318270000000 ] mass: 118.710000 reduced_to: 72supercell: lattice: - [ 23.239043039999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.732974900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.414120779999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.372472565000000, 0.293537360000000, 0.754635720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.872472565000000, 0.293537360000000, 0.754635720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.122472565000000, 0.206462640000000, 0.245364280000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.622472565000000, 0.206462640000000, 0.245364280000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.377527435000000, 0.706462640000000, 0.254635720000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.877527435000000, 0.706462640000000, 0.254635720000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.127527435000000, 0.793537360000000, 0.745364280000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.627527435000000, 0.793537360000000, 0.745364280000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.127527435000000, 0.706462640000000, 0.245364280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.627527435000000, 0.706462640000000, 0.245364280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.377527435000000, 0.793537360000000, 0.754635720000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.877527435000000, 0.793537360000000, 0.754635720000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.122472565000000, 0.293537360000000, 0.745364280000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.622472565000000, 0.293537360000000, 0.745364280000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.372472565000000, 0.206462640000000, 0.254635720000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.872472565000000, 0.206462640000000, 0.254635720000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.000655705000000, 0.234523100000000, 0.505375720000000 ] mass: 22.989769 reduced_to: 17 - 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