# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3717f79d-4a30-4989-a3c2-f49fa29d4343/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 Na3AlSe3 / P2_1/c (14) / materials id 9682](https://mdr.nims.go.jp/datasets/7c82da9f-4f18-4640-843f-95f74274b864) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.435108710000000, 0.000000000000000, 0.022577900000000 ] # a - [ 0.000000000000000, 7.170987130000000, 0.000000000000000 ] # b - [ -7.359032300000000, 0.000000000000000, 13.118498680000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.440442840000000, 0.474915290000000, 0.215281410000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.559557160000000, 0.974915290000000, 0.284718590000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.559557160000000, 0.525084710000000, 0.784718590000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.440442840000000, 0.025084710000000, 0.715281410000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.228260600000000, 0.505406370000000, 0.389581860000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.771739400000000, 0.005406370000000, 0.110418140000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.771739400000000, 0.494593630000000, 0.610418140000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.228260600000000, 0.994593630000000, 0.889581860000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.811719180000000, 0.505914390000000, 0.099726730000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.188280820000000, 0.005914390000000, 0.400273270000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.188280820000000, 0.494085610000000, 0.900273270000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.811719180000000, 0.994085610000000, 0.599726730000000 ] mass: 22.989769 - symbol: Al # 13 coordinates: [ 0.162914170000000, 0.860330530000000, 0.080518270000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.837085830000000, 0.360330530000000, 0.419481730000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.837085830000000, 0.139669470000000, 0.919481730000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.162914170000000, 0.639669470000000, 0.580518270000000 ] mass: 26.981539 - symbol: Se # 17 coordinates: [ 0.845456470000000, 0.701032210000000, 0.427687070000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.154543530000000, 0.201032210000000, 0.072312930000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.154543530000000, 0.298967790000000, 0.572312930000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.845456470000000, 0.798967790000000, 0.927687070000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.844875770000000, 0.262843120000000, 0.271828330000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.155124230000000, 0.762843120000000, 0.228171670000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.155124230000000, 0.737156880000000, 0.728171670000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.844875770000000, 0.237156880000000, 0.771828330000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.450587270000000, 0.743761230000000, 0.072664530000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.549412730000000, 0.243761230000000, 0.427335470000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.549412730000000, 0.256238770000000, 0.927335470000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.450587270000000, 0.756238770000000, 0.572664530000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.134268303589772, 0.000000000000000, 0.075319959020138 ] # a* - [ 0.000000000000000, 0.139450815051177, 0.000000000000000 ] # b* - [ -0.000231085614716, 0.000000000000000, 0.076098603799779 ] # c*unit_cell: lattice: - [ 7.435108710000000, 0.000000000000000, 0.022577900000000 ] # a - [ 0.000000000000000, 7.170987130000000, 0.000000000000000 ] # b - [ -7.359032300000000, 0.000000000000000, 13.118498680000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.440442840000000, 0.474915290000000, 0.215281410000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.559557160000000, 0.974915290000000, 0.284718590000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.559557160000000, 0.525084710000000, 0.784718590000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.440442840000000, 0.025084710000000, 0.715281410000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.228260600000000, 0.505406370000000, 0.389581860000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.771739400000000, 0.005406370000000, 0.110418140000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.771739400000000, 0.494593630000000, 0.610418140000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.228260600000000, 0.994593630000000, 0.889581860000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.811719180000000, 0.505914390000000, 0.099726730000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.188280820000000, 0.005914390000000, 0.400273270000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.188280820000000, 0.494085610000000, 0.900273270000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.811719180000000, 0.994085610000000, 0.599726730000000 ] mass: 22.989769 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.162914170000000, 0.860330530000000, 0.080518270000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.837085830000000, 0.360330530000000, 0.419481730000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.837085830000000, 0.139669470000000, 0.919481730000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.162914170000000, 0.639669470000000, 0.580518270000000 ] mass: 26.981539 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.845456470000000, 0.701032210000000, 0.427687070000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.154543530000000, 0.201032210000000, 0.072312930000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.154543530000000, 0.298967790000000, 0.572312930000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.845456470000000, 0.798967790000000, 0.927687070000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.844875770000000, 0.262843120000000, 0.271828330000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.155124230000000, 0.762843120000000, 0.228171670000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.155124230000000, 0.737156880000000, 0.728171670000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.844875770000000, 0.237156880000000, 0.771828330000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.450587270000000, 0.743761230000000, 0.072664530000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.549412730000000, 0.243761230000000, 0.427335470000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.549412730000000, 0.256238770000000, 0.927335470000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.450587270000000, 0.756238770000000, 0.572664530000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 14.870217419999999, 0.000000000000000, 0.045155800000000 ] # a - [ 0.000000000000000, 14.341974260000001, 0.000000000000000 ] # b - [ -7.359032300000000, 0.000000000000000, 13.118498680000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.220221420000000, 0.237457645000000, 0.215281410000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.720221420000000, 0.237457645000000, 0.215281410000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.220221420000000, 0.737457645000000, 0.215281410000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.720221420000000, 0.737457645000000, 0.215281410000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.279778580000000, 0.487457645000000, 0.284718590000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.779778580000000, 0.487457645000000, 0.284718590000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.279778580000000, 0.987457645000000, 0.284718590000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.779778580000000, 0.987457645000000, 0.284718590000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.279778580000000, 0.262542355000000, 0.784718590000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.779778580000000, 0.262542355000000, 0.784718590000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.279778580000000, 0.762542355000000, 0.784718590000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.779778580000000, 0.762542355000000, 0.784718590000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.220221420000000, 0.012542355000000, 0.715281410000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.720221420000000, 0.012542355000000, 0.715281410000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.220221420000000, 0.512542355000000, 0.715281410000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.720221420000000, 0.512542355000000, 0.715281410000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.114130300000000, 0.252703185000000, 0.389581860000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.614130300000000, 0.252703185000000, 0.389581860000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.114130300000000, 0.752703185000000, 0.389581860000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.614130300000000, 0.752703185000000, 0.389581860000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.385869700000000, 0.002703185000000, 0.110418140000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.885869700000000, 0.002703185000000, 0.110418140000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.385869700000000, 0.502703185000000, 0.110418140000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.885869700000000, 0.502703185000000, 0.110418140000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.385869700000000, 0.247296815000000, 0.610418140000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.885869700000000, 0.247296815000000, 0.610418140000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.385869700000000, 0.747296815000000, 0.610418140000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.885869700000000, 0.747296815000000, 0.610418140000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.114130300000000, 0.497296815000000, 0.889581860000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.614130300000000, 0.497296815000000, 0.889581860000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.114130300000000, 0.997296815000000, 0.889581860000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.614130300000000, 0.997296815000000, 0.889581860000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.405859590000000, 0.252957195000000, 0.099726730000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.905859590000000, 0.252957195000000, 0.099726730000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.405859590000000, 0.752957195000000, 0.099726730000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.905859590000000, 0.752957195000000, 0.099726730000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.094140410000000, 0.002957195000000, 0.400273270000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.594140410000000, 0.002957195000000, 0.400273270000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.094140410000000, 0.502957195000000, 0.400273270000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.594140410000000, 0.502957195000000, 0.400273270000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.094140410000000, 0.247042805000000, 0.900273270000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.594140410000000, 0.247042805000000, 0.900273270000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.094140410000000, 0.747042805000000, 0.900273270000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.594140410000000, 0.747042805000000, 0.900273270000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.405859590000000, 0.497042805000000, 0.599726730000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.905859590000000, 0.497042805000000, 0.599726730000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.405859590000000, 0.997042805000000, 0.599726730000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.905859590000000, 0.997042805000000, 0.599726730000000 ] mass: 22.989769 reduced_to: 45 - symbol: Al # 49 coordinates: [ 0.081457085000000, 0.430165265000000, 0.080518270000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.581457085000000, 0.430165265000000, 0.080518270000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.081457085000000, 0.930165265000000, 0.080518270000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.581457085000000, 0.930165265000000, 0.080518270000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.418542915000000, 0.180165265000000, 0.419481730000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 54 coordinates: [ 0.918542915000000, 0.180165265000000, 0.419481730000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 55 coordinates: [ 0.418542915000000, 0.680165265000000, 0.419481730000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 56 coordinates: [ 0.918542915000000, 0.680165265000000, 0.419481730000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 57 coordinates: [ 0.418542915000000, 0.069834735000000, 0.919481730000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 58 coordinates: [ 0.918542915000000, 0.069834735000000, 0.919481730000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 59 coordinates: [ 0.418542915000000, 0.569834735000000, 0.919481730000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 60 coordinates: [ 0.918542915000000, 0.569834735000000, 0.919481730000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 61 coordinates: [ 0.081457085000000, 0.319834735000000, 0.580518270000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 62 coordinates: [ 0.581457085000000, 0.319834735000000, 0.580518270000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 63 coordinates: [ 0.081457085000000, 0.819834735000000, 0.580518270000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 64 coordinates: [ 0.581457085000000, 0.819834735000000, 0.580518270000000 ] mass: 26.981539 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.422728235000000, 0.350516105000000, 0.427687070000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.922728235000000, 0.350516105000000, 0.427687070000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.422728235000000, 0.850516105000000, 0.427687070000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.922728235000000, 0.850516105000000, 0.427687070000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.077271765000000, 0.100516105000000, 0.072312930000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.577271765000000, 0.100516105000000, 0.072312930000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.077271765000000, 0.600516105000000, 0.072312930000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.577271765000000, 0.600516105000000, 0.072312930000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.077271765000000, 0.149483895000000, 0.572312930000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.577271765000000, 0.149483895000000, 0.572312930000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.077271765000000, 0.649483895000000, 0.572312930000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.577271765000000, 0.649483895000000, 0.572312930000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.422728235000000, 0.399483895000000, 0.927687070000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.922728235000000, 0.399483895000000, 0.927687070000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.422728235000000, 0.899483895000000, 0.927687070000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.922728235000000, 0.899483895000000, 0.927687070000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.422437885000000, 0.131421560000000, 0.271828330000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.922437885000000, 0.131421560000000, 0.271828330000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.422437885000000, 0.631421560000000, 0.271828330000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.922437885000000, 0.631421560000000, 0.271828330000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.077562115000000, 0.381421560000000, 0.228171670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.577562115000000, 0.381421560000000, 0.228171670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.077562115000000, 0.881421560000000, 0.228171670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.577562115000000, 0.881421560000000, 0.228171670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.077562115000000, 0.368578440000000, 0.728171670000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.577562115000000, 0.368578440000000, 0.728171670000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.077562115000000, 0.868578440000000, 0.728171670000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.577562115000000, 0.868578440000000, 0.728171670000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.422437885000000, 0.118578440000000, 0.771828330000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.922437885000000, 0.118578440000000, 0.771828330000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.422437885000000, 0.618578440000000, 0.771828330000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.922437885000000, 0.618578440000000, 0.771828330000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.225293635000000, 0.371880615000000, 0.072664530000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.725293635000000, 0.371880615000000, 0.072664530000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.225293635000000, 0.871880615000000, 0.072664530000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.725293635000000, 0.871880615000000, 0.072664530000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.274706365000000, 0.121880615000000, 0.427335470000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.774706365000000, 0.121880615000000, 0.427335470000000 ] mass: 78.960000 reduced_to: 101 - 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