# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/20c06c66-fade-4339-bc2e-bcf8112e3ecb/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 Na3YCl6 / R-3 (148) / materials id 675104](https://mdr.nims.go.jp/datasets/509ab991-75b6-4c24-b453-a202bc29492c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.510208110000003, 2.026619503333331, 6.164144303333328 ] # a - [ -3.510208029999996, 2.026619643333331, 6.164144303333328 ] # b - [ -0.000000079999996, -4.053239146666669, 6.164144303333328 ] # c points: - symbol: Na # 1 coordinates: [ 0.801149470000000, 0.801149460000000, 0.801149470000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.198850530000000, 0.198850530000001, 0.198850530000000 ] mass: 22.989769 - symbol: Y # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 - symbol: Cl # 5 coordinates: [ 0.221175190000000, 0.629502250000001, 0.890920760000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.890920760000000, 0.221175190000001, 0.629502250000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.629502250000000, 0.890920760000001, 0.221175190000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.370497750000000, 0.109079230000000, 0.778824810000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.109079230000000, 0.778824810000000, 0.370497750000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.778824810000000, 0.370497750000000, 0.109079230000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.142441700259869, 0.082238750262769, 0.054076172933375 ] # a* - [ -0.142441696979885, 0.082238755885598, 0.054076172933375 ] # b* - [ -0.000000003279984, -0.164477506148366, 0.054076172933375 ] # c*unit_cell: lattice: - [ 7.020416140000000, -0.000000140000000, 0.000000000000000 ] # a - [ -3.510207950000000, 6.079858790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.492432910000002 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.134482800000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.198850530000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.467816140000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.532183860000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.801149470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.865517200000000 ] mass: 22.989769 reduced_to: 3 - symbol: Y # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 10 - symbol: Cl # 13 coordinates: [ 0.973975790000000, 0.356278640000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.643721360000000, 0.617697150000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.382302850000000, 0.026024210000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.284363820000000, 0.307309120000000, 0.086133930000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.022945300000000, 0.715636180000000, 0.086133930000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.692690880000000, 0.977054700000000, 0.086133930000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.640642460000000, 0.689611970000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 20 coordinates: [ 0.310388030000000, 0.951030490000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.048969510000000, 0.359357540000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 22 coordinates: [ 0.951030490000000, 0.640642460000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 23 coordinates: [ 0.689611970000000, 0.048969510000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.359357540000000, 0.310388030000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.307309120000000, 0.022945300000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 26 coordinates: [ 0.977054700000000, 0.284363820000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 27 coordinates: [ 0.715636180000000, 0.692690880000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 28 coordinates: [ 0.617697150000000, 0.973975790000000, 0.752800600000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 29 coordinates: [ 0.356278640000000, 0.382302850000000, 0.752800600000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.026024210000000, 0.643721360000000, 0.752800600000000 ] mass: 35.453000 reduced_to: 18supercell: lattice: - [ 14.040832280000000, -0.000000280000000, 0.000000000000000 ] # a - [ -7.020415900000000, 12.159717580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.492432910000002 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.134482800000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.134482800000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.134482800000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.134482800000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.198850530000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.198850530000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.198850530000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.198850530000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.467816140000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.467816140000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.467816140000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.467816140000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.532183860000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.532183860000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.532183860000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.532183860000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.801149470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.801149470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.801149470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.801149470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.865517200000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.865517200000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.865517200000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.865517200000000 ] mass: 22.989769 reduced_to: 9 - symbol: Y # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 37 - symbol: Cl # 49 coordinates: [ 0.486987895000000, 0.178139320000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.986987895000000, 0.178139320000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.486987895000000, 0.678139320000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.986987895000000, 0.678139320000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.321860680000000, 0.308848575000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.821860680000000, 0.308848575000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.321860680000000, 0.808848575000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.821860680000000, 0.808848575000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.191151425000000, 0.013012105000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.691151425000000, 0.013012105000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.191151425000000, 0.513012105000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.691151425000000, 0.513012105000000, 0.247199400000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.142181910000000, 0.153654560000000, 0.086133930000000 ] mass: 35.453000 reduced_to: 61 - 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symbol: Cl # 71 coordinates: [ 0.346345440000000, 0.988527350000000, 0.086133930000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.846345440000000, 0.988527350000000, 0.086133930000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.320321230000000, 0.344805985000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 74 coordinates: [ 0.820321230000000, 0.344805985000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 75 coordinates: [ 0.320321230000000, 0.844805985000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 76 coordinates: [ 0.820321230000000, 0.844805985000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 77 coordinates: [ 0.155194015000000, 0.475515245000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 78 coordinates: [ 0.655194015000000, 0.475515245000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 79 coordinates: [ 0.155194015000000, 0.975515245000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 80 coordinates: [ 0.655194015000000, 0.975515245000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 81 coordinates: [ 0.024484755000000, 0.179678770000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 82 coordinates: [ 0.524484755000000, 0.179678770000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 83 coordinates: [ 0.024484755000000, 0.679678770000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 84 coordinates: [ 0.524484755000000, 0.679678770000000, 0.580532730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 85 coordinates: [ 0.475515245000000, 0.320321230000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 86 coordinates: [ 0.975515245000000, 0.320321230000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 87 coordinates: [ 0.475515245000000, 0.820321230000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 88 coordinates: [ 0.975515245000000, 0.820321230000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 89 coordinates: [ 0.344805985000000, 0.024484755000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 90 coordinates: [ 0.844805985000000, 0.024484755000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 91 coordinates: [ 0.344805985000000, 0.524484755000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 92 coordinates: [ 0.844805985000000, 0.524484755000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 93 coordinates: [ 0.179678770000000, 0.155194015000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 94 coordinates: [ 0.679678770000000, 0.155194015000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 95 coordinates: [ 0.179678770000000, 0.655194015000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 96 coordinates: [ 0.679678770000000, 0.655194015000000, 0.419467270000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 97 coordinates: [ 0.153654560000000, 0.011472650000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 98 coordinates: [ 0.653654560000000, 0.011472650000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 99 coordinates: [ 0.153654560000000, 0.511472650000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 100 coordinates: [ 0.653654560000000, 0.511472650000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 101 coordinates: [ 0.488527350000000, 0.142181910000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 102 coordinates: [ 0.988527350000000, 0.142181910000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 103 coordinates: [ 0.488527350000000, 0.642181910000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 104 coordinates: [ 0.988527350000000, 0.642181910000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 105 coordinates: [ 0.357818090000000, 0.346345440000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 106 coordinates: [ 0.857818090000000, 0.346345440000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 107 coordinates: [ 0.357818090000000, 0.846345440000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 108 coordinates: [ 0.857818090000000, 0.846345440000000, 0.913866070000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 109 coordinates: [ 0.308848575000000, 0.486987895000000, 0.752800600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 110 coordinates: [ 0.808848575000000, 0.486987895000000, 0.752800600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 111 coordinates: [ 0.308848575000000, 0.986987895000000, 0.752800600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 112 coordinates: [ 0.808848575000000, 0.986987895000000, 0.752800600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 113 coordinates: [ 0.178139320000000, 0.191151425000000, 0.752800600000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 114 coordinates: [ 0.678139320000000, 0.191151425000000, 0.752800600000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 115 coordinates: [ 0.178139320000000, 0.691151425000000, 0.752800600000000 ] mass: 35.453000 reduced_to: 65 - 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