# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d9b5007-afcb-49ad-b33d-9e6e409633b3/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 Na2LiAlP2 / Cmce (64) / materials id 9719](https://mdr.nims.go.jp/datasets/7ef2e9d0-6abb-450a-a96f-d8330c7a6acc) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"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, 3 ]primitive_cell: lattice: - [ 5.751120335000000, -6.774178555000000, 0.000000000000000 ] # a - [ 5.751120335000000, 6.774178555000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.750114980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.881216380000000, 0.881216380000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.118783620000000, 0.118783620000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.618783620000000, 0.618783620000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.381216380000000, 0.381216380000000, 0.000000000000000 ] mass: 6.941000 - symbol: Na # 5 coordinates: [ 0.568637640000000, 0.931362360000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.678202770000000, 0.321797230000000, 0.214212210000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.321797230000000, 0.678202770000000, 0.785787790000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.068637640000000, 0.431362360000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.931362360000000, 0.568637640000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.431362360000000, 0.068637640000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.821797230000000, 0.178202770000000, 0.714212210000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.178202770000000, 0.821797230000000, 0.285787790000000 ] mass: 22.989769 - symbol: Al # 13 coordinates: [ 0.870374870000000, 0.870374870000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.129625130000000, 0.129625130000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.370374870000000, 0.370374870000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.629625130000000, 0.629625130000000, 0.500000000000000 ] mass: 26.981539 - symbol: P # 17 coordinates: [ 0.104567540000000, 0.895432460000000, 0.784871540000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.604567540000000, 0.395432460000000, 0.715128460000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.895432460000000, 0.104567540000000, 0.215128460000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.395432460000000, 0.604567540000000, 0.284871540000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.351831460000000, 0.148168540000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.148168540000000, 0.351831460000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.648168540000000, 0.851831460000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.851831460000000, 0.648168540000000, 0.250000000000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.086939582355305, -0.073809687173207, 0.000000000000000 ] # a* - [ 0.086939582355305, 0.073809687173207, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173909565891846 ] # c*unit_cell: lattice: - [ 11.502240670000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.548357110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.750114980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.881216380000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.118783620000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.618783620000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.381216380000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.381216380000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.618783620000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.118783620000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.881216380000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.750000000000000, 0.181362360000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.821797230000000, 0.214212210000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.178202770000000, 0.785787790000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.181362360000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.818637640000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.818637640000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.678202770000000, 0.714212210000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.321797230000000, 0.285787790000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.681362360000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.321797230000000, 0.214212210000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.678202770000000, 0.785787790000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.681362360000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.318637640000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.318637640000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.178202770000000, 0.714212210000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 24 coordinates: [ 0.000000000000000, 0.821797230000000, 0.285787790000000 ] mass: 22.989769 reduced_to: 16 - symbol: Al # 25 coordinates: [ 0.870374870000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.129625130000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.370374870000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.629625130000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.370374870000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 30 coordinates: [ 0.629625130000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 31 coordinates: [ 0.870374870000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 32 coordinates: [ 0.129625130000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: P # 33 coordinates: [ 0.500000000000000, 0.395432460000000, 0.784871540000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.500000000000000, 0.895432460000000, 0.715128460000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.500000000000000, 0.604567540000000, 0.215128460000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.500000000000000, 0.104567540000000, 0.284871540000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.250000000000000, 0.898168540000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.250000000000000, 0.101831460000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.750000000000000, 0.101831460000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.750000000000000, 0.898168540000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.000000000000000, 0.895432460000000, 0.784871540000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 42 coordinates: [ 0.000000000000000, 0.395432460000000, 0.715128460000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 43 coordinates: [ 0.000000000000000, 0.104567540000000, 0.215128460000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 44 coordinates: [ 0.000000000000000, 0.604567540000000, 0.284871540000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 45 coordinates: [ 0.750000000000000, 0.398168540000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 46 coordinates: [ 0.750000000000000, 0.601831460000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 47 coordinates: [ 0.250000000000000, 0.601831460000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 48 coordinates: [ 0.250000000000000, 0.398168540000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 40supercell: lattice: - [ 11.502240670000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.548357110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.250344940000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.881216380000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.881216380000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.881216380000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.118783620000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.118783620000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.118783620000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.618783620000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.618783620000000, 0.000000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.618783620000000, 0.000000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.381216380000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.381216380000000, 0.000000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.381216380000000, 0.000000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.381216380000000, 0.500000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.381216380000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.381216380000000, 0.500000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.618783620000000, 0.500000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.618783620000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 18 coordinates: [ 0.618783620000000, 0.500000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 19 coordinates: [ 0.118783620000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.118783620000000, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 21 coordinates: [ 0.118783620000000, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 22 coordinates: [ 0.881216380000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.881216380000000, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 24 coordinates: [ 0.881216380000000, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Na # 25 coordinates: [ 0.750000000000000, 0.181362360000000, 0.083333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.181362360000000, 0.416666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.750000000000000, 0.181362360000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.821797230000000, 0.071404070000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.821797230000000, 0.404737403333333 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.821797230000000, 0.738070736666667 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 31 coordinates: [ 0.500000000000000, 0.178202770000000, 0.261929263333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.178202770000000, 0.595262596666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.500000000000000, 0.178202770000000, 0.928595930000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 34 coordinates: [ 0.250000000000000, 0.181362360000000, 0.083333333333333 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.250000000000000, 0.181362360000000, 0.416666666666667 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 36 coordinates: [ 0.250000000000000, 0.181362360000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 37 coordinates: [ 0.750000000000000, 0.818637640000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.750000000000000, 0.818637640000000, 0.583333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.750000000000000, 0.818637640000000, 0.916666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.250000000000000, 0.818637640000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 41 coordinates: [ 0.250000000000000, 0.818637640000000, 0.583333333333333 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 42 coordinates: [ 0.250000000000000, 0.818637640000000, 0.916666666666667 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 43 coordinates: [ 0.500000000000000, 0.678202770000000, 0.238070736666667 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.500000000000000, 0.678202770000000, 0.571404070000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 45 coordinates: [ 0.500000000000000, 0.678202770000000, 0.904737403333333 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 46 coordinates: [ 0.500000000000000, 0.321797230000000, 0.095262596666667 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 47 coordinates: [ 0.500000000000000, 0.321797230000000, 0.428595930000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 48 coordinates: [ 0.500000000000000, 0.321797230000000, 0.761929263333333 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 49 coordinates: [ 0.250000000000000, 0.681362360000000, 0.083333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 50 coordinates: [ 0.250000000000000, 0.681362360000000, 0.416666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 51 coordinates: [ 0.250000000000000, 0.681362360000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 52 coordinates: [ 0.000000000000000, 0.321797230000000, 0.071404070000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 53 coordinates: [ 0.000000000000000, 0.321797230000000, 0.404737403333333 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 54 coordinates: [ 0.000000000000000, 0.321797230000000, 0.738070736666667 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.678202770000000, 0.261929263333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 56 coordinates: [ 0.000000000000000, 0.678202770000000, 0.595262596666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 57 coordinates: [ 0.000000000000000, 0.678202770000000, 0.928595930000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 58 coordinates: [ 0.750000000000000, 0.681362360000000, 0.083333333333333 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 59 coordinates: [ 0.750000000000000, 0.681362360000000, 0.416666666666667 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 60 coordinates: [ 0.750000000000000, 0.681362360000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 61 coordinates: [ 0.250000000000000, 0.318637640000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 62 coordinates: [ 0.250000000000000, 0.318637640000000, 0.583333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 63 coordinates: [ 0.250000000000000, 0.318637640000000, 0.916666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 64 coordinates: [ 0.750000000000000, 0.318637640000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 65 coordinates: [ 0.750000000000000, 0.318637640000000, 0.583333333333333 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 66 coordinates: [ 0.750000000000000, 0.318637640000000, 0.916666666666667 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.178202770000000, 0.238070736666667 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 68 coordinates: [ 0.000000000000000, 0.178202770000000, 0.571404070000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.178202770000000, 0.904737403333333 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 70 coordinates: [ 0.000000000000000, 0.821797230000000, 0.095262596666667 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.821797230000000, 0.428595930000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 72 coordinates: [ 0.000000000000000, 0.821797230000000, 0.761929263333333 ] mass: 22.989769 reduced_to: 46 - symbol: Al # 73 coordinates: [ 0.870374870000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.870374870000000, 0.000000000000000, 0.333333333333333 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.870374870000000, 0.000000000000000, 0.666666666666667 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.129625130000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 76 - symbol: Al # 77 coordinates: [ 0.129625130000000, 0.000000000000000, 0.333333333333333 ] mass: 26.981539 reduced_to: 76 - symbol: Al # 78 coordinates: [ 0.129625130000000, 0.000000000000000, 0.666666666666667 ] mass: 26.981539 reduced_to: 76 - symbol: Al # 79 coordinates: [ 0.370374870000000, 0.000000000000000, 0.166666666666667 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 80 coordinates: [ 0.370374870000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 81 coordinates: [ 0.370374870000000, 0.000000000000000, 0.833333333333333 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 82 coordinates: [ 0.629625130000000, 0.000000000000000, 0.166666666666667 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 83 coordinates: [ 0.629625130000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 84 coordinates: [ 0.629625130000000, 0.000000000000000, 0.833333333333333 ] mass: 26.981539 reduced_to: 82 - 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