# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/29f4bb8f-1da8-460c-a77d-8468d6187cae/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 KLi2As / Pmmn (59) / materials id 28994](https://mdr.nims.go.jp/datasets/75e731f1-9cf0-406a-b3cb-c546e57a0817) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.426941489999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.603521750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.264111040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.196979540000000, 0.401975560000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.303020460000000, 0.598024440000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.696979540000000, 0.598024440000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.803020460000000, 0.401975560000000 ] mass: 6.941000 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.098799030000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.901200970000000 ] mass: 39.098300 - symbol: As # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.664265220000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.335734780000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.225889590422393, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151434346377371, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.159639571140169 ] # c*unit_cell: lattice: - [ 4.426941490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.603521750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.264111040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.196979540000000, 0.401975560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.303020460000000, 0.598024440000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.696979540000000, 0.598024440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.803020460000000, 0.401975560000000 ] mass: 6.941000 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.098799030000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.901200970000000 ] mass: 39.098300 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.664265220000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.335734780000000 ] mass: 74.921600 reduced_to: 8supercell: lattice: - [ 13.280824469999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.207043499999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.792333120000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.098489770000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.098489770000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.098489770000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.598489770000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.598489770000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.598489770000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.098489770000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.333333333333333, 0.098489770000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.666666666666667, 0.098489770000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.598489770000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.598489770000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.598489770000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.098489770000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.098489770000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.098489770000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.598489770000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.598489770000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.598489770000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.166666666666667, 0.151510230000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.151510230000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.833333333333333, 0.151510230000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.166666666666667, 0.651510230000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.651510230000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.833333333333333, 0.651510230000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.166666666666667, 0.151510230000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.151510230000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.833333333333333, 0.151510230000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.166666666666667, 0.651510230000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.500000000000000, 0.651510230000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.833333333333333, 0.651510230000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.166666666666667, 0.151510230000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.151510230000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.833333333333333, 0.151510230000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.166666666666667, 0.651510230000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.651510230000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.833333333333333, 0.651510230000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 37 coordinates: [ 0.166666666666667, 0.348489770000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.348489770000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.833333333333333, 0.348489770000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.166666666666667, 0.848489770000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.500000000000000, 0.848489770000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.833333333333333, 0.848489770000000, 0.199341480000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.166666666666667, 0.348489770000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.348489770000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.833333333333333, 0.348489770000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.166666666666667, 0.848489770000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.848489770000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.833333333333333, 0.848489770000000, 0.532674813333333 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 49 coordinates: [ 0.166666666666667, 0.348489770000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 50 coordinates: [ 0.500000000000000, 0.348489770000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 51 coordinates: [ 0.833333333333333, 0.348489770000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 52 coordinates: [ 0.166666666666667, 0.848489770000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 53 coordinates: [ 0.500000000000000, 0.848489770000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 54 coordinates: [ 0.833333333333333, 0.848489770000000, 0.866008146666667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 55 coordinates: [ 0.000000000000000, 0.401510230000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.333333333333333, 0.401510230000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 57 coordinates: [ 0.666666666666667, 0.401510230000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 58 coordinates: [ 0.000000000000000, 0.901510230000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 59 coordinates: [ 0.333333333333333, 0.901510230000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 60 coordinates: [ 0.666666666666667, 0.901510230000000, 0.133991853333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.401510230000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 62 coordinates: [ 0.333333333333333, 0.401510230000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 63 coordinates: [ 0.666666666666667, 0.401510230000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 64 coordinates: [ 0.000000000000000, 0.901510230000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 65 coordinates: [ 0.333333333333333, 0.901510230000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 66 coordinates: [ 0.666666666666667, 0.901510230000000, 0.467325186666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 67 coordinates: [ 0.000000000000000, 0.401510230000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 68 coordinates: [ 0.333333333333333, 0.401510230000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 69 coordinates: [ 0.666666666666667, 0.401510230000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 70 coordinates: [ 0.000000000000000, 0.901510230000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 71 coordinates: [ 0.333333333333333, 0.901510230000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 72 coordinates: [ 0.666666666666667, 0.901510230000000, 0.800658520000000 ] mass: 6.941000 reduced_to: 55 - symbol: K # 73 coordinates: [ 0.166666666666667, 0.250000000000000, 0.032933010000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.032933010000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.833333333333333, 0.250000000000000, 0.032933010000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.166666666666667, 0.750000000000000, 0.032933010000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.500000000000000, 0.750000000000000, 0.032933010000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.833333333333333, 0.750000000000000, 0.032933010000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.166666666666667, 0.250000000000000, 0.366266343333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.500000000000000, 0.250000000000000, 0.366266343333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 81 coordinates: [ 0.833333333333333, 0.250000000000000, 0.366266343333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 82 coordinates: [ 0.166666666666667, 0.750000000000000, 0.366266343333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 83 coordinates: [ 0.500000000000000, 0.750000000000000, 0.366266343333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 84 coordinates: [ 0.833333333333333, 0.750000000000000, 0.366266343333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 85 coordinates: [ 0.166666666666667, 0.250000000000000, 0.699599676666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.699599676666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 87 coordinates: [ 0.833333333333333, 0.250000000000000, 0.699599676666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 88 coordinates: [ 0.166666666666667, 0.750000000000000, 0.699599676666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 89 coordinates: [ 0.500000000000000, 0.750000000000000, 0.699599676666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 90 coordinates: [ 0.833333333333333, 0.750000000000000, 0.699599676666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.300400323333333 ] mass: 39.098300 reduced_to: 91 - symbol: K # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.300400323333333 ] mass: 39.098300 reduced_to: 91 - symbol: K # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.300400323333333 ] mass: 39.098300 reduced_to: 91 - symbol: K # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.300400323333333 ] mass: 39.098300 reduced_to: 91 - symbol: K # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.300400323333333 ] mass: 39.098300 reduced_to: 91 - symbol: K # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.300400323333333 ] mass: 39.098300 reduced_to: 91 - symbol: K # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.633733656666667 ] mass: 39.098300 reduced_to: 91 - symbol: K # 98 coordinates: [ 0.333333333333333, 0.000000000000000, 0.633733656666667 ] mass: 39.098300 reduced_to: 91 - symbol: K # 99 coordinates: [ 0.666666666666667, 0.000000000000000, 0.633733656666667 ] mass: 39.098300 reduced_to: 91 - symbol: K # 100 coordinates: [ 0.000000000000000, 0.500000000000000, 0.633733656666667 ] mass: 39.098300 reduced_to: 91 - symbol: K # 101 coordinates: [ 0.333333333333333, 0.500000000000000, 0.633733656666667 ] mass: 39.098300 reduced_to: 91 - symbol: K # 102 coordinates: [ 0.666666666666667, 0.500000000000000, 0.633733656666667 ] mass: 39.098300 reduced_to: 91 - symbol: K # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.967066990000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 104 coordinates: [ 0.333333333333333, 0.000000000000000, 0.967066990000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 105 coordinates: [ 0.666666666666667, 0.000000000000000, 0.967066990000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 106 coordinates: [ 0.000000000000000, 0.500000000000000, 0.967066990000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 107 coordinates: [ 0.333333333333333, 0.500000000000000, 0.967066990000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 108 coordinates: [ 0.666666666666667, 0.500000000000000, 0.967066990000000 ] mass: 39.098300 reduced_to: 91 - symbol: As # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.221421740000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 110 coordinates: [ 0.333333333333333, 0.250000000000000, 0.221421740000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 111 coordinates: [ 0.666666666666667, 0.250000000000000, 0.221421740000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 112 coordinates: [ 0.000000000000000, 0.750000000000000, 0.221421740000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 113 coordinates: [ 0.333333333333333, 0.750000000000000, 0.221421740000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 114 coordinates: [ 0.666666666666667, 0.750000000000000, 0.221421740000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 115 coordinates: [ 0.000000000000000, 0.250000000000000, 0.554755073333333 ] mass: 74.921600 reduced_to: 109 - symbol: As # 116 coordinates: [ 0.333333333333333, 0.250000000000000, 0.554755073333333 ] mass: 74.921600 reduced_to: 109 - symbol: As # 117 coordinates: [ 0.666666666666667, 0.250000000000000, 0.554755073333333 ] mass: 74.921600 reduced_to: 109 - symbol: As # 118 coordinates: [ 0.000000000000000, 0.750000000000000, 0.554755073333333 ] mass: 74.921600 reduced_to: 109 - symbol: As # 119 coordinates: [ 0.333333333333333, 0.750000000000000, 0.554755073333333 ] mass: 74.921600 reduced_to: 109 - symbol: As # 120 coordinates: [ 0.666666666666667, 0.750000000000000, 0.554755073333333 ] mass: 74.921600 reduced_to: 109 - symbol: As # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.888088406666667 ] mass: 74.921600 reduced_to: 109 - symbol: As # 122 coordinates: [ 0.333333333333333, 0.250000000000000, 0.888088406666667 ] mass: 74.921600 reduced_to: 109 - symbol: As # 123 coordinates: [ 0.666666666666667, 0.250000000000000, 0.888088406666667 ] mass: 74.921600 reduced_to: 109 - symbol: As # 124 coordinates: [ 0.000000000000000, 0.750000000000000, 0.888088406666667 ] mass: 74.921600 reduced_to: 109 - symbol: As # 125 coordinates: [ 0.333333333333333, 0.750000000000000, 0.888088406666667 ] mass: 74.921600 reduced_to: 109 - symbol: As # 126 coordinates: [ 0.666666666666667, 0.750000000000000, 0.888088406666667 ] mass: 74.921600 reduced_to: 109 - symbol: As # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.111911593333333 ] mass: 74.921600 reduced_to: 127 - symbol: As # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.111911593333333 ] mass: 74.921600 reduced_to: 127 - symbol: As # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.111911593333333 ] mass: 74.921600 reduced_to: 127 - symbol: As # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.111911593333333 ] mass: 74.921600 reduced_to: 127 - symbol: As # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.111911593333333 ] mass: 74.921600 reduced_to: 127 - symbol: As # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.111911593333333 ] mass: 74.921600 reduced_to: 127 - symbol: As # 133 coordinates: [ 0.166666666666667, 0.000000000000000, 0.445244926666667 ] mass: 74.921600 reduced_to: 127 - symbol: As # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.445244926666667 ] mass: 74.921600 reduced_to: 127 - symbol: As # 135 coordinates: [ 0.833333333333333, 0.000000000000000, 0.445244926666667 ] mass: 74.921600 reduced_to: 127 - symbol: As # 136 coordinates: [ 0.166666666666667, 0.500000000000000, 0.445244926666667 ] mass: 74.921600 reduced_to: 127 - symbol: As # 137 coordinates: [ 0.500000000000000, 0.500000000000000, 0.445244926666667 ] mass: 74.921600 reduced_to: 127 - symbol: As # 138 coordinates: [ 0.833333333333333, 0.500000000000000, 0.445244926666667 ] mass: 74.921600 reduced_to: 127 - symbol: As # 139 coordinates: [ 0.166666666666667, 0.000000000000000, 0.778578260000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 140 coordinates: [ 0.500000000000000, 0.000000000000000, 0.778578260000000 ] mass: 74.921600 reduced_to: 127 - 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