# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/491ccff4-0500-471e-8c0c-f529921e9f82/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 Na3AlAs2 / Ibam (72) / materials id 8543](https://mdr.nims.go.jp/datasets/276b7995-782d-44df-8461-f8ca5d97964b) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -3.410397195000000, 6.795647425000000, 3.069523315000000 ] # a - [ 3.410397195000000, -6.795647425000000, 3.069523315000000 ] # b - [ 3.410397195000000, 6.795647425000000, -3.069523315000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.812693360000000, 0.803120860000000, 0.615814220000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.187306640000000, 0.196879140000000, 0.384185780000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.687306640000000, 0.303120860000000, 0.990427500000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.312693360000000, 0.696879140000000, 0.009572500000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: As # 9 coordinates: [ 0.395108260000000, 0.297498820000000, 0.692607080000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.604891740000000, 0.702501180000000, 0.307392920000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.104891740000000, 0.797498820000000, 0.902390560000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.895108260000000, 0.202501180000000, 0.097609440000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.073576506950697, 0.162891742035848 ] # a* - [ 0.146610488870051, 0.000000000000000, 0.162891742035848 ] # b* - [ 0.146610488870051, 0.073576506950697, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.820794390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.591294850000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.139046630000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.303120860000000, 0.312693360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.196879140000000, 0.187306640000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.803120860000000, 0.187306640000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.696879140000000, 0.312693360000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.803120860000000, 0.812693360000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.696879140000000, 0.687306640000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.303120860000000, 0.687306640000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.196879140000000, 0.812693360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: As # 17 coordinates: [ 0.297498820000000, 0.395108260000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.202501180000000, 0.104891740000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.797498820000000, 0.104891740000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.702501180000000, 0.395108260000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.797498820000000, 0.895108260000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 22 coordinates: [ 0.702501180000000, 0.604891740000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 23 coordinates: [ 0.297498820000000, 0.604891740000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 24 coordinates: [ 0.202501180000000, 0.895108260000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 20supercell: lattice: - [ 13.641588779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.591294850000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.417139890000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.151560430000000, 0.312693360000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.651560430000000, 0.312693360000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.151560430000000, 0.312693360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.651560430000000, 0.312693360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.151560430000000, 0.312693360000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.651560430000000, 0.312693360000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.098439570000000, 0.187306640000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.598439570000000, 0.187306640000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.098439570000000, 0.187306640000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.598439570000000, 0.187306640000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.098439570000000, 0.187306640000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 12 coordinates: [ 0.598439570000000, 0.187306640000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 13 coordinates: [ 0.401560430000000, 0.187306640000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.901560430000000, 0.187306640000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.401560430000000, 0.187306640000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.901560430000000, 0.187306640000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.401560430000000, 0.187306640000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 18 coordinates: [ 0.901560430000000, 0.187306640000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 19 coordinates: [ 0.348439570000000, 0.312693360000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.848439570000000, 0.312693360000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.348439570000000, 0.312693360000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.848439570000000, 0.312693360000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.348439570000000, 0.312693360000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.848439570000000, 0.312693360000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.083333333333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.083333333333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.416666666666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.416666666666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 35 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 37 coordinates: [ 0.401560430000000, 0.812693360000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 38 coordinates: [ 0.901560430000000, 0.812693360000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 39 coordinates: [ 0.401560430000000, 0.812693360000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 40 coordinates: [ 0.901560430000000, 0.812693360000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 41 coordinates: [ 0.401560430000000, 0.812693360000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 42 coordinates: [ 0.901560430000000, 0.812693360000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 43 coordinates: [ 0.348439570000000, 0.687306640000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 44 coordinates: [ 0.848439570000000, 0.687306640000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 45 coordinates: [ 0.348439570000000, 0.687306640000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 46 coordinates: [ 0.848439570000000, 0.687306640000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 47 coordinates: [ 0.348439570000000, 0.687306640000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 48 coordinates: [ 0.848439570000000, 0.687306640000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 49 coordinates: [ 0.151560430000000, 0.687306640000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 50 coordinates: [ 0.651560430000000, 0.687306640000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 51 coordinates: [ 0.151560430000000, 0.687306640000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 52 coordinates: [ 0.651560430000000, 0.687306640000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 53 coordinates: [ 0.151560430000000, 0.687306640000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 54 coordinates: [ 0.651560430000000, 0.687306640000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 55 coordinates: [ 0.098439570000000, 0.812693360000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 56 coordinates: [ 0.598439570000000, 0.812693360000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 57 coordinates: [ 0.098439570000000, 0.812693360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 58 coordinates: [ 0.598439570000000, 0.812693360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 59 coordinates: [ 0.098439570000000, 0.812693360000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 60 coordinates: [ 0.598439570000000, 0.812693360000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 63 coordinates: [ 0.250000000000000, 0.000000000000000, 0.583333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 64 coordinates: [ 0.750000000000000, 0.000000000000000, 0.583333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.916666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.916666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583333333333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583333333333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916666666666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916666666666667 ] mass: 22.989769 reduced_to: 31 - symbol: Al # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083333333333333 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083333333333333 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416666666666667 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416666666666667 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583333333333333 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583333333333333 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 83 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916666666666667 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 84 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916666666666667 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 85 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 86 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.583333333333333 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.583333333333333 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 89 coordinates: [ 0.250000000000000, 0.500000000000000, 0.916666666666667 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 90 coordinates: [ 0.750000000000000, 0.500000000000000, 0.916666666666667 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.083333333333333 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.083333333333333 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 93 coordinates: [ 0.250000000000000, 0.500000000000000, 0.416666666666667 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 94 coordinates: [ 0.750000000000000, 0.500000000000000, 0.416666666666667 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 79 - symbol: As # 97 coordinates: [ 0.148749410000000, 0.395108260000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.648749410000000, 0.395108260000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.148749410000000, 0.395108260000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.648749410000000, 0.395108260000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.148749410000000, 0.395108260000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 97 - symbol: As # 102 coordinates: [ 0.648749410000000, 0.395108260000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 97 - symbol: As # 103 coordinates: [ 0.101250590000000, 0.104891740000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 103 - symbol: As # 104 coordinates: [ 0.601250590000000, 0.104891740000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 103 - symbol: As # 105 coordinates: [ 0.101250590000000, 0.104891740000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 106 coordinates: [ 0.601250590000000, 0.104891740000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 107 coordinates: [ 0.101250590000000, 0.104891740000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 103 - symbol: As # 108 coordinates: [ 0.601250590000000, 0.104891740000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 103 - symbol: As # 109 coordinates: [ 0.398749410000000, 0.104891740000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 110 coordinates: [ 0.898749410000000, 0.104891740000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 111 coordinates: [ 0.398749410000000, 0.104891740000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 109 - symbol: As # 112 coordinates: [ 0.898749410000000, 0.104891740000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 109 - symbol: As # 113 coordinates: [ 0.398749410000000, 0.104891740000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 109 - symbol: As # 114 coordinates: [ 0.898749410000000, 0.104891740000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 109 - symbol: As # 115 coordinates: [ 0.351250590000000, 0.395108260000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 115 - symbol: As # 116 coordinates: [ 0.851250590000000, 0.395108260000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 115 - symbol: As # 117 coordinates: [ 0.351250590000000, 0.395108260000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 115 - symbol: As # 118 coordinates: [ 0.851250590000000, 0.395108260000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 115 - symbol: As # 119 coordinates: [ 0.351250590000000, 0.395108260000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 115 - 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