# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/73fbe1b0-92e7-4c70-90e8-0ae72f51e087/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 SiAs / C2/m (12) / materials id 1863](https://mdr.nims.go.jp/datasets/e06cf951-440d-4e2b-a7e1-740aa9f486ed) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.900137520000000, -1.842584930000000, 0.339093415000000 ] # a - [ 7.900137520000000, 1.842584930000000, 0.339093415000000 ] # b - [ -3.102513650000000, 0.000000000000000, 9.071168170000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.869430450000000, 0.869430450000000, 0.584513730000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.130569550000000, 0.130569550000000, 0.415486270000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.760798520000000, 0.760798520000000, 0.706070310000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.239201480000000, 0.239201480000000, 0.293929690000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.432685050000000, 0.432685050000000, 0.908967550000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.567314950000000, 0.567314950000000, 0.091032450000000 ] mass: 28.085500 - symbol: As # 7 coordinates: [ 0.846789150000000, 0.846789150000000, 0.952860070000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.153210850000000, 0.153210850000000, 0.047139930000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.838786870000000, 0.838786870000000, 0.327408930000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.161213130000000, 0.161213130000000, 0.672591070000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.464869070000000, 0.464869070000000, 0.677894080000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.535130930000000, 0.535130930000000, 0.322105920000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.062374362616457, -0.271357912386703, 0.021333229392395 ] # a* - [ 0.062374362616457, 0.271357912386703, 0.021333229392395 ] # b* - [ -0.004663288174507, -0.000000000000000, 0.108644450892669 ] # c*unit_cell: lattice: - [ 15.800275040000001, 0.000000000000000, 0.678186830000000 ] # a - [ 0.000000000000000, 3.685169860000000, 0.000000000000000 ] # b - [ -3.102513650000000, 0.000000000000000, 9.071168170000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.369430450000000, 0.500000000000000, 0.584513730000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.130569550000000, 0.000000000000000, 0.415486270000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.260798520000000, 0.500000000000000, 0.706070310000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.239201480000000, 0.000000000000000, 0.293929690000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.432685050000000, 0.000000000000000, 0.908967550000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.067314950000000, 0.500000000000000, 0.091032450000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.869430450000000, 0.000000000000000, 0.584513730000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.630569550000000, 0.500000000000000, 0.415486270000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 9 coordinates: [ 0.760798520000000, 0.000000000000000, 0.706070310000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 10 coordinates: [ 0.739201480000000, 0.500000000000000, 0.293929690000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 11 coordinates: [ 0.932685050000000, 0.500000000000000, 0.908967550000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 12 coordinates: [ 0.567314950000000, 0.000000000000000, 0.091032450000000 ] mass: 28.085500 reduced_to: 6 - symbol: As # 13 coordinates: [ 0.346789150000000, 0.500000000000000, 0.952860070000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.153210850000000, 0.000000000000000, 0.047139930000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.338786870000000, 0.500000000000000, 0.327408930000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.161213130000000, 0.000000000000000, 0.672591070000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.464869070000000, 0.000000000000000, 0.677894080000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.035130930000000, 0.500000000000000, 0.322105920000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.846789150000000, 0.000000000000000, 0.952860070000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 20 coordinates: [ 0.653210850000000, 0.500000000000000, 0.047139930000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 21 coordinates: [ 0.838786870000000, 0.000000000000000, 0.327408930000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 22 coordinates: [ 0.661213130000000, 0.500000000000000, 0.672591070000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 23 coordinates: [ 0.964869070000000, 0.500000000000000, 0.677894080000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 24 coordinates: [ 0.535130930000000, 0.000000000000000, 0.322105920000000 ] mass: 74.921600 reduced_to: 18supercell: lattice: - [ 15.800275040000001, 0.000000000000000, 0.678186830000000 ] # a - [ 0.000000000000000, 11.055509579999999, 0.000000000000000 ] # b - [ -6.205027300000000, 0.000000000000000, 18.142336340000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.369430450000000, 0.166666666666667, 0.292256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.369430450000000, 0.500000000000000, 0.292256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.369430450000000, 0.833333333333333, 0.292256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.369430450000000, 0.166666666666667, 0.792256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.369430450000000, 0.500000000000000, 0.792256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.369430450000000, 0.833333333333333, 0.792256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.130569550000000, 0.000000000000000, 0.207743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.130569550000000, 0.333333333333333, 0.207743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.130569550000000, 0.666666666666667, 0.207743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 10 coordinates: [ 0.130569550000000, 0.000000000000000, 0.707743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 11 coordinates: [ 0.130569550000000, 0.333333333333333, 0.707743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 12 coordinates: [ 0.130569550000000, 0.666666666666667, 0.707743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 13 coordinates: [ 0.260798520000000, 0.166666666666667, 0.353035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.260798520000000, 0.500000000000000, 0.353035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.260798520000000, 0.833333333333333, 0.353035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.260798520000000, 0.166666666666667, 0.853035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.260798520000000, 0.500000000000000, 0.853035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 18 coordinates: [ 0.260798520000000, 0.833333333333333, 0.853035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 19 coordinates: [ 0.239201480000000, 0.000000000000000, 0.146964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.239201480000000, 0.333333333333333, 0.146964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.239201480000000, 0.666666666666667, 0.146964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 22 coordinates: [ 0.239201480000000, 0.000000000000000, 0.646964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 23 coordinates: [ 0.239201480000000, 0.333333333333333, 0.646964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.239201480000000, 0.666666666666667, 0.646964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 25 coordinates: [ 0.432685050000000, 0.000000000000000, 0.454483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.432685050000000, 0.333333333333333, 0.454483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.432685050000000, 0.666666666666667, 0.454483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.432685050000000, 0.000000000000000, 0.954483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.432685050000000, 0.333333333333333, 0.954483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.432685050000000, 0.666666666666667, 0.954483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.067314950000000, 0.166666666666667, 0.045516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.067314950000000, 0.500000000000000, 0.045516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.067314950000000, 0.833333333333333, 0.045516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 34 coordinates: [ 0.067314950000000, 0.166666666666667, 0.545516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 35 coordinates: [ 0.067314950000000, 0.500000000000000, 0.545516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 36 coordinates: [ 0.067314950000000, 0.833333333333333, 0.545516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 37 coordinates: [ 0.869430450000000, 0.000000000000000, 0.292256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 38 coordinates: [ 0.869430450000000, 0.333333333333333, 0.292256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 39 coordinates: [ 0.869430450000000, 0.666666666666667, 0.292256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 40 coordinates: [ 0.869430450000000, 0.000000000000000, 0.792256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 41 coordinates: [ 0.869430450000000, 0.333333333333333, 0.792256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 42 coordinates: [ 0.869430450000000, 0.666666666666667, 0.792256865000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 43 coordinates: [ 0.630569550000000, 0.166666666666667, 0.207743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 44 coordinates: [ 0.630569550000000, 0.500000000000000, 0.207743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 45 coordinates: [ 0.630569550000000, 0.833333333333333, 0.207743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 46 coordinates: [ 0.630569550000000, 0.166666666666667, 0.707743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 47 coordinates: [ 0.630569550000000, 0.500000000000000, 0.707743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 48 coordinates: [ 0.630569550000000, 0.833333333333333, 0.707743135000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 49 coordinates: [ 0.760798520000000, 0.000000000000000, 0.353035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 50 coordinates: [ 0.760798520000000, 0.333333333333333, 0.353035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 51 coordinates: [ 0.760798520000000, 0.666666666666667, 0.353035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 52 coordinates: [ 0.760798520000000, 0.000000000000000, 0.853035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 53 coordinates: [ 0.760798520000000, 0.333333333333333, 0.853035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 54 coordinates: [ 0.760798520000000, 0.666666666666667, 0.853035155000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 55 coordinates: [ 0.739201480000000, 0.166666666666667, 0.146964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 56 coordinates: [ 0.739201480000000, 0.500000000000000, 0.146964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 57 coordinates: [ 0.739201480000000, 0.833333333333333, 0.146964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 58 coordinates: [ 0.739201480000000, 0.166666666666667, 0.646964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 59 coordinates: [ 0.739201480000000, 0.500000000000000, 0.646964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 60 coordinates: [ 0.739201480000000, 0.833333333333333, 0.646964845000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 61 coordinates: [ 0.932685050000000, 0.166666666666667, 0.454483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 62 coordinates: [ 0.932685050000000, 0.500000000000000, 0.454483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 63 coordinates: [ 0.932685050000000, 0.833333333333333, 0.454483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 64 coordinates: [ 0.932685050000000, 0.166666666666667, 0.954483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 65 coordinates: [ 0.932685050000000, 0.500000000000000, 0.954483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 66 coordinates: [ 0.932685050000000, 0.833333333333333, 0.954483775000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 67 coordinates: [ 0.567314950000000, 0.000000000000000, 0.045516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 68 coordinates: [ 0.567314950000000, 0.333333333333333, 0.045516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 69 coordinates: [ 0.567314950000000, 0.666666666666667, 0.045516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 70 coordinates: [ 0.567314950000000, 0.000000000000000, 0.545516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 71 coordinates: [ 0.567314950000000, 0.333333333333333, 0.545516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 72 coordinates: [ 0.567314950000000, 0.666666666666667, 0.545516225000000 ] mass: 28.085500 reduced_to: 31 - symbol: As # 73 coordinates: [ 0.346789150000000, 0.166666666666667, 0.476430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.346789150000000, 0.500000000000000, 0.476430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.346789150000000, 0.833333333333333, 0.476430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.346789150000000, 0.166666666666667, 0.976430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.346789150000000, 0.500000000000000, 0.976430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.346789150000000, 0.833333333333333, 0.976430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.153210850000000, 0.000000000000000, 0.023569965000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 80 coordinates: [ 0.153210850000000, 0.333333333333333, 0.023569965000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 81 coordinates: [ 0.153210850000000, 0.666666666666667, 0.023569965000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 82 coordinates: [ 0.153210850000000, 0.000000000000000, 0.523569965000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 83 coordinates: [ 0.153210850000000, 0.333333333333333, 0.523569965000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 84 coordinates: [ 0.153210850000000, 0.666666666666667, 0.523569965000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 85 coordinates: [ 0.338786870000000, 0.166666666666667, 0.163704465000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.338786870000000, 0.500000000000000, 0.163704465000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.338786870000000, 0.833333333333333, 0.163704465000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.338786870000000, 0.166666666666667, 0.663704465000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 89 coordinates: [ 0.338786870000000, 0.500000000000000, 0.663704465000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 90 coordinates: [ 0.338786870000000, 0.833333333333333, 0.663704465000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 91 coordinates: [ 0.161213130000000, 0.000000000000000, 0.336295535000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 92 coordinates: [ 0.161213130000000, 0.333333333333333, 0.336295535000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 93 coordinates: [ 0.161213130000000, 0.666666666666667, 0.336295535000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 94 coordinates: [ 0.161213130000000, 0.000000000000000, 0.836295535000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 95 coordinates: [ 0.161213130000000, 0.333333333333333, 0.836295535000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 96 coordinates: [ 0.161213130000000, 0.666666666666667, 0.836295535000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 97 coordinates: [ 0.464869070000000, 0.000000000000000, 0.338947040000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.464869070000000, 0.333333333333333, 0.338947040000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.464869070000000, 0.666666666666667, 0.338947040000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.464869070000000, 0.000000000000000, 0.838947040000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.464869070000000, 0.333333333333333, 0.838947040000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 102 coordinates: [ 0.464869070000000, 0.666666666666667, 0.838947040000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 103 coordinates: [ 0.035130930000000, 0.166666666666667, 0.161052960000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 104 coordinates: [ 0.035130930000000, 0.500000000000000, 0.161052960000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 105 coordinates: [ 0.035130930000000, 0.833333333333333, 0.161052960000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 106 coordinates: [ 0.035130930000000, 0.166666666666667, 0.661052960000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 107 coordinates: [ 0.035130930000000, 0.500000000000000, 0.661052960000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 108 coordinates: [ 0.035130930000000, 0.833333333333333, 0.661052960000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 109 coordinates: [ 0.846789150000000, 0.000000000000000, 0.476430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 110 coordinates: [ 0.846789150000000, 0.333333333333333, 0.476430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 111 coordinates: [ 0.846789150000000, 0.666666666666667, 0.476430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 112 coordinates: [ 0.846789150000000, 0.000000000000000, 0.976430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 113 coordinates: [ 0.846789150000000, 0.333333333333333, 0.976430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 114 coordinates: [ 0.846789150000000, 0.666666666666667, 0.976430035000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 115 coordinates: [ 0.653210850000000, 0.166666666666667, 0.023569965000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 116 coordinates: [ 0.653210850000000, 0.500000000000000, 0.023569965000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 117 coordinates: [ 0.653210850000000, 0.833333333333333, 0.023569965000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 118 coordinates: [ 0.653210850000000, 0.166666666666667, 0.523569965000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 119 coordinates: [ 0.653210850000000, 0.500000000000000, 0.523569965000000 ] mass: 74.921600 reduced_to: 79 - 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