# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ad8632a-f8d8-4e49-9bcb-9b1f515a9af5/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 Ba11(CdSb2)6 / C2/m (12) / materials id 570121](https://mdr.nims.go.jp/datasets/53683927-a1b1-49b2-881b-aa07ab4c5b0f) ## 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: "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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 17.593206360000000, -2.447360695000000, 0.008189225000000 ] # a - [ 17.593206360000000, 2.447360695000000, 0.008189225000000 ] # b - [ -5.505109030000000, 0.000000000000000, 11.884634510000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.113385220000000, 0.113385220000000, 0.717491650000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.126237540000000, 0.126237540000000, 0.232040490000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.018414070000000, 0.018414070000000, 0.357674210000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.279970900000000, 0.279970900000000, 0.425608350000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.199226590000000, 0.199226590000000, 0.051023510000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.800773410000000, 0.800773410000000, 0.948976490000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.886614780000000, 0.886614780000000, 0.282508350000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.873762460000000, 0.873762460000000, 0.767959510000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.981585930000000, 0.981585930000000, 0.642325790000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.720029100000000, 0.720029100000000, 0.574391650000000 ] mass: 137.327000 - symbol: Cd # 12 coordinates: [ 0.399973820000000, 0.399973820000000, 0.544367710000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.781725940000000, 0.781725940000000, 0.234839090000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.545642360000000, 0.545642360000000, 0.846597490000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.218274060000000, 0.218274060000000, 0.765160910000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.454357640000000, 0.454357640000000, 0.153402510000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.600026180000000, 0.600026180000000, 0.455632290000000 ] mass: 112.411000 - symbol: Sb # 18 coordinates: [ 0.453140590000000, 0.453140590000000, 0.785494740000000 ] mass: 121.760000 - symbol: Sb # 19 coordinates: [ 0.307555630000000, 0.307555630000000, 0.158778810000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.692444370000000, 0.692444370000000, 0.841221190000000 ] mass: 121.760000 - symbol: Sb # 21 coordinates: [ 0.913924140000000, 0.913924140000000, 0.063426030000000 ] mass: 121.760000 - symbol: Sb # 22 coordinates: [ 0.147908810000000, 0.147908810000000, 0.512406950000000 ] mass: 121.760000 - symbol: Sb # 23 coordinates: [ 0.546859410000000, 0.546859410000000, 0.214505260000000 ] mass: 121.760000 - symbol: Sb # 24 coordinates: [ 0.705989380000000, 0.705989380000000, 0.268274240000000 ] mass: 121.760000 - symbol: Sb # 25 coordinates: [ 0.457773430000000, 0.457773430000000, 0.420129780000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.542226570000000, 0.542226570000000, 0.579870220000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.852091190000000, 0.852091190000000, 0.487593050000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.086075860000000, 0.086075860000000, 0.936573970000000 ] mass: 121.760000 - symbol: Sb # 29 coordinates: [ 0.294010620000000, 0.294010620000000, 0.731725760000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.028413934661840, -0.204301720225183, 0.013161684370950 ] # a* - [ 0.028413934661840, 0.204301720225183, 0.013161684370950 ] # b* - [ -0.000039157805633, 0.000000000000000, 0.084124121037914 ] # c*unit_cell: lattice: - [ 35.186412720000000, 0.000000000000000, 0.016378450000000 ] # a - [ 0.000000000000000, 4.894721390000000, 0.000000000000000 ] # b - [ -5.505109030000000, 0.000000000000000, 11.884634510000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.113385220000000, 0.000000000000000, 0.717491650000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.126237540000000, 0.000000000000000, 0.232040490000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.018414070000000, 0.000000000000000, 0.357674210000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.279970900000000, 0.000000000000000, 0.425608350000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.199226590000000, 0.000000000000000, 0.051023510000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.300773410000000, 0.500000000000000, 0.948976490000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.386614780000000, 0.500000000000000, 0.282508350000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.373762460000000, 0.500000000000000, 0.767959510000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.481585930000000, 0.500000000000000, 0.642325790000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.220029100000000, 0.500000000000000, 0.574391650000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.613385220000000, 0.500000000000000, 0.717491650000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.626237540000000, 0.500000000000000, 0.232040490000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 14 coordinates: [ 0.518414070000000, 0.500000000000000, 0.357674210000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 15 coordinates: [ 0.779970900000000, 0.500000000000000, 0.425608350000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 16 coordinates: [ 0.699226590000000, 0.500000000000000, 0.051023510000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 17 coordinates: [ 0.800773410000000, 0.000000000000000, 0.948976490000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 19 coordinates: [ 0.886614780000000, 0.000000000000000, 0.282508350000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 20 coordinates: [ 0.873762460000000, 0.000000000000000, 0.767959510000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 21 coordinates: [ 0.981585930000000, 0.000000000000000, 0.642325790000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 22 coordinates: [ 0.720029100000000, 0.000000000000000, 0.574391650000000 ] mass: 137.327000 reduced_to: 11 - symbol: Cd # 23 coordinates: [ 0.399973820000000, 0.000000000000000, 0.544367710000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.281725940000000, 0.500000000000000, 0.234839090000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.045642360000000, 0.500000000000000, 0.846597490000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.218274060000000, 0.000000000000000, 0.765160910000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.454357640000000, 0.000000000000000, 0.153402510000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.100026180000000, 0.500000000000000, 0.455632290000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.899973820000000, 0.500000000000000, 0.544367710000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 30 coordinates: [ 0.781725940000000, 0.000000000000000, 0.234839090000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 31 coordinates: [ 0.545642360000000, 0.000000000000000, 0.846597490000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 32 coordinates: [ 0.718274060000000, 0.500000000000000, 0.765160910000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 33 coordinates: [ 0.954357640000000, 0.500000000000000, 0.153402510000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 34 coordinates: [ 0.600026180000000, 0.000000000000000, 0.455632290000000 ] mass: 112.411000 reduced_to: 28 - symbol: Sb # 35 coordinates: [ 0.453140590000000, 0.000000000000000, 0.785494740000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.307555630000000, 0.000000000000000, 0.158778810000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 37 coordinates: [ 0.192444370000000, 0.500000000000000, 0.841221190000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.413924140000000, 0.500000000000000, 0.063426030000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 39 coordinates: [ 0.147908810000000, 0.000000000000000, 0.512406950000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.046859410000000, 0.500000000000000, 0.214505260000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 41 coordinates: [ 0.205989380000000, 0.500000000000000, 0.268274240000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.457773430000000, 0.000000000000000, 0.420129780000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 43 coordinates: [ 0.042226570000000, 0.500000000000000, 0.579870220000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.352091190000000, 0.500000000000000, 0.487593050000000 ] mass: 121.760000 reduced_to: 44 - symbol: Sb # 45 coordinates: [ 0.086075860000000, 0.000000000000000, 0.936573970000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.294010620000000, 0.000000000000000, 0.731725760000000 ] mass: 121.760000 reduced_to: 46 - symbol: Sb # 47 coordinates: [ 0.953140590000000, 0.500000000000000, 0.785494740000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 48 coordinates: [ 0.807555630000000, 0.500000000000000, 0.158778810000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 49 coordinates: [ 0.692444370000000, 0.000000000000000, 0.841221190000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 50 coordinates: [ 0.913924140000000, 0.000000000000000, 0.063426030000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 51 coordinates: [ 0.647908810000000, 0.500000000000000, 0.512406950000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 52 coordinates: [ 0.546859410000000, 0.000000000000000, 0.214505260000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 53 coordinates: [ 0.705989380000000, 0.000000000000000, 0.268274240000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 54 coordinates: [ 0.957773430000000, 0.500000000000000, 0.420129780000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 55 coordinates: [ 0.542226570000000, 0.000000000000000, 0.579870220000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 56 coordinates: [ 0.852091190000000, 0.000000000000000, 0.487593050000000 ] mass: 121.760000 reduced_to: 44 - symbol: Sb # 57 coordinates: [ 0.586075860000000, 0.500000000000000, 0.936573970000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 58 coordinates: [ 0.794010620000000, 0.500000000000000, 0.731725760000000 ] mass: 121.760000 reduced_to: 46supercell: lattice: - [ 35.186412720000000, 0.000000000000000, 0.016378450000000 ] # a - [ 0.000000000000000, 9.789442780000000, 0.000000000000000 ] # b - [ -5.505109030000000, 0.000000000000000, 11.884634510000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.113385220000000, 0.000000000000000, 0.717491650000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.113385220000000, 0.500000000000000, 0.717491650000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.126237540000000, 0.000000000000000, 0.232040490000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.126237540000000, 0.500000000000000, 0.232040490000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.018414070000000, 0.000000000000000, 0.357674210000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.018414070000000, 0.500000000000000, 0.357674210000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.279970900000000, 0.000000000000000, 0.425608350000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.279970900000000, 0.500000000000000, 0.425608350000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.199226590000000, 0.000000000000000, 0.051023510000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.199226590000000, 0.500000000000000, 0.051023510000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.300773410000000, 0.250000000000000, 0.948976490000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.300773410000000, 0.750000000000000, 0.948976490000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.386614780000000, 0.250000000000000, 0.282508350000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.386614780000000, 0.750000000000000, 0.282508350000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 17 coordinates: [ 0.373762460000000, 0.250000000000000, 0.767959510000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.373762460000000, 0.750000000000000, 0.767959510000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.481585930000000, 0.250000000000000, 0.642325790000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.481585930000000, 0.750000000000000, 0.642325790000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 21 coordinates: [ 0.220029100000000, 0.250000000000000, 0.574391650000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.220029100000000, 0.750000000000000, 0.574391650000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.613385220000000, 0.250000000000000, 0.717491650000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 24 coordinates: [ 0.613385220000000, 0.750000000000000, 0.717491650000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 25 coordinates: [ 0.626237540000000, 0.250000000000000, 0.232040490000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 26 coordinates: [ 0.626237540000000, 0.750000000000000, 0.232040490000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 27 coordinates: [ 0.518414070000000, 0.250000000000000, 0.357674210000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 28 coordinates: [ 0.518414070000000, 0.750000000000000, 0.357674210000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 29 coordinates: [ 0.779970900000000, 0.250000000000000, 0.425608350000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 30 coordinates: [ 0.779970900000000, 0.750000000000000, 0.425608350000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 31 coordinates: [ 0.699226590000000, 0.250000000000000, 0.051023510000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 32 coordinates: [ 0.699226590000000, 0.750000000000000, 0.051023510000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 33 coordinates: [ 0.800773410000000, 0.000000000000000, 0.948976490000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 34 coordinates: [ 0.800773410000000, 0.500000000000000, 0.948976490000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 37 coordinates: [ 0.886614780000000, 0.000000000000000, 0.282508350000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 38 coordinates: [ 0.886614780000000, 0.500000000000000, 0.282508350000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 39 coordinates: [ 0.873762460000000, 0.000000000000000, 0.767959510000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 40 coordinates: [ 0.873762460000000, 0.500000000000000, 0.767959510000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 41 coordinates: [ 0.981585930000000, 0.000000000000000, 0.642325790000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 42 coordinates: [ 0.981585930000000, 0.500000000000000, 0.642325790000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 43 coordinates: [ 0.720029100000000, 0.000000000000000, 0.574391650000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 44 coordinates: [ 0.720029100000000, 0.500000000000000, 0.574391650000000 ] mass: 137.327000 reduced_to: 21 - symbol: Cd # 45 coordinates: [ 0.399973820000000, 0.000000000000000, 0.544367710000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 46 coordinates: [ 0.399973820000000, 0.500000000000000, 0.544367710000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 47 coordinates: [ 0.281725940000000, 0.250000000000000, 0.234839090000000 ] mass: 112.411000 reduced_to: 47 - symbol: Cd # 48 coordinates: [ 0.281725940000000, 0.750000000000000, 0.234839090000000 ] mass: 112.411000 reduced_to: 47 - symbol: Cd # 49 coordinates: [ 0.045642360000000, 0.250000000000000, 0.846597490000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.045642360000000, 0.750000000000000, 0.846597490000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 51 coordinates: [ 0.218274060000000, 0.000000000000000, 0.765160910000000 ] mass: 112.411000 reduced_to: 51 - symbol: Cd # 52 coordinates: [ 0.218274060000000, 0.500000000000000, 0.765160910000000 ] mass: 112.411000 reduced_to: 51 - symbol: Cd # 53 coordinates: [ 0.454357640000000, 0.000000000000000, 0.153402510000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 54 coordinates: [ 0.454357640000000, 0.500000000000000, 0.153402510000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 55 coordinates: [ 0.100026180000000, 0.250000000000000, 0.455632290000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 56 coordinates: [ 0.100026180000000, 0.750000000000000, 0.455632290000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 57 coordinates: [ 0.899973820000000, 0.250000000000000, 0.544367710000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 58 coordinates: [ 0.899973820000000, 0.750000000000000, 0.544367710000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 59 coordinates: [ 0.781725940000000, 0.000000000000000, 0.234839090000000 ] mass: 112.411000 reduced_to: 47 - symbol: Cd # 60 coordinates: [ 0.781725940000000, 0.500000000000000, 0.234839090000000 ] mass: 112.411000 reduced_to: 47 - symbol: Cd # 61 coordinates: [ 0.545642360000000, 0.000000000000000, 0.846597490000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 62 coordinates: [ 0.545642360000000, 0.500000000000000, 0.846597490000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 63 coordinates: [ 0.718274060000000, 0.250000000000000, 0.765160910000000 ] mass: 112.411000 reduced_to: 51 - symbol: Cd # 64 coordinates: [ 0.718274060000000, 0.750000000000000, 0.765160910000000 ] mass: 112.411000 reduced_to: 51 - symbol: Cd # 65 coordinates: [ 0.954357640000000, 0.250000000000000, 0.153402510000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 66 coordinates: [ 0.954357640000000, 0.750000000000000, 0.153402510000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 67 coordinates: [ 0.600026180000000, 0.000000000000000, 0.455632290000000 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 68 coordinates: [ 0.600026180000000, 0.500000000000000, 0.455632290000000 ] mass: 112.411000 reduced_to: 55 - symbol: Sb # 69 coordinates: [ 0.453140590000000, 0.000000000000000, 0.785494740000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 70 coordinates: [ 0.453140590000000, 0.500000000000000, 0.785494740000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 71 coordinates: [ 0.307555630000000, 0.000000000000000, 0.158778810000000 ] mass: 121.760000 reduced_to: 71 - symbol: Sb # 72 coordinates: [ 0.307555630000000, 0.500000000000000, 0.158778810000000 ] mass: 121.760000 reduced_to: 71 - symbol: Sb # 73 coordinates: [ 0.192444370000000, 0.250000000000000, 0.841221190000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.192444370000000, 0.750000000000000, 0.841221190000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.413924140000000, 0.250000000000000, 0.063426030000000 ] mass: 121.760000 reduced_to: 75 - symbol: Sb # 76 coordinates: [ 0.413924140000000, 0.750000000000000, 0.063426030000000 ] mass: 121.760000 reduced_to: 75 - symbol: Sb # 77 coordinates: [ 0.147908810000000, 0.000000000000000, 0.512406950000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 78 coordinates: [ 0.147908810000000, 0.500000000000000, 0.512406950000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 79 coordinates: [ 0.046859410000000, 0.250000000000000, 0.214505260000000 ] mass: 121.760000 reduced_to: 79 - 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