# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/558e8f39-9317-4ebb-9824-79b564172175/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 Ba3Zn6Si4TeO20 / C2/m (12) / materials id 543034](https://mdr.nims.go.jp/datasets/286e58fd-71f9-4568-bbc9-7028060b017f) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.966290305000000, -5.762148490000000, 0.014681550000000 ] # a - [ 7.966290305000000, 5.762148490000000, 0.014681550000000 ] # b - [ -1.519290780000000, 0.000000000000000, 4.913438850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.213082980000000, 0.213082980000000, 0.750562350000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.786917020000000, 0.786917020000000, 0.249437650000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Zn # 4 coordinates: [ 0.154062490000000, 0.845937510000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.845937510000000, 0.154062490000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.076797130000000, 0.635577170000000, 0.827656850000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.364422830000000, 0.923202870000000, 0.172343150000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.923202870000000, 0.364422830000000, 0.172343150000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.635577170000000, 0.076797130000000, 0.827656850000000 ] mass: 65.380000 - symbol: Si # 10 coordinates: [ 0.219275020000000, 0.481396340000000, 0.343135970000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.518603660000000, 0.780724980000000, 0.656864030000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.780724980000000, 0.518603660000000, 0.656864030000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.481396340000000, 0.219275020000000, 0.343135970000000 ] mass: 28.085500 - symbol: Te # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: O # 15 coordinates: [ 0.115508900000000, 0.382117840000000, 0.344442110000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.617882160000000, 0.884491100000000, 0.655557890000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.884491100000000, 0.617882160000000, 0.655557890000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.382117840000000, 0.115508900000000, 0.344442110000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.184372190000000, 0.636964250000000, 0.551914450000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.363035750000000, 0.815627810000000, 0.448085550000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.815627810000000, 0.363035750000000, 0.448085550000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.636964250000000, 0.184372190000000, 0.551914450000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.223209530000000, 0.494151310000000, 0.033979390000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.505848690000000, 0.776790470000000, 0.966020610000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.776790470000000, 0.505848690000000, 0.966020610000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.494151310000000, 0.223209530000000, 0.033979390000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.069641140000000, 0.069641140000000, 0.369930030000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.930358860000000, 0.930358860000000, 0.630069970000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.046428020000000, 0.809814300000000, 0.106728620000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.190185700000000, 0.953571980000000, 0.893271380000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.953571980000000, 0.190185700000000, 0.893271380000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.809814300000000, 0.046428020000000, 0.106728620000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.391135390000000, 0.391135390000000, 0.467002790000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.608864610000000, 0.608864610000000, 0.532997210000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.062728724564433, -0.086773189005409, 0.019396430032278 ] # a* - [ 0.062728724564433, 0.086773189005409, 0.019396430032278 ] # b* - [ -0.000374871829789, -0.000000000000000, 0.203407530081568 ] # c*unit_cell: lattice: - [ 15.932580610000000, 0.000000000000000, 0.029363100000000 ] # a - [ 0.000000000000000, 11.524296980000001, 0.000000000000000 ] # b - [ -1.519290780000000, 0.000000000000000, 4.913438850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.713082980000000, 0.500000000000000, 0.750562350000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.286917020000000, 0.500000000000000, 0.249437650000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.213082980000000, 0.000000000000000, 0.750562350000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.786917020000000, 0.000000000000000, 0.249437650000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.845937510000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.154062490000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.856187150000000, 0.779390020000000, 0.827656850000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.143812850000000, 0.779390020000000, 0.172343150000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.143812850000000, 0.220609980000000, 0.172343150000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.856187150000000, 0.220609980000000, 0.827656850000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.500000000000000, 0.345937510000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.654062490000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 15 coordinates: [ 0.356187150000000, 0.279390020000000, 0.827656850000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 16 coordinates: [ 0.643812850000000, 0.279390020000000, 0.172343150000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 17 coordinates: [ 0.643812850000000, 0.720609980000000, 0.172343150000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 18 coordinates: [ 0.356187150000000, 0.720609980000000, 0.827656850000000 ] mass: 65.380000 reduced_to: 12 - symbol: Si # 19 coordinates: [ 0.850335680000000, 0.631060660000000, 0.343135970000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.149664320000000, 0.631060660000000, 0.656864030000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.149664320000000, 0.368939340000000, 0.656864030000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.850335680000000, 0.368939340000000, 0.343135970000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.350335680000000, 0.131060660000000, 0.343135970000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.649664320000000, 0.131060660000000, 0.656864030000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 25 coordinates: [ 0.649664320000000, 0.868939340000000, 0.656864030000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 26 coordinates: [ 0.350335680000000, 0.868939340000000, 0.343135970000000 ] mass: 28.085500 reduced_to: 22 - symbol: Te # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.748813370000000, 0.633304470000000, 0.344442110000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.251186630000000, 0.633304470000000, 0.655557890000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.251186630000000, 0.366695530000000, 0.655557890000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.748813370000000, 0.366695530000000, 0.344442110000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.910668220000000, 0.726296030000000, 0.551914450000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.089331780000000, 0.726296030000000, 0.448085550000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.089331780000000, 0.273703970000000, 0.448085550000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.910668220000000, 0.273703970000000, 0.551914450000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.858680420000000, 0.635470890000000, 0.033979390000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.141319580000000, 0.635470890000000, 0.966020610000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.141319580000000, 0.364529110000000, 0.966020610000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.858680420000000, 0.364529110000000, 0.033979390000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.569641140000000, 0.500000000000000, 0.369930030000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.430358860000000, 0.500000000000000, 0.630069970000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.928121160000000, 0.881693140000000, 0.106728620000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.071878840000000, 0.881693140000000, 0.893271380000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.071878840000000, 0.118306860000000, 0.893271380000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.928121160000000, 0.118306860000000, 0.106728620000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.891135390000000, 0.500000000000000, 0.467002790000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.108864610000000, 0.500000000000000, 0.532997210000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.248813370000000, 0.133304470000000, 0.344442110000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 50 coordinates: [ 0.751186630000000, 0.133304470000000, 0.655557890000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 51 coordinates: [ 0.751186630000000, 0.866695530000000, 0.655557890000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 52 coordinates: [ 0.248813370000000, 0.866695530000000, 0.344442110000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 53 coordinates: [ 0.410668220000000, 0.226296030000000, 0.551914450000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 54 coordinates: [ 0.589331780000000, 0.226296030000000, 0.448085550000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 55 coordinates: [ 0.589331780000000, 0.773703970000000, 0.448085550000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 56 coordinates: [ 0.410668220000000, 0.773703970000000, 0.551914450000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 57 coordinates: [ 0.358680420000000, 0.135470890000000, 0.033979390000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 58 coordinates: [ 0.641319580000000, 0.135470890000000, 0.966020610000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 59 coordinates: [ 0.641319580000000, 0.864529110000000, 0.966020610000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 60 coordinates: [ 0.358680420000000, 0.864529110000000, 0.033979390000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 61 coordinates: [ 0.069641140000000, 0.000000000000000, 0.369930030000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 62 coordinates: [ 0.930358860000000, 0.000000000000000, 0.630069970000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 63 coordinates: [ 0.428121160000000, 0.381693140000000, 0.106728620000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 64 coordinates: [ 0.571878840000000, 0.381693140000000, 0.893271380000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 65 coordinates: [ 0.571878840000000, 0.618306860000000, 0.893271380000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 66 coordinates: [ 0.428121160000000, 0.618306860000000, 0.106728620000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 67 coordinates: [ 0.391135390000000, 0.000000000000000, 0.467002790000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 68 coordinates: [ 0.608864610000000, 0.000000000000000, 0.532997210000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 15.932580610000000, 0.000000000000000, 0.029363100000000 ] # a - [ 0.000000000000000, 11.524296980000001, 0.000000000000000 ] # b - [ -3.038581560000000, 0.000000000000000, 9.826877700000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.713082980000000, 0.500000000000000, 0.375281175000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.713082980000000, 0.500000000000000, 0.875281175000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.286917020000000, 0.500000000000000, 0.124718825000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.286917020000000, 0.500000000000000, 0.624718825000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.213082980000000, 0.000000000000000, 0.375281175000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.213082980000000, 0.000000000000000, 0.875281175000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.786917020000000, 0.000000000000000, 0.124718825000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 10 coordinates: [ 0.786917020000000, 0.000000000000000, 0.624718825000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.845937510000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.845937510000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.154062490000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.154062490000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 17 coordinates: [ 0.856187150000000, 0.779390020000000, 0.413828425000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.856187150000000, 0.779390020000000, 0.913828425000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.143812850000000, 0.779390020000000, 0.086171575000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.143812850000000, 0.779390020000000, 0.586171575000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.143812850000000, 0.220609980000000, 0.086171575000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.143812850000000, 0.220609980000000, 0.586171575000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.856187150000000, 0.220609980000000, 0.413828425000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.856187150000000, 0.220609980000000, 0.913828425000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 25 coordinates: [ 0.500000000000000, 0.345937510000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 26 coordinates: [ 0.500000000000000, 0.345937510000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 27 coordinates: [ 0.500000000000000, 0.654062490000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 28 coordinates: [ 0.500000000000000, 0.654062490000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 29 coordinates: [ 0.356187150000000, 0.279390020000000, 0.413828425000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 30 coordinates: [ 0.356187150000000, 0.279390020000000, 0.913828425000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 31 coordinates: [ 0.643812850000000, 0.279390020000000, 0.086171575000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 32 coordinates: [ 0.643812850000000, 0.279390020000000, 0.586171575000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 33 coordinates: [ 0.643812850000000, 0.720609980000000, 0.086171575000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 34 coordinates: [ 0.643812850000000, 0.720609980000000, 0.586171575000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 35 coordinates: [ 0.356187150000000, 0.720609980000000, 0.413828425000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 36 coordinates: [ 0.356187150000000, 0.720609980000000, 0.913828425000000 ] mass: 65.380000 reduced_to: 23 - symbol: Si # 37 coordinates: [ 0.850335680000000, 0.631060660000000, 0.171567985000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.850335680000000, 0.631060660000000, 0.671567985000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.149664320000000, 0.631060660000000, 0.328432015000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.149664320000000, 0.631060660000000, 0.828432015000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.149664320000000, 0.368939340000000, 0.328432015000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.149664320000000, 0.368939340000000, 0.828432015000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.850335680000000, 0.368939340000000, 0.171567985000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.850335680000000, 0.368939340000000, 0.671567985000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.350335680000000, 0.131060660000000, 0.171567985000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 46 coordinates: [ 0.350335680000000, 0.131060660000000, 0.671567985000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 47 coordinates: [ 0.649664320000000, 0.131060660000000, 0.328432015000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 48 coordinates: [ 0.649664320000000, 0.131060660000000, 0.828432015000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 49 coordinates: [ 0.649664320000000, 0.868939340000000, 0.328432015000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 50 coordinates: [ 0.649664320000000, 0.868939340000000, 0.828432015000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 51 coordinates: [ 0.350335680000000, 0.868939340000000, 0.171567985000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 52 coordinates: [ 0.350335680000000, 0.868939340000000, 0.671567985000000 ] mass: 28.085500 reduced_to: 43 - symbol: Te # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 53 - 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