# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57932ca7-749c-4d26-97c9-5282ac1adbe0/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 ZnS / P3m1 (156) / materials id 581425](https://mdr.nims.go.jp/datasets/f61ceab7-4d4a-4d90-abe9-860276ed4aaf) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.786515920000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893257950000000, 3.279218970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.325583350000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833335250000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.888881760000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083319800000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.444467830000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583335130000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.638885720000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.861110030000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027763630000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.277730400000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.055567230000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166686700000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.694439510000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.722218750000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.194448110000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972191520000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.388904650000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.111130300000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416705170000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805557470000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305542810000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777778250000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944422190000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500008500000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.555558390000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138929360000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916651950000000 ] mass: 65.380000 - symbol: Zn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.611110780000000 ] mass: 65.380000 - symbol: Zn # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527782430000000 ] mass: 65.380000 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472236580000000 ] mass: 65.380000 - symbol: Zn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666661600000000 ] mass: 65.380000 - symbol: Zn # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222211580000000 ] mass: 65.380000 - symbol: Zn # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999949480000000 ] mass: 65.380000 - symbol: Zn # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333344850000000 ] mass: 65.380000 - symbol: Zn # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361095070000000 ] mass: 65.380000 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249975590000000 ] mass: 65.380000 - symbol: Zn # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749998530000000 ] mass: 65.380000 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.118108280000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.368043200000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729167560000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.201387350000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.923595440000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895824950000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.534728670000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.034744370000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.784726650000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.868054120000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006900610000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.479180490000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229150930000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.395883560000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.756947300000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.256914310000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312522490000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.673609340000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.951364950000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145863890000000 ] mass: 32.065000 - symbol: S # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090268400000000 ] mass: 32.065000 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562505080000000 ] mass: 32.065000 - symbol: S # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.451409950000000 ] mass: 32.065000 - symbol: S # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.506953620000000 ] mass: 32.065000 - symbol: S # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.173624410000000 ] mass: 32.065000 - symbol: S # 62 coordinates: [ 0.666666670000000, 0.333333330000000, 0.840281010000000 ] mass: 32.065000 - symbol: S # 63 coordinates: [ 0.333333330000000, 0.666666670000000, 0.284680300000000 ] mass: 32.065000 - symbol: S # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.340279970000000 ] mass: 32.065000 - symbol: S # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.618056590000000 ] mass: 32.065000 - symbol: S # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590281260000000 ] mass: 32.065000 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812504900000000 ] mass: 32.065000 - symbol: S # 68 coordinates: [ 0.666666670000000, 0.333333330000000, 0.423642760000000 ] mass: 32.065000 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645832260000000 ] mass: 32.065000 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.979132370000000 ] mass: 32.065000 - symbol: S # 71 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062503740000000 ] mass: 32.065000 - symbol: S # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.701388040000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264095020627828, 0.152475330843506, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304950663297730, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.008982661216839 ] # c*unit_cell: lattice: - [ 3.786515920000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893257950000000, 3.279218970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.325583350000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833335250000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.888881760000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083319800000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.444467830000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583335130000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.638885720000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.861110030000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027763630000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.277730400000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.055567230000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166686700000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.694439510000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.722218750000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.194448110000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972191520000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.388904650000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.111130300000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416705170000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805557470000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305542810000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777778250000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944422190000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500008500000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.555558390000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138929360000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916651950000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.611110780000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527782430000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472236580000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666661600000000 ] mass: 65.380000 reduced_to: 30 - symbol: Zn # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222211580000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999949480000000 ] mass: 65.380000 reduced_to: 32 - symbol: Zn # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333344850000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361095070000000 ] mass: 65.380000 reduced_to: 34 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249975590000000 ] mass: 65.380000 reduced_to: 35 - symbol: Zn # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749998530000000 ] mass: 65.380000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.118108280000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.368043200000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729167560000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.201387350000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.923595440000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895824950000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.534728670000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.034744370000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.784726650000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.868054120000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006900610000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.479180490000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229150930000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.395883560000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.756947300000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.256914310000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312522490000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.673609340000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.951364950000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145863890000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090268400000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562505080000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.451409950000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.506953620000000 ] mass: 32.065000 reduced_to: 60 - symbol: S # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.173624410000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.666666670000000, 0.333333330000000, 0.840281010000000 ] mass: 32.065000 reduced_to: 62 - symbol: S # 63 coordinates: [ 0.333333330000000, 0.666666670000000, 0.284680300000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.340279970000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.618056590000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590281260000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812504900000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.666666670000000, 0.333333330000000, 0.423642760000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645832260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.979132370000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062503740000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.701388040000000 ] mass: 32.065000 reduced_to: 72supercell: lattice: - [ 3.786515920000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893257950000000, 3.279218970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.325583350000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833335250000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.888881760000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083319800000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.444467830000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583335130000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.638885720000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.861110030000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027763630000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.277730400000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.055567230000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166686700000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.694439510000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.722218750000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.194448110000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972191520000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.388904650000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.111130300000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416705170000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805557470000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305542810000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777778250000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944422190000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500008500000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.555558390000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138929360000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916651950000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.611110780000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527782430000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472236580000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666661600000000 ] mass: 65.380000 reduced_to: 30 - symbol: Zn # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222211580000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999949480000000 ] mass: 65.380000 reduced_to: 32 - symbol: Zn # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333344850000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361095070000000 ] mass: 65.380000 reduced_to: 34 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249975590000000 ] mass: 65.380000 reduced_to: 35 - symbol: Zn # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749998530000000 ] mass: 65.380000 reduced_to: 36 - 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