# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/886ac873-64bd-4ee9-abc5-633d34af6f63/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 582680](https://mdr.nims.go.jp/datasets/c210a6c3-1419-43a8-a222-c262bcc2a9f5) ## 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: - [ 3.786154710000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893077360000000, 3.278906160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.347309409999994 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166652390000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916667250000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333336780000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.361100240000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138885420000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972236300000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.555558580000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.388859030000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.944431040000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444471990000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.277764920000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666640950000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027813050000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.527755940000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.888903730000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.611121470000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.638882200000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583369260000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.194420760000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472228170000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222191350000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.055583310000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305579660000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000052200000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.111118450000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805538980000000 ] mass: 65.380000 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722254710000000 ] mass: 65.380000 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083351580000000 ] mass: 65.380000 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777775990000000 ] mass: 65.380000 - symbol: Zn # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.694442340000000 ] mass: 65.380000 - symbol: Zn # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416659910000000 ] mass: 65.380000 - symbol: Zn # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833341500000000 ] mass: 65.380000 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249958700000000 ] mass: 65.380000 - symbol: Zn # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499993630000000 ] mass: 65.380000 - symbol: Zn # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750010640000000 ] mass: 65.380000 - symbol: Zn # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861151760000000 ] mass: 65.380000 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.465286600000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.381921690000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.798599110000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.520816350000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937490620000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.993097880000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.131942170000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.576418060000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.909726040000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.326394650000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104175040000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.215245780000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.715302520000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.076407740000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.243015870000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437520100000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.048638040000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.604182240000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.409679110000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.881964540000000 ] mass: 32.065000 - symbol: S # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.159709350000000 ] mass: 32.065000 - symbol: S # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.298626020000000 ] mass: 32.065000 - symbol: S # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.631942580000000 ] mass: 32.065000 - symbol: S # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.854200850000000 ] mass: 32.065000 - symbol: S # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.659703700000000 ] mass: 32.065000 - symbol: S # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.826359440000000 ] mass: 32.065000 - symbol: S # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.770833600000000 ] mass: 32.065000 - symbol: S # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.965252780000000 ] mass: 32.065000 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.270780920000000 ] mass: 32.065000 - symbol: S # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.743069240000000 ] mass: 32.065000 - symbol: S # 67 coordinates: [ 0.666666670000000, 0.333333330000000, 0.493051160000000 ] mass: 32.065000 - symbol: S # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.020868600000000 ] mass: 32.065000 - symbol: S # 69 coordinates: [ 0.333333330000000, 0.666666670000000, 0.354159050000000 ] mass: 32.065000 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.548576600000000 ] mass: 32.065000 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687461100000000 ] mass: 32.065000 - symbol: S # 72 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187476620000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264120216048963, 0.152489878307649, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304979755809785, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.008980908522161 ] # c*unit_cell: lattice: - [ 3.786154710000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893077360000000, 3.278906160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.347309409999994 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166652390000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916667250000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333336780000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.361100240000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138885420000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972236300000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.555558580000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.388859030000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.944431040000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444471990000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.277764920000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666640950000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027813050000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.527755940000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.888903730000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.611121470000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.638882200000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583369260000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.194420760000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472228170000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222191350000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.055583310000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305579660000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000052200000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.111118450000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805538980000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722254710000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083351580000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777775990000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.694442340000000 ] mass: 65.380000 reduced_to: 30 - symbol: Zn # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416659910000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833341500000000 ] mass: 65.380000 reduced_to: 32 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249958700000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499993630000000 ] mass: 65.380000 reduced_to: 34 - symbol: Zn # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750010640000000 ] mass: 65.380000 reduced_to: 35 - symbol: Zn # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861151760000000 ] mass: 65.380000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.465286600000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.381921690000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.798599110000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.520816350000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937490620000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.993097880000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.131942170000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.576418060000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.909726040000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.326394650000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104175040000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.215245780000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.715302520000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.076407740000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.243015870000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437520100000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.048638040000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.604182240000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.409679110000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.881964540000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.159709350000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.298626020000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.631942580000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.854200850000000 ] mass: 32.065000 reduced_to: 60 - symbol: S # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.659703700000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.826359440000000 ] mass: 32.065000 reduced_to: 62 - symbol: S # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.770833600000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.965252780000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.270780920000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.743069240000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.666666670000000, 0.333333330000000, 0.493051160000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.020868600000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 69 coordinates: [ 0.333333330000000, 0.666666670000000, 0.354159050000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.548576600000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687461100000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187476620000000 ] mass: 32.065000 reduced_to: 72supercell: lattice: - [ 3.786154710000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893077360000000, 3.278906160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 111.347309409999994 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166652390000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916667250000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333336780000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.361100240000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138885420000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972236300000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.555558580000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.388859030000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.944431040000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444471990000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.277764920000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666640950000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027813050000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.527755940000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.888903730000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.611121470000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.638882200000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583369260000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.194420760000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472228170000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222191350000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.055583310000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305579660000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000052200000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.111118450000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805538980000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722254710000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083351580000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777775990000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.694442340000000 ] mass: 65.380000 reduced_to: 30 - symbol: Zn # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416659910000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833341500000000 ] mass: 65.380000 reduced_to: 32 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249958700000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499993630000000 ] mass: 65.380000 reduced_to: 34 - symbol: Zn # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750010640000000 ] mass: 65.380000 reduced_to: 35 - symbol: Zn # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861151760000000 ] mass: 65.380000 reduced_to: 36 - 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