# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95c24de3-d674-4fe5-94e1-148e196baf79/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 SiC / P3m1 (156) / materials id 571298](https://mdr.nims.go.jp/datasets/f546ac7e-c27c-40de-94e6-de7dd5e7b4d0) ## 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: - [ 3.080274950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540137490000000, 2.667596360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 98.261757279999998 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.820505700000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205185120000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384595430000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.538489450000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025612080000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230792530000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.461532980000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.435888980000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076903140000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.846149190000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.948708350000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102545950000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.589787230000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666691980000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.564133710000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.153893840000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.487224710000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.179532630000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.512881290000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.410238580000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.307693670000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.743598760000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.256434170000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.794896420000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.282085970000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.974316580000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769242390000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.358987720000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.871802420000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.128237740000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.923055290000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.641082510000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.692336020000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897411500000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999959850000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333335760000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.051251790000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.615427410000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.717989670000000 ] mass: 28.085500 - symbol: C # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.596140590000000 ] mass: 12.010700 - symbol: C # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.339756480000000 ] mass: 12.010700 - symbol: C # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.673049420000000 ] mass: 12.010700 - symbol: C # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.570560410000000 ] mass: 12.010700 - symbol: C # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.390953280000000 ] mass: 12.010700 - symbol: C # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.801273200000000 ] mass: 12.010700 - symbol: C # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083265730000000 ] mass: 12.010700 - symbol: C # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.134665960000000 ] mass: 12.010700 - symbol: C # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.980674750000000 ] mass: 12.010700 - symbol: C # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544847790000000 ] mass: 12.010700 - symbol: C # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262854660000000 ] mass: 12.010700 - symbol: C # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211560810000000 ] mass: 12.010700 - symbol: C # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852570560000000 ] mass: 12.010700 - symbol: C # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.955084900000000 ] mass: 12.010700 - symbol: C # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.160246850000000 ] mass: 12.010700 - symbol: C # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.878178890000000 ] mass: 12.010700 - symbol: C # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647459460000000 ] mass: 12.010700 - symbol: C # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.237148720000000 ] mass: 12.010700 - symbol: C # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.724366320000000 ] mass: 12.010700 - symbol: C # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.031966210000000 ] mass: 12.010700 - symbol: C # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.185953850000000 ] mass: 12.010700 - symbol: C # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.288461950000000 ] mass: 12.010700 - symbol: C # 62 coordinates: [ 0.666666670000000, 0.333333330000000, 0.442251730000000 ] mass: 12.010700 - symbol: C # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.057679550000000 ] mass: 12.010700 - symbol: C # 64 coordinates: [ 0.333333330000000, 0.666666670000000, 0.621850060000000 ] mass: 12.010700 - symbol: C # 65 coordinates: [ 0.666666670000000, 0.333333330000000, 0.493647950000000 ] mass: 12.010700 - symbol: C # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.108958060000000 ] mass: 12.010700 - symbol: C # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.698757570000000 ] mass: 12.010700 - symbol: C # 68 coordinates: [ 0.333333330000000, 0.666666670000000, 0.775664070000000 ] mass: 12.010700 - symbol: C # 69 coordinates: [ 0.333333330000000, 0.666666670000000, 0.314050100000000 ] mass: 12.010700 - symbol: C # 70 coordinates: [ 0.666666670000000, 0.333333330000000, 0.826862840000000 ] mass: 12.010700 - symbol: C # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.006386410000000 ] mass: 12.010700 - symbol: C # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.519257810000000 ] mass: 12.010700 - symbol: C # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.467944410000000 ] mass: 12.010700 - symbol: C # 74 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416665450000000 ] mass: 12.010700 - symbol: C # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.929476550000000 ] mass: 12.010700 - symbol: C # 76 coordinates: [ 0.666666670000000, 0.333333330000000, 0.903768680000000 ] mass: 12.010700 - symbol: C # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.365363730000000 ] mass: 12.010700 - symbol: C # 78 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749955720000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324646343664873, 0.187434655545000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.374869307439001, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.010176899209633 ] # c*unit_cell: lattice: - [ 3.080274950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540137490000000, 2.667596360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 98.261757279999998 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.820505700000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205185120000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384595430000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.538489450000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025612080000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230792530000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.461532980000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.435888980000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076903140000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.846149190000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.948708350000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102545950000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.589787230000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666691980000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.564133710000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.153893840000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.487224710000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.179532630000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.512881290000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.410238580000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.307693670000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.743598760000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.256434170000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.794896420000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.282085970000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.974316580000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769242390000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.358987720000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.871802420000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.128237740000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.923055290000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.641082510000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.692336020000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897411500000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999959850000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333335760000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.051251790000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.615427410000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.717989670000000 ] mass: 28.085500 reduced_to: 39 - symbol: C # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.596140590000000 ] mass: 12.010700 reduced_to: 40 - symbol: C # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.339756480000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.673049420000000 ] mass: 12.010700 reduced_to: 42 - symbol: C # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.570560410000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.390953280000000 ] mass: 12.010700 reduced_to: 44 - symbol: C # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.801273200000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083265730000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.134665960000000 ] mass: 12.010700 reduced_to: 47 - symbol: C # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.980674750000000 ] mass: 12.010700 reduced_to: 48 - symbol: C # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544847790000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262854660000000 ] mass: 12.010700 reduced_to: 50 - symbol: C # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211560810000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852570560000000 ] mass: 12.010700 reduced_to: 52 - symbol: C # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.955084900000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.160246850000000 ] mass: 12.010700 reduced_to: 54 - symbol: C # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.878178890000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647459460000000 ] mass: 12.010700 reduced_to: 56 - symbol: C # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.237148720000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.724366320000000 ] mass: 12.010700 reduced_to: 58 - symbol: C # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.031966210000000 ] mass: 12.010700 reduced_to: 59 - symbol: C # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.185953850000000 ] mass: 12.010700 reduced_to: 60 - symbol: C # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.288461950000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 62 coordinates: [ 0.666666670000000, 0.333333330000000, 0.442251730000000 ] mass: 12.010700 reduced_to: 62 - symbol: C # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.057679550000000 ] mass: 12.010700 reduced_to: 63 - symbol: C # 64 coordinates: [ 0.333333330000000, 0.666666670000000, 0.621850060000000 ] mass: 12.010700 reduced_to: 64 - symbol: C # 65 coordinates: [ 0.666666670000000, 0.333333330000000, 0.493647950000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.108958060000000 ] mass: 12.010700 reduced_to: 66 - symbol: C # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.698757570000000 ] mass: 12.010700 reduced_to: 67 - symbol: C # 68 coordinates: [ 0.333333330000000, 0.666666670000000, 0.775664070000000 ] mass: 12.010700 reduced_to: 68 - symbol: C # 69 coordinates: [ 0.333333330000000, 0.666666670000000, 0.314050100000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 70 coordinates: [ 0.666666670000000, 0.333333330000000, 0.826862840000000 ] mass: 12.010700 reduced_to: 70 - symbol: C # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.006386410000000 ] mass: 12.010700 reduced_to: 71 - symbol: C # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.519257810000000 ] mass: 12.010700 reduced_to: 72 - symbol: C # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.467944410000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 74 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416665450000000 ] mass: 12.010700 reduced_to: 74 - symbol: C # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.929476550000000 ] mass: 12.010700 reduced_to: 75 - symbol: C # 76 coordinates: [ 0.666666670000000, 0.333333330000000, 0.903768680000000 ] mass: 12.010700 reduced_to: 76 - symbol: C # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.365363730000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 78 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749955720000000 ] mass: 12.010700 reduced_to: 78supercell: lattice: - [ 3.080274950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540137490000000, 2.667596360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 98.261757279999998 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.820505700000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205185120000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384595430000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.538489450000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025612080000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230792530000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.461532980000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.435888980000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076903140000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.846149190000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.948708350000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102545950000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.589787230000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666691980000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.564133710000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.153893840000000 ] mass: 28.085500 reduced_to: 16 - 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