# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88cb8430-6196-44f9-9411-6414834187fa/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 SiO2 / Fm-3m (225) / materials id 600023](https://mdr.nims.go.jp/datasets/a98a6694-4fb0-4048-b309-0688cabd7572) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 6.821083945000000, 6.821083945000000 ] # a - [ 6.821083945000000, 0.000000000000000, 6.821083945000000 ] # b - [ 6.821083945000000, 6.821083945000000, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.885844860000000, 0.342465420000000, 0.885844860000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.657534580000000, 0.114155140000000, 0.114155140000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.114155140000000, 0.114155140000000, 0.114155140000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.114155140000000, 0.114155140000000, 0.657534580000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.885844860000000, 0.885844860000000, 0.885844860000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.885844860000000, 0.885844860000000, 0.342465420000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.342465420000000, 0.885844860000000, 0.885844860000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.114155140000000, 0.657534580000000, 0.114155140000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.275602080000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.724397920000000, 0.275602080000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.275602080000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.275602080000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.275602080000000, 0.724397920000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.275602080000000, 0.000000000000000, 0.724397920000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.724397920000000, 0.000000000000000, 0.275602080000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.724397920000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.724397920000000, 0.275602080000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.275602080000000, 0.724397920000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.724397920000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.724397920000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.818075400000000, 0.545773800000000, 0.818075400000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.454226200000000, 0.181924600000000, 0.181924600000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.181924600000000, 0.181924600000000, 0.181924600000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.181924600000000, 0.181924600000000, 0.454226200000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.818075400000000, 0.818075400000000, 0.818075400000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.818075400000000, 0.818075400000000, 0.545773800000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.545773800000000, 0.818075400000000, 0.818075400000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.181924600000000, 0.454226200000000, 0.181924600000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.073302132627544, 0.073302132627544, 0.073302132627544 ] # a* - [ 0.073302132627544, -0.073302132627544, 0.073302132627544 ] # b* - [ 0.073302132627544, 0.073302132627544, -0.073302132627544 ] # c*unit_cell: lattice: - [ 13.642167890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.642167890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.642167890000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.114155140000000, 0.385844860000000, 0.614155140000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.114155140000000, 0.385844860000000, 0.385844860000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.114155140000000, 0.114155140000000, 0.114155140000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.385844860000000, 0.385844860000000, 0.114155140000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.385844860000000, 0.385844860000000, 0.885844860000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.114155140000000, 0.114155140000000, 0.885844860000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.385844860000000, 0.114155140000000, 0.614155140000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.385844860000000, 0.114155140000000, 0.385844860000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.114155140000000, 0.885844860000000, 0.114155140000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.114155140000000, 0.885844860000000, 0.885844860000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 13 coordinates: [ 0.114155140000000, 0.614155140000000, 0.614155140000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 14 coordinates: [ 0.385844860000000, 0.885844860000000, 0.614155140000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 15 coordinates: [ 0.385844860000000, 0.885844860000000, 0.385844860000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 16 coordinates: [ 0.114155140000000, 0.614155140000000, 0.385844860000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 17 coordinates: [ 0.385844860000000, 0.614155140000000, 0.114155140000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 18 coordinates: [ 0.385844860000000, 0.614155140000000, 0.885844860000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 20 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 21 coordinates: [ 0.614155140000000, 0.385844860000000, 0.114155140000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.614155140000000, 0.385844860000000, 0.885844860000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 23 coordinates: [ 0.614155140000000, 0.114155140000000, 0.614155140000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 24 coordinates: [ 0.885844860000000, 0.385844860000000, 0.614155140000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 25 coordinates: [ 0.885844860000000, 0.385844860000000, 0.385844860000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 26 coordinates: [ 0.614155140000000, 0.114155140000000, 0.385844860000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 27 coordinates: [ 0.885844860000000, 0.114155140000000, 0.114155140000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 28 coordinates: [ 0.885844860000000, 0.114155140000000, 0.885844860000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 31 coordinates: [ 0.614155140000000, 0.885844860000000, 0.614155140000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 32 coordinates: [ 0.614155140000000, 0.885844860000000, 0.385844860000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 33 coordinates: [ 0.614155140000000, 0.614155140000000, 0.114155140000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 34 coordinates: [ 0.885844860000000, 0.885844860000000, 0.114155140000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 35 coordinates: [ 0.885844860000000, 0.885844860000000, 0.885844860000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 36 coordinates: [ 0.614155140000000, 0.614155140000000, 0.885844860000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 37 coordinates: [ 0.885844860000000, 0.614155140000000, 0.614155140000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 38 coordinates: [ 0.885844860000000, 0.614155140000000, 0.385844860000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 39 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: O # 41 coordinates: [ 0.137801040000000, 0.000000000000000, 0.137801040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.637801040000000, 0.362198960000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.137801040000000, 0.137801040000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.137801040000000, 0.137801040000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.362198960000000, 0.637801040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.362198960000000, 0.000000000000000, 0.637801040000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.137801040000000, 0.000000000000000, 0.862198960000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.362198960000000, 0.362198960000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.500000000000000, 0.137801040000000, 0.362198960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.362198960000000, 0.137801040000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.362198960000000, 0.362198960000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.362198960000000, 0.000000000000000, 0.362198960000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.181924600000000, 0.318075400000000, 0.681924600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.181924600000000, 0.318075400000000, 0.318075400000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.181924600000000, 0.181924600000000, 0.181924600000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.318075400000000, 0.318075400000000, 0.181924600000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.318075400000000, 0.318075400000000, 0.818075400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.181924600000000, 0.181924600000000, 0.818075400000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.318075400000000, 0.181924600000000, 0.681924600000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.318075400000000, 0.181924600000000, 0.318075400000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.137801040000000, 0.500000000000000, 0.637801040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 62 coordinates: [ 0.637801040000000, 0.862198960000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 63 coordinates: [ 0.137801040000000, 0.637801040000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.637801040000000, 0.637801040000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.862198960000000, 0.137801040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 66 coordinates: [ 0.362198960000000, 0.500000000000000, 0.137801040000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 67 coordinates: [ 0.137801040000000, 0.500000000000000, 0.362198960000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 68 coordinates: [ 0.362198960000000, 0.862198960000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 69 coordinates: [ 0.500000000000000, 0.637801040000000, 0.862198960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 70 coordinates: [ 0.362198960000000, 0.637801040000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.862198960000000, 0.862198960000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 72 coordinates: [ 0.362198960000000, 0.500000000000000, 0.862198960000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 73 coordinates: [ 0.181924600000000, 0.818075400000000, 0.181924600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 74 coordinates: [ 0.181924600000000, 0.818075400000000, 0.818075400000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 75 coordinates: [ 0.181924600000000, 0.681924600000000, 0.681924600000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 76 coordinates: [ 0.318075400000000, 0.818075400000000, 0.681924600000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 77 coordinates: [ 0.318075400000000, 0.818075400000000, 0.318075400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 78 coordinates: [ 0.181924600000000, 0.681924600000000, 0.318075400000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 79 coordinates: [ 0.318075400000000, 0.681924600000000, 0.181924600000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 80 coordinates: [ 0.318075400000000, 0.681924600000000, 0.818075400000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 81 coordinates: [ 0.637801040000000, 0.000000000000000, 0.637801040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 82 coordinates: [ 0.137801040000000, 0.362198960000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 83 coordinates: [ 0.637801040000000, 0.137801040000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.137801040000000, 0.637801040000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 85 coordinates: [ 0.500000000000000, 0.362198960000000, 0.137801040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 86 coordinates: [ 0.862198960000000, 0.000000000000000, 0.137801040000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 87 coordinates: [ 0.637801040000000, 0.000000000000000, 0.362198960000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 88 coordinates: [ 0.862198960000000, 0.362198960000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.137801040000000, 0.862198960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 90 coordinates: [ 0.862198960000000, 0.137801040000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 91 coordinates: [ 0.500000000000000, 0.362198960000000, 0.862198960000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 92 coordinates: [ 0.862198960000000, 0.000000000000000, 0.862198960000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 93 coordinates: [ 0.681924600000000, 0.318075400000000, 0.181924600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 94 coordinates: [ 0.681924600000000, 0.318075400000000, 0.818075400000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 95 coordinates: [ 0.681924600000000, 0.181924600000000, 0.681924600000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 96 coordinates: [ 0.818075400000000, 0.318075400000000, 0.681924600000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 97 coordinates: [ 0.818075400000000, 0.318075400000000, 0.318075400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 98 coordinates: [ 0.681924600000000, 0.181924600000000, 0.318075400000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 99 coordinates: [ 0.818075400000000, 0.181924600000000, 0.181924600000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 100 coordinates: [ 0.818075400000000, 0.181924600000000, 0.818075400000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 101 coordinates: [ 0.637801040000000, 0.500000000000000, 0.137801040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 102 coordinates: [ 0.137801040000000, 0.862198960000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 103 coordinates: [ 0.637801040000000, 0.637801040000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.637801040000000, 0.137801040000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 105 coordinates: [ 0.500000000000000, 0.862198960000000, 0.637801040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 106 coordinates: [ 0.862198960000000, 0.500000000000000, 0.637801040000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 107 coordinates: [ 0.637801040000000, 0.500000000000000, 0.862198960000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 108 coordinates: [ 0.862198960000000, 0.862198960000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.637801040000000, 0.362198960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 110 coordinates: [ 0.862198960000000, 0.637801040000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 111 coordinates: [ 0.500000000000000, 0.862198960000000, 0.362198960000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 112 coordinates: [ 0.862198960000000, 0.500000000000000, 0.362198960000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 113 coordinates: [ 0.681924600000000, 0.818075400000000, 0.681924600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 114 coordinates: [ 0.681924600000000, 0.818075400000000, 0.318075400000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 115 coordinates: [ 0.681924600000000, 0.681924600000000, 0.181924600000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 116 coordinates: [ 0.818075400000000, 0.818075400000000, 0.181924600000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 117 coordinates: [ 0.818075400000000, 0.818075400000000, 0.818075400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 118 coordinates: [ 0.681924600000000, 0.681924600000000, 0.818075400000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 119 coordinates: [ 0.818075400000000, 0.681924600000000, 0.681924600000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 120 coordinates: [ 0.818075400000000, 0.681924600000000, 0.318075400000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 13.642167890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.642167890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.642167890000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.114155140000000, 0.385844860000000, 0.614155140000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.114155140000000, 0.385844860000000, 0.385844860000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.114155140000000, 0.114155140000000, 0.114155140000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.385844860000000, 0.385844860000000, 0.114155140000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.385844860000000, 0.385844860000000, 0.885844860000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.114155140000000, 0.114155140000000, 0.885844860000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.385844860000000, 0.114155140000000, 0.614155140000000 ] mass: 28.085500 reduced_to: 7 - 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