# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d38a1d87-c04a-4405-aa7f-dfbd6808b18d/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 / I4_1/acd (142) / materials id 555165](https://mdr.nims.go.jp/datasets/9736d07e-8542-4862-9c01-7e833fabd48c) ## 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: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.492269570000000, 4.492269570000000, 8.051829274999999 ] # a - [ 4.492269570000000, -4.492269570000000, 8.051829274999999 ] # b - [ 4.492269570000000, 4.492269570000000, -8.051829274999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.561043890000000, 0.229553100000000, 0.228011870000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.770446900000000, 0.998458770000000, 0.331490790000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.188956110000000, 0.020446900000000, 0.271988130000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.270446900000000, 0.938956110000000, 0.771988130000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.688956110000000, 0.416967980000000, 0.168509210000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.001541230000000, 0.333032020000000, 0.771988130000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.083032020000000, 0.811043890000000, 0.831490790000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.248458770000000, 0.520446900000000, 0.831490790000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.666967980000000, 0.438956110000000, 0.668509210000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.479553100000000, 0.311043890000000, 0.728011870000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.748458770000000, 0.916967980000000, 0.728011870000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.166967980000000, 0.498458770000000, 0.228011870000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.501541230000000, 0.729553100000000, 0.668509210000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.979553100000000, 0.251541230000000, 0.168509210000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.583032020000000, 0.751541230000000, 0.271988130000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.061043890000000, 0.833032020000000, 0.331490790000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.365597180000000, 0.603797450000000, 0.411617990000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.057820540000000, 0.146202550000000, 0.261799730000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.873794450000000, 0.373794450000000, 0.247588900000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.376205550000000, 0.123794450000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.396202550000000, 0.807820540000000, 0.761799730000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.192179460000000, 0.953979190000000, 0.588382010000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.384402820000000, 0.646202550000000, 0.088382010000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.623794450000000, 0.623794450000000, 0.747588900000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.126205550000000, 0.626205550000000, 0.752411100000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.625000000000000, 0.883015310000000, 0.758015310000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.373794450000000, 0.126205550000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.692179460000000, 0.103797450000000, 0.238200270000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.633015310000000, 0.375000000000000, 0.758015310000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.896202550000000, 0.134402820000000, 0.588382010000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.203979190000000, 0.942179460000000, 0.088382010000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.616984690000000, 0.875000000000000, 0.241984690000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.116984690000000, 0.875000000000000, 0.741984690000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.133015310000000, 0.375000000000000, 0.258015310000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.865597180000000, 0.453979190000000, 0.761799730000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.703979190000000, 0.615597180000000, 0.261799730000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.853797450000000, 0.115597180000000, 0.911617990000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.546020810000000, 0.307820540000000, 0.411617990000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.123794450000000, 0.376205550000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.884402820000000, 0.796020810000000, 0.738200270000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.557820540000000, 0.296020810000000, 0.911617990000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.626205550000000, 0.873794450000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.353797450000000, 0.442179460000000, 0.738200270000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.046020810000000, 0.634402820000000, 0.238200270000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.125000000000000, 0.366984690000000, 0.741984690000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.125000000000000, 0.866984690000000, 0.241984690000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.625000000000000, 0.383015310000000, 0.258015310000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.876205550000000, 0.876205550000000, 0.252411100000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.111302314388938, 0.062097690217109 ] # a* - [ 0.111302314388938, 0.000000000000000, 0.062097690217109 ] # b* - [ 0.111302314388938, 0.111302314388938, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.984539140000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.984539140000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.103658549999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.948260540000000, 0.279751330000000, 0.281292560000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.779751330000000, 0.551739460000000, 0.218707440000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.551739460000000, 0.720248670000000, 0.468707440000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.720248670000000, 0.051739460000000, 0.218707440000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.948260540000000, 0.220248670000000, 0.468707440000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.051739460000000, 0.720248670000000, 0.281292560000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.279751330000000, 0.551739460000000, 0.531292560000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.051739460000000, 0.779751330000000, 0.468707440000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.220248670000000, 0.448260540000000, 0.218707440000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.779751330000000, 0.948260540000000, 0.531292560000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.448260540000000, 0.279751330000000, 0.468707440000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.279751330000000, 0.948260540000000, 0.218707440000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.448260540000000, 0.220248670000000, 0.281292560000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.720248670000000, 0.448260540000000, 0.531292560000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.220248670000000, 0.051739460000000, 0.531292560000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.551739460000000, 0.779751330000000, 0.281292560000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.448260540000000, 0.779751330000000, 0.781292560000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.279751330000000, 0.051739460000000, 0.718707440000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 19 coordinates: [ 0.051739460000000, 0.220248670000000, 0.968707440000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 20 coordinates: [ 0.220248670000000, 0.551739460000000, 0.718707440000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 21 coordinates: [ 0.448260540000000, 0.720248670000000, 0.968707440000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.551739460000000, 0.220248670000000, 0.781292560000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 23 coordinates: [ 0.779751330000000, 0.051739460000000, 0.031292560000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 24 coordinates: [ 0.551739460000000, 0.279751330000000, 0.968707440000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 25 coordinates: [ 0.720248670000000, 0.948260540000000, 0.718707440000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.279751330000000, 0.448260540000000, 0.031292560000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 27 coordinates: [ 0.948260540000000, 0.779751330000000, 0.968707440000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 28 coordinates: [ 0.779751330000000, 0.448260540000000, 0.718707440000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 29 coordinates: [ 0.948260540000000, 0.720248670000000, 0.781292560000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 30 coordinates: [ 0.220248670000000, 0.948260540000000, 0.031292560000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 31 coordinates: [ 0.720248670000000, 0.551739460000000, 0.031292560000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 32 coordinates: [ 0.051739460000000, 0.279751330000000, 0.781292560000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 33 coordinates: [ 0.324909130000000, 0.086708860000000, 0.278888320000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.675090870000000, 0.586708860000000, 0.471111680000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.873794450000000, 0.373794450000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.873794450000000, 0.126205550000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.586708860000000, 0.175090870000000, 0.221111680000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.675090870000000, 0.913291140000000, 0.278888320000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.175090870000000, 0.913291140000000, 0.471111680000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.373794450000000, 0.373794450000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.126205550000000, 0.626205550000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.508015310000000, 0.250000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.626205550000000, 0.873794450000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.824909130000000, 0.413291140000000, 0.278888320000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.508015310000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.913291140000000, 0.675090870000000, 0.221111680000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.413291140000000, 0.675090870000000, 0.528888320000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.491984690000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.750000000000000, 0.991984690000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.250000000000000, 0.008015310000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.175090870000000, 0.586708860000000, 0.278888320000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.086708860000000, 0.175090870000000, 0.528888320000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.586708860000000, 0.324909130000000, 0.528888320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.086708860000000, 0.324909130000000, 0.221111680000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.126205550000000, 0.873794450000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.324909130000000, 0.413291140000000, 0.471111680000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.824909130000000, 0.086708860000000, 0.471111680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.373794450000000, 0.126205550000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.913291140000000, 0.824909130000000, 0.528888320000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.413291140000000, 0.824909130000000, 0.221111680000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.991984690000000, 0.750000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.491984690000000, 0.750000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.008015310000000, 0.250000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.626205550000000, 0.626205550000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.824909130000000, 0.586708860000000, 0.778888320000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.175090870000000, 0.086708860000000, 0.971111680000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 67 coordinates: [ 0.373794450000000, 0.873794450000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 68 coordinates: [ 0.373794450000000, 0.626205550000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 69 coordinates: [ 0.086708860000000, 0.675090870000000, 0.721111680000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.175090870000000, 0.413291140000000, 0.778888320000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 71 coordinates: [ 0.675090870000000, 0.413291140000000, 0.971111680000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 72 coordinates: [ 0.873794450000000, 0.873794450000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 73 coordinates: [ 0.626205550000000, 0.126205550000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.008015310000000, 0.750000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 75 coordinates: [ 0.126205550000000, 0.373794450000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 76 coordinates: [ 0.324909130000000, 0.913291140000000, 0.778888320000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 77 coordinates: [ 0.750000000000000, 0.008015310000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.413291140000000, 0.175090870000000, 0.721111680000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 79 coordinates: [ 0.913291140000000, 0.175090870000000, 0.028888320000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 80 coordinates: [ 0.250000000000000, 0.991984690000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.491984690000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.508015310000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 83 coordinates: [ 0.675090870000000, 0.086708860000000, 0.778888320000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 84 coordinates: [ 0.586708860000000, 0.675090870000000, 0.028888320000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 85 coordinates: [ 0.086708860000000, 0.824909130000000, 0.028888320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.586708860000000, 0.824909130000000, 0.721111680000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 87 coordinates: [ 0.626205550000000, 0.373794450000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.824909130000000, 0.913291140000000, 0.971111680000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 89 coordinates: [ 0.324909130000000, 0.586708860000000, 0.971111680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.873794450000000, 0.626205550000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 91 coordinates: [ 0.413291140000000, 0.324909130000000, 0.028888320000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.913291140000000, 0.324909130000000, 0.721111680000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 93 coordinates: [ 0.491984690000000, 0.250000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.991984690000000, 0.250000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 95 coordinates: [ 0.508015310000000, 0.750000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.126205550000000, 0.126205550000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 8.984539140000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.984539140000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.103658549999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.948260540000000, 0.279751330000000, 0.281292560000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.779751330000000, 0.551739460000000, 0.218707440000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.551739460000000, 0.720248670000000, 0.468707440000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.720248670000000, 0.051739460000000, 0.218707440000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.948260540000000, 0.220248670000000, 0.468707440000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.051739460000000, 0.720248670000000, 0.281292560000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.279751330000000, 0.551739460000000, 0.531292560000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.051739460000000, 0.779751330000000, 0.468707440000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.220248670000000, 0.448260540000000, 0.218707440000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.779751330000000, 0.948260540000000, 0.531292560000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.448260540000000, 0.279751330000000, 0.468707440000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.279751330000000, 0.948260540000000, 0.218707440000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.448260540000000, 0.220248670000000, 0.281292560000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.720248670000000, 0.448260540000000, 0.531292560000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.220248670000000, 0.051739460000000, 0.531292560000000 ] mass: 28.085500 reduced_to: 15 - 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