# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f5e9745-7133-444c-83ed-d491074b50f8/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 / P-4m2 (115) / materials id 600001](https://mdr.nims.go.jp/datasets/e1800637-1268-4cbb-a121-13b7c6f3a427) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-4m2" number: 115 Hall_symbol: "P -4 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.937414430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.937414430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.450566600000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.269205800000000, 0.119350720000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.269205800000000, 0.000000000000000, 0.880649280000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.730794200000000, 0.000000000000000, 0.880649280000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.730794200000000, 0.119350720000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.192449260000000, 0.357005200000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.192449260000000, 0.000000000000000, 0.642994800000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.807550740000000, 0.000000000000000, 0.642994800000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.807550740000000, 0.357005200000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.807973480000000, 0.192026520000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.192026520000000, 0.192026520000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.807973480000000, 0.807973480000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.192026520000000, 0.807973480000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.120812340000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.879187660000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.144145922099683, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.144145922099683, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.155025141512375 ] # c*unit_cell: lattice: - [ 6.937414430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.937414430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.450566600000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.269205800000000, 0.119350720000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.269205800000000, 0.000000000000000, 0.880649280000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.730794200000000, 0.000000000000000, 0.880649280000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.730794200000000, 0.119350720000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.192449260000000, 0.357005200000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.192449260000000, 0.000000000000000, 0.642994800000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.807550740000000, 0.000000000000000, 0.642994800000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.807550740000000, 0.357005200000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.807973480000000, 0.192026520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.192026520000000, 0.192026520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.807973480000000, 0.807973480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.192026520000000, 0.807973480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.120812340000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.879187660000000 ] mass: 15.999400 reduced_to: 15supercell: lattice: - [ 13.874828859999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.874828859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.901133200000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.134602900000000, 0.059675360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.134602900000000, 0.059675360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.634602900000000, 0.059675360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.634602900000000, 0.059675360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.134602900000000, 0.559675360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.134602900000000, 0.559675360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.634602900000000, 0.559675360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.634602900000000, 0.559675360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.134602900000000, 0.000000000000000, 0.440324640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.634602900000000, 0.000000000000000, 0.440324640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.134602900000000, 0.500000000000000, 0.440324640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.634602900000000, 0.500000000000000, 0.440324640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.134602900000000, 0.000000000000000, 0.940324640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.634602900000000, 0.000000000000000, 0.940324640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.134602900000000, 0.500000000000000, 0.940324640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.634602900000000, 0.500000000000000, 0.940324640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.365397100000000, 0.000000000000000, 0.440324640000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.865397100000000, 0.000000000000000, 0.440324640000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.365397100000000, 0.500000000000000, 0.440324640000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.865397100000000, 0.500000000000000, 0.440324640000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.365397100000000, 0.000000000000000, 0.940324640000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.865397100000000, 0.000000000000000, 0.940324640000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 23 coordinates: [ 0.365397100000000, 0.500000000000000, 0.940324640000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 24 coordinates: [ 0.865397100000000, 0.500000000000000, 0.940324640000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.365397100000000, 0.059675360000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.365397100000000, 0.059675360000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.865397100000000, 0.059675360000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.865397100000000, 0.059675360000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.365397100000000, 0.559675360000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.365397100000000, 0.559675360000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.865397100000000, 0.559675360000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.865397100000000, 0.559675360000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.096224630000000, 0.178502600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.096224630000000, 0.178502600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.596224630000000, 0.178502600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.596224630000000, 0.178502600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.096224630000000, 0.678502600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.096224630000000, 0.678502600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.596224630000000, 0.678502600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.596224630000000, 0.678502600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.096224630000000, 0.000000000000000, 0.321497400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.596224630000000, 0.000000000000000, 0.321497400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.096224630000000, 0.500000000000000, 0.321497400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.596224630000000, 0.500000000000000, 0.321497400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.096224630000000, 0.000000000000000, 0.821497400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.596224630000000, 0.000000000000000, 0.821497400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.096224630000000, 0.500000000000000, 0.821497400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.596224630000000, 0.500000000000000, 0.821497400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.403775370000000, 0.000000000000000, 0.321497400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.903775370000000, 0.000000000000000, 0.321497400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.403775370000000, 0.500000000000000, 0.321497400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.903775370000000, 0.500000000000000, 0.321497400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.403775370000000, 0.000000000000000, 0.821497400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.903775370000000, 0.000000000000000, 0.821497400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.403775370000000, 0.500000000000000, 0.821497400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.903775370000000, 0.500000000000000, 0.821497400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.403775370000000, 0.178502600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.403775370000000, 0.178502600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.903775370000000, 0.178502600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.903775370000000, 0.178502600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.403775370000000, 0.678502600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.403775370000000, 0.678502600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.903775370000000, 0.678502600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.903775370000000, 0.678502600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.403986740000000, 0.096013260000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.903986740000000, 0.096013260000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.403986740000000, 0.596013260000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.903986740000000, 0.596013260000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.403986740000000, 0.096013260000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.903986740000000, 0.096013260000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.403986740000000, 0.596013260000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.903986740000000, 0.596013260000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.096013260000000, 0.096013260000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.596013260000000, 0.096013260000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.096013260000000, 0.596013260000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.596013260000000, 0.596013260000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.096013260000000, 0.096013260000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.596013260000000, 0.096013260000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.096013260000000, 0.596013260000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.596013260000000, 0.596013260000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.403986740000000, 0.403986740000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.903986740000000, 0.403986740000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.403986740000000, 0.903986740000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.903986740000000, 0.903986740000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.403986740000000, 0.403986740000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.903986740000000, 0.403986740000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.403986740000000, 0.903986740000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.903986740000000, 0.903986740000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.096013260000000, 0.403986740000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.596013260000000, 0.403986740000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.096013260000000, 0.903986740000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.596013260000000, 0.903986740000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.096013260000000, 0.403986740000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.596013260000000, 0.403986740000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.096013260000000, 0.903986740000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.596013260000000, 0.903986740000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.060406170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.060406170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.060406170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.060406170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.560406170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.560406170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.560406170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.560406170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.439593830000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.439593830000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.439593830000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.439593830000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.939593830000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.939593830000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.939593830000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.939593830000000 ] mass: 15.999400 reduced_to: 113born_effective_charge:- # 1 (Si) - [ 2.468627690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.989732170000000, 0.039972460000000 ] - [ 0.000000000000000, 0.033842100000000, 3.073016720000000 ]- # 2 (Si) - [ 3.989732170000001, 0.000000000000000, -0.039972460000000 ] - [ 0.000000000000000, 2.468627690000000, 0.000000000000000 ] - [ -0.033842100000000, 0.000000000000000, 3.073016720000001 ]- # 3 (Si) - [ 3.989732170000001, 0.000000000000000, 0.039972460000000 ] - [ 0.000000000000000, 2.468627690000000, 0.000000000000000 ] - [ 0.033842100000000, 0.000000000000000, 3.073016720000001 ]- # 4 (Si) - [ 2.468627690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.989732170000001, -0.039972460000000 ] - [ 0.000000000000000, -0.033842100000000, 3.073016720000001 ]- # 5 (Si) - [ 2.497178900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.497178900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.205693490000000 ]- # 6 (O) - [ -0.763353880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.619720240000000, 0.697000310000000 ] - [ 0.000000000000000, 0.835261480000000, -2.302748230000000 ]- # 7 (O) - [ -1.619720240000000, 0.000000000000000, -0.697000310000000 ] - [ 0.000000000000000, -0.763353880000000, 0.000000000000000 ] - [ -0.835261480000000, 0.000000000000000, -2.302748230000000 ]- # 8 (O) - [ -1.619720240000000, 0.000000000000000, 0.697000310000000 ] - [ 0.000000000000000, -0.763353880000000, 0.000000000000000 ] - [ 0.835261480000000, 0.000000000000000, -2.302748230000000 ]- # 9 (O) - [ -0.763353880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.619720240000000, -0.697000310000000 ] - 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