# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c125fef-4e7f-4c65-8733-d6465ec1f5ed/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 / Pmma (51) / materials id 639463](https://mdr.nims.go.jp/datasets/6b2dab6a-64c8-436e-acfe-d7147eb628be) ## 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: "Pmma" number: 51 Hall_symbol: "-P 2a 2a"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.262341120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.499704670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.146690209999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.209968040000000, 0.105891180000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.790031960000000, 0.894108820000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.750000000000000, 0.209968040000000, 0.894108820000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.250000000000000, 0.790031960000000, 0.105891180000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.386513480000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.613486520000000 ] mass: 28.085500 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.260504960000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.739495040000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.739495040000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.260504960000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.152281080000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.847718920000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.321836730000000, 0.274571120000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.678163270000000, 0.725428880000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.750000000000000, 0.321836730000000, 0.725428880000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.250000000000000, 0.678163270000000, 0.274571120000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.190029490144493, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133338583851196, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.122749236097441 ] # c*unit_cell: lattice: - [ 5.262341120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.499704670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.146690209999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.209968040000000, 0.105891180000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.790031960000000, 0.894108820000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.750000000000000, 0.209968040000000, 0.894108820000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.250000000000000, 0.790031960000000, 0.105891180000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.386513480000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.613486520000000 ] mass: 28.085500 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.260504960000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.739495040000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.739495040000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.260504960000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.152281080000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.847718920000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.321836730000000, 0.274571120000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.678163270000000, 0.725428880000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.750000000000000, 0.321836730000000, 0.725428880000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.250000000000000, 0.678163270000000, 0.274571120000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.524682240000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.999409340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.293380419999998 ] # c points: - symbol: Si # 1 coordinates: [ 0.125000000000000, 0.104984020000000, 0.052945590000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.625000000000000, 0.104984020000000, 0.052945590000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.125000000000000, 0.604984020000000, 0.052945590000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.625000000000000, 0.604984020000000, 0.052945590000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.125000000000000, 0.104984020000000, 0.552945590000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.625000000000000, 0.104984020000000, 0.552945590000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.125000000000000, 0.604984020000000, 0.552945590000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.625000000000000, 0.604984020000000, 0.552945590000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.375000000000000, 0.395015980000000, 0.447054410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.875000000000000, 0.395015980000000, 0.447054410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.375000000000000, 0.895015980000000, 0.447054410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.875000000000000, 0.895015980000000, 0.447054410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.375000000000000, 0.395015980000000, 0.947054410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.875000000000000, 0.395015980000000, 0.947054410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.375000000000000, 0.895015980000000, 0.947054410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.875000000000000, 0.895015980000000, 0.947054410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.375000000000000, 0.104984020000000, 0.447054410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.875000000000000, 0.104984020000000, 0.447054410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.375000000000000, 0.604984020000000, 0.447054410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.875000000000000, 0.604984020000000, 0.447054410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.375000000000000, 0.104984020000000, 0.947054410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.875000000000000, 0.104984020000000, 0.947054410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 23 coordinates: [ 0.375000000000000, 0.604984020000000, 0.947054410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 24 coordinates: [ 0.875000000000000, 0.604984020000000, 0.947054410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 25 coordinates: [ 0.125000000000000, 0.395015980000000, 0.052945590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.625000000000000, 0.395015980000000, 0.052945590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.125000000000000, 0.895015980000000, 0.052945590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.625000000000000, 0.895015980000000, 0.052945590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.125000000000000, 0.395015980000000, 0.552945590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.625000000000000, 0.395015980000000, 0.552945590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.125000000000000, 0.895015980000000, 0.552945590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.625000000000000, 0.895015980000000, 0.552945590000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 33 coordinates: [ 0.125000000000000, 0.250000000000000, 0.193256740000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.625000000000000, 0.250000000000000, 0.193256740000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.125000000000000, 0.750000000000000, 0.193256740000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.625000000000000, 0.750000000000000, 0.193256740000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.125000000000000, 0.250000000000000, 0.693256740000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.625000000000000, 0.250000000000000, 0.693256740000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.125000000000000, 0.750000000000000, 0.693256740000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.625000000000000, 0.750000000000000, 0.693256740000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.375000000000000, 0.250000000000000, 0.306743260000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.875000000000000, 0.250000000000000, 0.306743260000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.375000000000000, 0.750000000000000, 0.306743260000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.875000000000000, 0.750000000000000, 0.306743260000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.375000000000000, 0.250000000000000, 0.806743260000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 46 coordinates: [ 0.875000000000000, 0.250000000000000, 0.806743260000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 47 coordinates: [ 0.375000000000000, 0.750000000000000, 0.806743260000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 48 coordinates: [ 0.875000000000000, 0.750000000000000, 0.806743260000000 ] mass: 28.085500 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.130252480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.130252480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.630252480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.630252480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.130252480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.130252480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.630252480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.630252480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.369747520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.369747520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.869747520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.869747520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.369747520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.369747520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.869747520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.869747520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.369747520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.369747520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.869747520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.869747520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.369747520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.369747520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.869747520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.869747520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.130252480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.130252480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.630252480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.630252480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.130252480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.130252480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.630252480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.630252480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.125000000000000, 0.000000000000000, 0.076140540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.625000000000000, 0.000000000000000, 0.076140540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.125000000000000, 0.500000000000000, 0.076140540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.625000000000000, 0.500000000000000, 0.076140540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.125000000000000, 0.000000000000000, 0.576140540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.625000000000000, 0.000000000000000, 0.576140540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.125000000000000, 0.500000000000000, 0.576140540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.625000000000000, 0.500000000000000, 0.576140540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.375000000000000, 0.000000000000000, 0.423859460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.875000000000000, 0.000000000000000, 0.423859460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.375000000000000, 0.500000000000000, 0.423859460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.875000000000000, 0.500000000000000, 0.423859460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.375000000000000, 0.000000000000000, 0.923859460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.875000000000000, 0.000000000000000, 0.923859460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.375000000000000, 0.500000000000000, 0.923859460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.875000000000000, 0.500000000000000, 0.923859460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.125000000000000, 0.160918365000000, 0.137285560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.625000000000000, 0.160918365000000, 0.137285560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.125000000000000, 0.660918365000000, 0.137285560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.625000000000000, 0.660918365000000, 0.137285560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.125000000000000, 0.160918365000000, 0.637285560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.625000000000000, 0.160918365000000, 0.637285560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.125000000000000, 0.660918365000000, 0.637285560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.625000000000000, 0.660918365000000, 0.637285560000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.375000000000000, 0.339081635000000, 0.362714440000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.875000000000000, 0.339081635000000, 0.362714440000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.375000000000000, 0.839081635000000, 0.362714440000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.875000000000000, 0.839081635000000, 0.362714440000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.375000000000000, 0.339081635000000, 0.862714440000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.875000000000000, 0.339081635000000, 0.862714440000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.375000000000000, 0.839081635000000, 0.862714440000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.875000000000000, 0.839081635000000, 0.862714440000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.375000000000000, 0.160918365000000, 0.362714440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.875000000000000, 0.160918365000000, 0.362714440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.375000000000000, 0.660918365000000, 0.362714440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.875000000000000, 0.660918365000000, 0.362714440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.375000000000000, 0.160918365000000, 0.862714440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.875000000000000, 0.160918365000000, 0.862714440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.375000000000000, 0.660918365000000, 0.862714440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.875000000000000, 0.660918365000000, 0.862714440000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.125000000000000, 0.339081635000000, 0.137285560000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.625000000000000, 0.339081635000000, 0.137285560000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.125000000000000, 0.839081635000000, 0.137285560000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.625000000000000, 0.839081635000000, 0.137285560000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.125000000000000, 0.339081635000000, 0.637285560000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.625000000000000, 0.339081635000000, 0.637285560000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.125000000000000, 0.839081635000000, 0.637285560000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.625000000000000, 0.839081635000000, 0.637285560000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 131 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 137 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 140 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 142 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 143 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 144 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 137born_effective_charge:- # 1 (Si) - [ 3.404865600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.427156760000000, 0.501278090000000 ] - [ 0.000000000000000, 0.329945630000000, 2.930135550000000 ]- # 2 (Si) - [ 3.404865600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.427156760000000, 0.501278090000000 ] - [ 0.000000000000000, 0.329945630000000, 2.930135550000000 ]- # 3 (Si) - 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