# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8dbdcf7b-ab6f-4841-8c78-90a320382316/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 Na3SiSnBO7 / P2_1/m (11) / materials id 772986](https://mdr.nims.go.jp/datasets/f48fdf8e-1dc2-42bb-93f6-14c522ef6cb8) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.306179900000000, 0.000000000000000, -0.032087900000000 ] # a - [ 0.000000000000000, 6.699332930000000, 0.000000000000000 ] # b - [ -0.225597440000000, 0.000000000000000, 9.022021750000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.766317950000000, 0.250000000000000, 0.919009040000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.253877780000000, 0.006997240000000, 0.751429150000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.253877780000000, 0.493002760000000, 0.751429150000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.746122220000000, 0.506997240000000, 0.248570850000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.746122220000000, 0.993002760000000, 0.248570850000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.233682050000000, 0.750000000000000, 0.080990960000000 ] mass: 22.989769 - symbol: Si # 7 coordinates: [ 0.717632560000000, 0.250000000000000, 0.575129800000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.282367440000000, 0.750000000000000, 0.424870200000000 ] mass: 28.085500 - symbol: Sn # 9 coordinates: [ 0.783024430000000, 0.750000000000000, 0.659958110000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.216975570000000, 0.250000000000000, 0.340041890000000 ] mass: 118.710000 - symbol: B # 11 coordinates: [ 0.720578470000000, 0.750000000000000, 0.938754880000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.279421530000000, 0.250000000000000, 0.061245120000000 ] mass: 10.811000 - symbol: O # 13 coordinates: [ 0.321208250000000, 0.250000000000000, 0.915621850000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.959773020000000, 0.750000000000000, 0.875221470000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.523468890000000, 0.750000000000000, 0.828376940000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.794095880000000, 0.058185790000000, 0.679543710000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.794095880000000, 0.441814210000000, 0.679543710000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.409315440000000, 0.250000000000000, 0.539302010000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.139905690000000, 0.750000000000000, 0.582410860000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.860094310000000, 0.250000000000000, 0.417589140000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.590684560000000, 0.750000000000000, 0.460697990000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.205904120000000, 0.558185790000000, 0.320456290000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.205904120000000, 0.941814210000000, 0.320456290000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.476531110000000, 0.250000000000000, 0.171623060000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.040226980000000, 0.250000000000000, 0.124778530000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.678791750000000, 0.750000000000000, 0.084378150000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.188487999820841, 0.000000000000000, 0.004713179751568 ] # a* - [ 0.000000000000000, 0.149268592925415, 0.000000000000000 ] # b* - [ 0.000670380127320, 0.000000000000000, 0.110856664254944 ] # c*unit_cell: lattice: - [ 5.306179900000000, 0.000000000000000, -0.032087900000000 ] # a - [ 0.000000000000000, 6.699332930000000, 0.000000000000000 ] # b - [ -0.225597440000000, 0.000000000000000, 9.022021750000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.766317950000000, 0.250000000000000, 0.919009040000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.253877780000000, 0.006997240000000, 0.751429150000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.253877780000000, 0.493002760000000, 0.751429150000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.746122220000000, 0.506997240000000, 0.248570850000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.746122220000000, 0.993002760000000, 0.248570850000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.233682050000000, 0.750000000000000, 0.080990960000000 ] mass: 22.989769 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.717632560000000, 0.250000000000000, 0.575129800000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.282367440000000, 0.750000000000000, 0.424870200000000 ] mass: 28.085500 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.783024430000000, 0.750000000000000, 0.659958110000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.216975570000000, 0.250000000000000, 0.340041890000000 ] mass: 118.710000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.720578470000000, 0.750000000000000, 0.938754880000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.279421530000000, 0.250000000000000, 0.061245120000000 ] mass: 10.811000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.321208250000000, 0.250000000000000, 0.915621850000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.959773020000000, 0.750000000000000, 0.875221470000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.523468890000000, 0.750000000000000, 0.828376940000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.794095880000000, 0.058185790000000, 0.679543710000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.794095880000000, 0.441814210000000, 0.679543710000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.409315440000000, 0.250000000000000, 0.539302010000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.139905690000000, 0.750000000000000, 0.582410860000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.860094310000000, 0.250000000000000, 0.417589140000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.590684560000000, 0.750000000000000, 0.460697990000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.205904120000000, 0.558185790000000, 0.320456290000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.205904120000000, 0.941814210000000, 0.320456290000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.476531110000000, 0.250000000000000, 0.171623060000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.040226980000000, 0.250000000000000, 0.124778530000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.678791750000000, 0.750000000000000, 0.084378150000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.612359800000000, 0.000000000000000, -0.064175800000000 ] # a - [ 0.000000000000000, 13.398665859999999, 0.000000000000000 ] # b - [ -0.225597440000000, 0.000000000000000, 9.022021750000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.383158975000000, 0.125000000000000, 0.919009040000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.883158975000000, 0.125000000000000, 0.919009040000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.383158975000000, 0.625000000000000, 0.919009040000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.883158975000000, 0.625000000000000, 0.919009040000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.126938890000000, 0.003498620000000, 0.751429150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.626938890000000, 0.003498620000000, 0.751429150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.126938890000000, 0.503498620000000, 0.751429150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.626938890000000, 0.503498620000000, 0.751429150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.126938890000000, 0.246501380000000, 0.751429150000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.626938890000000, 0.246501380000000, 0.751429150000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.126938890000000, 0.746501380000000, 0.751429150000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.626938890000000, 0.746501380000000, 0.751429150000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.373061110000000, 0.253498620000000, 0.248570850000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.873061110000000, 0.253498620000000, 0.248570850000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.373061110000000, 0.753498620000000, 0.248570850000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.873061110000000, 0.753498620000000, 0.248570850000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.373061110000000, 0.496501380000000, 0.248570850000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.873061110000000, 0.496501380000000, 0.248570850000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.373061110000000, 0.996501380000000, 0.248570850000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.873061110000000, 0.996501380000000, 0.248570850000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.116841025000000, 0.375000000000000, 0.080990960000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.616841025000000, 0.375000000000000, 0.080990960000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.116841025000000, 0.875000000000000, 0.080990960000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.616841025000000, 0.875000000000000, 0.080990960000000 ] mass: 22.989769 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.358816280000000, 0.125000000000000, 0.575129800000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.858816280000000, 0.125000000000000, 0.575129800000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.358816280000000, 0.625000000000000, 0.575129800000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.858816280000000, 0.625000000000000, 0.575129800000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.141183720000000, 0.375000000000000, 0.424870200000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.641183720000000, 0.375000000000000, 0.424870200000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.141183720000000, 0.875000000000000, 0.424870200000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.641183720000000, 0.875000000000000, 0.424870200000000 ] mass: 28.085500 reduced_to: 29 - symbol: Sn # 33 coordinates: [ 0.391512215000000, 0.375000000000000, 0.659958110000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.891512215000000, 0.375000000000000, 0.659958110000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.391512215000000, 0.875000000000000, 0.659958110000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.891512215000000, 0.875000000000000, 0.659958110000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.108487785000000, 0.125000000000000, 0.340041890000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.608487785000000, 0.125000000000000, 0.340041890000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.108487785000000, 0.625000000000000, 0.340041890000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.608487785000000, 0.625000000000000, 0.340041890000000 ] mass: 118.710000 reduced_to: 37 - symbol: B # 41 coordinates: [ 0.360289235000000, 0.375000000000000, 0.938754880000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.860289235000000, 0.375000000000000, 0.938754880000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.360289235000000, 0.875000000000000, 0.938754880000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 44 coordinates: [ 0.860289235000000, 0.875000000000000, 0.938754880000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 45 coordinates: [ 0.139710765000000, 0.125000000000000, 0.061245120000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.639710765000000, 0.125000000000000, 0.061245120000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 47 coordinates: [ 0.139710765000000, 0.625000000000000, 0.061245120000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 48 coordinates: [ 0.639710765000000, 0.625000000000000, 0.061245120000000 ] mass: 10.811000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.160604125000000, 0.125000000000000, 0.915621850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.660604125000000, 0.125000000000000, 0.915621850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.160604125000000, 0.625000000000000, 0.915621850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.660604125000000, 0.625000000000000, 0.915621850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.479886510000000, 0.375000000000000, 0.875221470000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.979886510000000, 0.375000000000000, 0.875221470000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.479886510000000, 0.875000000000000, 0.875221470000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.979886510000000, 0.875000000000000, 0.875221470000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.261734445000000, 0.375000000000000, 0.828376940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.761734445000000, 0.375000000000000, 0.828376940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.261734445000000, 0.875000000000000, 0.828376940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.761734445000000, 0.875000000000000, 0.828376940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.397047940000000, 0.029092895000000, 0.679543710000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.897047940000000, 0.029092895000000, 0.679543710000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.397047940000000, 0.529092895000000, 0.679543710000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.897047940000000, 0.529092895000000, 0.679543710000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.397047940000000, 0.220907105000000, 0.679543710000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.897047940000000, 0.220907105000000, 0.679543710000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.397047940000000, 0.720907105000000, 0.679543710000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.897047940000000, 0.720907105000000, 0.679543710000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.204657720000000, 0.125000000000000, 0.539302010000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.704657720000000, 0.125000000000000, 0.539302010000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.204657720000000, 0.625000000000000, 0.539302010000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.704657720000000, 0.625000000000000, 0.539302010000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.069952845000000, 0.375000000000000, 0.582410860000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.569952845000000, 0.375000000000000, 0.582410860000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.069952845000000, 0.875000000000000, 0.582410860000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.569952845000000, 0.875000000000000, 0.582410860000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.430047155000000, 0.125000000000000, 0.417589140000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.930047155000000, 0.125000000000000, 0.417589140000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.430047155000000, 0.625000000000000, 0.417589140000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.930047155000000, 0.625000000000000, 0.417589140000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.295342280000000, 0.375000000000000, 0.460697990000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.795342280000000, 0.375000000000000, 0.460697990000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.295342280000000, 0.875000000000000, 0.460697990000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.795342280000000, 0.875000000000000, 0.460697990000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.102952060000000, 0.279092895000000, 0.320456290000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.602952060000000, 0.279092895000000, 0.320456290000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.102952060000000, 0.779092895000000, 0.320456290000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.602952060000000, 0.779092895000000, 0.320456290000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.102952060000000, 0.470907105000000, 0.320456290000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.602952060000000, 0.470907105000000, 0.320456290000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.102952060000000, 0.970907105000000, 0.320456290000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.602952060000000, 0.970907105000000, 0.320456290000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.238265555000000, 0.125000000000000, 0.171623060000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.738265555000000, 0.125000000000000, 0.171623060000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.238265555000000, 0.625000000000000, 0.171623060000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.738265555000000, 0.625000000000000, 0.171623060000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.020113490000000, 0.125000000000000, 0.124778530000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.520113490000000, 0.125000000000000, 0.124778530000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.020113490000000, 0.625000000000000, 0.124778530000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.520113490000000, 0.625000000000000, 0.124778530000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.339395875000000, 0.375000000000000, 0.084378150000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.839395875000000, 0.375000000000000, 0.084378150000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.339395875000000, 0.875000000000000, 0.084378150000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.839395875000000, 0.875000000000000, 0.084378150000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Na) - [ 1.099996960000000, 0.000000000000000, 0.000652180000000 ] - [ 0.000000000000000, 1.070132230000000, 0.000000000000000 ] - [ -0.010790280000000, 0.000000000000000, 1.248186200000000 ]- # 2 (Na) - [ 1.154406950000000, 0.021417780000000, -0.003249510000000 ] - [ 0.022138420000000, 1.050512140000000, -0.000758320000000 ] - [ 0.007473270000000, 0.053935840000000, 1.066320290000000 ]- # 3 (Na) - [ 1.154406950000000, -0.021417780000000, -0.003249510000000 ] - [ -0.022138420000000, 1.050512140000000, 0.000758320000000 ] - [ 0.007473270000000, -0.053935840000000, 1.066320290000000 ]- # 4 (Na) - [ 1.154406950000000, -0.021417780000000, -0.003249510000000 ] - [ -0.022138420000000, 1.050512140000000, 0.000758320000000 ] - [ 0.007473270000000, -0.053935840000000, 1.066320290000000 ]- # 5 (Na) - [ 1.154406950000000, 0.021417780000000, -0.003249510000000 ] - [ 0.022138420000000, 1.050512140000000, -0.000758320000000 ] - [ 0.007473270000000, 0.053935840000000, 1.066320290000000 ]- # 6 (Na) - [ 1.099996960000000, 0.000000000000000, 0.000652180000000 ] - [ 0.000000000000000, 1.070132230000000, 0.000000000000000 ] - [ -0.010790280000000, 0.000000000000000, 1.248186200000000 ]- # 7 (Si) - [ 3.118125760000000, 0.000000000000000, -0.495109210000000 ] - [ 0.000000000000000, 3.356978500000000, 0.000000000000000 ] - [ 0.488804740000000, 0.000000000000000, 2.822992610000000 ]- # 8 (Si) - [ 3.118125760000001, 0.000000000000000, -0.495109210000000 ] - [ 0.000000000000000, 3.356978500000001, 0.000000000000000 ] - [ 0.488804740000000, 0.000000000000000, 2.822992610000000 ]- # 9 (Sn) - [ 3.546567950000000, 0.000000000000000, 0.086993030000000 ] - [ 0.000000000000000, 4.113325000000000, 0.000000000000000 ] - [ -0.225789550000000, 0.000000000000000, 3.677807390000000 ]- # 10 (Sn) - [ 3.546567950000001, 0.000000000000000, 0.086993030000000 ] - [ 0.000000000000000, 4.113325000000000, 0.000000000000000 ] - [ -0.225789550000000, 0.000000000000000, 3.677807390000000 ]- # 11 (B) - [ 1.813011440000000, 0.000000000000000, -0.182754780000000 ] - [ 0.000000000000000, 0.352409660000000, 0.000000000000000 ] - [ -0.110529250000000, 0.000000000000000, 2.950303100000000 ]- # 12 (B) - [ 1.813011440000000, 0.000000000000000, -0.182754780000000 ] - 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