# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/415060bf-2384-4e8e-854c-2a36216ea580/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 / Ama2 (40) / materials id 554573](https://mdr.nims.go.jp/datasets/b9d4a9e4-4912-4940-9c93-ce19c5376bb0) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.356287529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.429032180000000, 2.514219765000000 ] # b - [ 0.000000000000000, -4.429032180000000, 2.514219765000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.062636440000000, 0.660280840000000, 0.330710520000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.562636440000000, 0.330710520000000, 0.660280840000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.437363560000000, 0.660280840000000, 0.330710520000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.937363560000000, 0.330710520000000, 0.660280840000000 ] mass: 28.085500 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.401349130000000, 0.401349130000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.459876500000000, 0.534792860000000, 0.969634700000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.750000000000000, 0.417984760000000, 0.734479140000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.540123500000000, 0.969634700000000, 0.534792860000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.734479140000000, 0.417984760000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.959876500000000, 0.969634700000000, 0.534792860000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.401349130000000, 0.401349130000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.040123500000000, 0.534792860000000, 0.969634700000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.119670367541793, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112891480503987, 0.198868852659744 ] # b* - [ 0.000000000000000, -0.112891480503987, 0.198868852659744 ] # c*unit_cell: lattice: - [ 8.356287529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.858064360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.028439530000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.062636440000000, 0.164785160000000, 0.495495680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.562636440000000, 0.335214840000000, 0.995495680000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.437363560000000, 0.164785160000000, 0.495495680000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.937363560000000, 0.335214840000000, 0.995495680000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.062636440000000, 0.664785160000000, 0.995495680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.562636440000000, 0.835214840000000, 0.495495680000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 7 coordinates: [ 0.437363560000000, 0.664785160000000, 0.995495680000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 8 coordinates: [ 0.937363560000000, 0.835214840000000, 0.495495680000000 ] mass: 28.085500 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.401349130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.459876500000000, 0.282579080000000, 0.252213780000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.750000000000000, 0.341752810000000, 0.076231950000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.540123500000000, 0.217420920000000, 0.752213780000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.158247190000000, 0.576231950000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.959876500000000, 0.217420920000000, 0.752213780000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.401349130000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.040123500000000, 0.282579080000000, 0.252213780000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.901349130000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.459876500000000, 0.782579080000000, 0.752213780000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.750000000000000, 0.841752810000000, 0.576231950000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.540123500000000, 0.717420920000000, 0.252213780000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.250000000000000, 0.658247190000000, 0.076231950000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.959876500000000, 0.717420920000000, 0.252213780000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.901349130000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.040123500000000, 0.782579080000000, 0.752213780000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 16.712575059999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.858064360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.056879060000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.031318220000000, 0.164785160000000, 0.247747840000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.531318220000000, 0.164785160000000, 0.247747840000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.031318220000000, 0.164785160000000, 0.747747840000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.531318220000000, 0.164785160000000, 0.747747840000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.281318220000000, 0.335214840000000, 0.497747840000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.781318220000000, 0.335214840000000, 0.497747840000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.281318220000000, 0.335214840000000, 0.997747840000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.781318220000000, 0.335214840000000, 0.997747840000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.218681780000000, 0.164785160000000, 0.247747840000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.718681780000000, 0.164785160000000, 0.247747840000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.218681780000000, 0.164785160000000, 0.747747840000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.718681780000000, 0.164785160000000, 0.747747840000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.468681780000000, 0.335214840000000, 0.497747840000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.968681780000000, 0.335214840000000, 0.497747840000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.468681780000000, 0.335214840000000, 0.997747840000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.968681780000000, 0.335214840000000, 0.997747840000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.031318220000000, 0.664785160000000, 0.497747840000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.531318220000000, 0.664785160000000, 0.497747840000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.031318220000000, 0.664785160000000, 0.997747840000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.531318220000000, 0.664785160000000, 0.997747840000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.281318220000000, 0.835214840000000, 0.247747840000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.781318220000000, 0.835214840000000, 0.247747840000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 23 coordinates: [ 0.281318220000000, 0.835214840000000, 0.747747840000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 24 coordinates: [ 0.781318220000000, 0.835214840000000, 0.747747840000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 25 coordinates: [ 0.218681780000000, 0.664785160000000, 0.497747840000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.718681780000000, 0.664785160000000, 0.497747840000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 27 coordinates: [ 0.218681780000000, 0.664785160000000, 0.997747840000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 28 coordinates: [ 0.718681780000000, 0.664785160000000, 0.997747840000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 29 coordinates: [ 0.468681780000000, 0.835214840000000, 0.247747840000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 30 coordinates: [ 0.968681780000000, 0.835214840000000, 0.247747840000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 31 coordinates: [ 0.468681780000000, 0.835214840000000, 0.747747840000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 32 coordinates: [ 0.968681780000000, 0.835214840000000, 0.747747840000000 ] mass: 28.085500 reduced_to: 13 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200674565000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.200674565000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700674565000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.700674565000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.229938250000000, 0.282579080000000, 0.126106890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.729938250000000, 0.282579080000000, 0.126106890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.229938250000000, 0.282579080000000, 0.626106890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.729938250000000, 0.282579080000000, 0.626106890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.375000000000000, 0.341752810000000, 0.038115975000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.875000000000000, 0.341752810000000, 0.038115975000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.375000000000000, 0.341752810000000, 0.538115975000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.875000000000000, 0.341752810000000, 0.538115975000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.270061750000000, 0.217420920000000, 0.376106890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.770061750000000, 0.217420920000000, 0.376106890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.270061750000000, 0.217420920000000, 0.876106890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.770061750000000, 0.217420920000000, 0.876106890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.125000000000000, 0.158247190000000, 0.288115975000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.625000000000000, 0.158247190000000, 0.288115975000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.125000000000000, 0.158247190000000, 0.788115975000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.625000000000000, 0.158247190000000, 0.788115975000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.479938250000000, 0.217420920000000, 0.376106890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.979938250000000, 0.217420920000000, 0.376106890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.479938250000000, 0.217420920000000, 0.876106890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.979938250000000, 0.217420920000000, 0.876106890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.200674565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.200674565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.000000000000000, 0.700674565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.000000000000000, 0.700674565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.020061750000000, 0.282579080000000, 0.126106890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.520061750000000, 0.282579080000000, 0.126106890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.020061750000000, 0.282579080000000, 0.626106890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.520061750000000, 0.282579080000000, 0.626106890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.500000000000000, 0.450674565000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.450674565000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.950674565000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.950674565000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.229938250000000, 0.782579080000000, 0.376106890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.729938250000000, 0.782579080000000, 0.376106890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.229938250000000, 0.782579080000000, 0.876106890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 72 coordinates: [ 0.729938250000000, 0.782579080000000, 0.876106890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 73 coordinates: [ 0.375000000000000, 0.841752810000000, 0.288115975000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.875000000000000, 0.841752810000000, 0.288115975000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.375000000000000, 0.841752810000000, 0.788115975000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.875000000000000, 0.841752810000000, 0.788115975000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.270061750000000, 0.717420920000000, 0.126106890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.770061750000000, 0.717420920000000, 0.126106890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.270061750000000, 0.717420920000000, 0.626106890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.770061750000000, 0.717420920000000, 0.626106890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.125000000000000, 0.658247190000000, 0.038115975000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.625000000000000, 0.658247190000000, 0.038115975000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.125000000000000, 0.658247190000000, 0.538115975000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.625000000000000, 0.658247190000000, 0.538115975000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.479938250000000, 0.717420920000000, 0.126106890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.979938250000000, 0.717420920000000, 0.126106890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.479938250000000, 0.717420920000000, 0.626106890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.979938250000000, 0.717420920000000, 0.626106890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.250000000000000, 0.500000000000000, 0.450674565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.750000000000000, 0.500000000000000, 0.450674565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.950674565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.950674565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.020061750000000, 0.782579080000000, 0.376106890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.520061750000000, 0.782579080000000, 0.376106890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.020061750000000, 0.782579080000000, 0.876106890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.520061750000000, 0.782579080000000, 0.876106890000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Si) - [ 3.345414120000000, -0.024152130000000, 0.278511630000000 ] - [ -0.005200710000000, 3.319987460000001, 0.217427910000000 ] - [ -0.282239060000000, -0.267213920000000, 3.297441010000000 ]- # 2 (Si) - [ 3.345414120000000, 0.024152130000000, 0.278511630000000 ] - [ 0.005200710000000, 3.319987460000001, -0.217427910000000 ] - [ -0.282239060000000, 0.267213920000000, 3.297441010000000 ]- # 3 (Si) - [ 3.345414120000000, 0.024152130000000, -0.278511630000000 ] - [ 0.005200710000000, 3.319987460000001, 0.217427910000000 ] - [ 0.282239060000000, -0.267213920000000, 3.297441010000000 ]- # 4 (Si) - [ 3.345414120000000, -0.024152130000000, -0.278511630000000 ] - [ -0.005200710000000, 3.319987460000001, -0.217427910000000 ] - [ 0.282239060000000, 0.267213920000000, 3.297441010000000 ]- # 5 (O) - [ -1.219457260000000, -0.592214060000000, -0.000000000000000 ] - [ -0.580299460000000, -2.689681210000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.057571060000000 ]- # 6 (O) - [ -1.255147710000000, -0.291883050000000, 0.516145050000000 ] - [ -0.280812620000000, -1.469121380000000, 0.736029800000000 ] - [ 0.512101940000000, 0.756512350000000, -2.247374640000000 ]- # 7 (O) - [ -2.961075570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.012050950000000, 0.034965570000000 ] - [ 0.000000000000000, -0.031439500000000, -1.042561680000000 ]- # 8 (O) - [ -1.255147710000000, -0.291883050000000, -0.516145050000000 ] - [ -0.280812620000000, -1.469121380000000, -0.736029800000000 ] - [ -0.512101940000000, -0.756512350000000, -2.247374640000000 ]- # 9 (O) - [ -2.961075570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.012050950000000, -0.034965570000000 ] - [ 0.000000000000000, 0.031439500000000, -1.042561680000000 ]- # 10 (O) - [ -1.255147710000000, 0.291883050000000, 0.516145050000000 ] - [ 0.280812620000000, -1.469121380000000, -0.736029800000000 ] - [ 0.512101940000000, -0.756512350000000, -2.247374640000000 ]- # 11 (O) - [ -1.219457260000000, 0.592214060000000, 0.000000000000000 ] - [ 0.580299460000000, -2.689681210000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.057571060000000 ]- # 12 (O) - [ -1.255147710000000, 0.291883050000000, -0.516145050000000 ] - [ 0.280812620000000, -1.469121380000000, 0.736029800000000 ] - [ -0.512101940000000, 0.756512350000000, -2.247374640000000 ]dielectric_constant: - [ 2.208188020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.202697830000000, 0.000000000000000 ] - 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