# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53694553-ef7d-408e-9d65-af66daf2f66e/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 AlHO2 / Pnma (62) / materials id 625404](https://mdr.nims.go.jp/datasets/27b30ec2-39b9-4f40-a39a-70e5576aec8d) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.354552540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.854349800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.880456760000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.644415100000000, 0.250000000000000, 0.384357880000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.144415100000000, 0.250000000000000, 0.115642120000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.355584900000000, 0.750000000000000, 0.615642120000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.855584900000000, 0.750000000000000, 0.884357880000000 ] mass: 26.981539 - symbol: H # 5 coordinates: [ 0.914498190000000, 0.750000000000000, 0.367947700000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.414498190000000, 0.750000000000000, 0.132052300000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.085501810000000, 0.250000000000000, 0.632052300000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.585501810000000, 0.250000000000000, 0.867947700000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.998669180000000, 0.750000000000000, 0.210586720000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.498669180000000, 0.750000000000000, 0.289413280000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.001330820000000, 0.250000000000000, 0.789413280000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.501330820000000, 0.250000000000000, 0.710586720000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.263017130000000, 0.750000000000000, 0.964867700000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.763017130000000, 0.750000000000000, 0.535132300000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.736982870000000, 0.250000000000000, 0.035132300000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.236982870000000, 0.250000000000000, 0.464867700000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.119695219488080, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.350342484302379, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.204898854589995 ] # c*unit_cell: lattice: - [ 8.354552540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.854349800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.880456760000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.644415100000000, 0.250000000000000, 0.384357880000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.144415100000000, 0.250000000000000, 0.115642120000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.355584900000000, 0.750000000000000, 0.615642120000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.855584900000000, 0.750000000000000, 0.884357880000000 ] mass: 26.981539 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.914498190000000, 0.750000000000000, 0.367947700000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.414498190000000, 0.750000000000000, 0.132052300000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.085501810000000, 0.250000000000000, 0.632052300000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.585501810000000, 0.250000000000000, 0.867947700000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.998669180000000, 0.750000000000000, 0.210586720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.498669180000000, 0.750000000000000, 0.289413280000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.001330820000000, 0.250000000000000, 0.789413280000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.501330820000000, 0.250000000000000, 0.710586720000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.263017130000000, 0.750000000000000, 0.964867700000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.763017130000000, 0.750000000000000, 0.535132300000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.736982870000000, 0.250000000000000, 0.035132300000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.236982870000000, 0.250000000000000, 0.464867700000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 8.354552540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.563049400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.760913520000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.644415100000000, 0.083333333333333, 0.192178940000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.644415100000000, 0.416666666666667, 0.192178940000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.644415100000000, 0.750000000000000, 0.192178940000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.644415100000000, 0.083333333333333, 0.692178940000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.644415100000000, 0.416666666666667, 0.692178940000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.644415100000000, 0.750000000000000, 0.692178940000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.144415100000000, 0.083333333333333, 0.057821060000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.144415100000000, 0.416666666666667, 0.057821060000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.144415100000000, 0.750000000000000, 0.057821060000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 10 coordinates: [ 0.144415100000000, 0.083333333333333, 0.557821060000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 11 coordinates: [ 0.144415100000000, 0.416666666666667, 0.557821060000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.144415100000000, 0.750000000000000, 0.557821060000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 13 coordinates: [ 0.355584900000000, 0.250000000000000, 0.307821060000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.355584900000000, 0.583333333333333, 0.307821060000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.355584900000000, 0.916666666666667, 0.307821060000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.355584900000000, 0.250000000000000, 0.807821060000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.355584900000000, 0.583333333333333, 0.807821060000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 18 coordinates: [ 0.355584900000000, 0.916666666666667, 0.807821060000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 19 coordinates: [ 0.855584900000000, 0.250000000000000, 0.442178940000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.855584900000000, 0.583333333333333, 0.442178940000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.855584900000000, 0.916666666666667, 0.442178940000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.855584900000000, 0.250000000000000, 0.942178940000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 23 coordinates: [ 0.855584900000000, 0.583333333333333, 0.942178940000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.855584900000000, 0.916666666666667, 0.942178940000000 ] mass: 26.981539 reduced_to: 19 - symbol: H # 25 coordinates: [ 0.914498190000000, 0.250000000000000, 0.183973850000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.914498190000000, 0.583333333333333, 0.183973850000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.914498190000000, 0.916666666666667, 0.183973850000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.914498190000000, 0.250000000000000, 0.683973850000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.914498190000000, 0.583333333333333, 0.683973850000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.914498190000000, 0.916666666666667, 0.683973850000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.414498190000000, 0.250000000000000, 0.066026150000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.414498190000000, 0.583333333333333, 0.066026150000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.414498190000000, 0.916666666666667, 0.066026150000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 34 coordinates: [ 0.414498190000000, 0.250000000000000, 0.566026150000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 35 coordinates: [ 0.414498190000000, 0.583333333333333, 0.566026150000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 36 coordinates: [ 0.414498190000000, 0.916666666666667, 0.566026150000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 37 coordinates: [ 0.085501810000000, 0.083333333333333, 0.316026150000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.085501810000000, 0.416666666666667, 0.316026150000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.085501810000000, 0.750000000000000, 0.316026150000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.085501810000000, 0.083333333333333, 0.816026150000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.085501810000000, 0.416666666666667, 0.816026150000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 42 coordinates: [ 0.085501810000000, 0.750000000000000, 0.816026150000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 43 coordinates: [ 0.585501810000000, 0.083333333333333, 0.433973850000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.585501810000000, 0.416666666666667, 0.433973850000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.585501810000000, 0.750000000000000, 0.433973850000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 46 coordinates: [ 0.585501810000000, 0.083333333333333, 0.933973850000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 47 coordinates: [ 0.585501810000000, 0.416666666666667, 0.933973850000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 48 coordinates: [ 0.585501810000000, 0.750000000000000, 0.933973850000000 ] mass: 1.007940 reduced_to: 43 - symbol: O # 49 coordinates: [ 0.998669180000000, 0.250000000000000, 0.105293360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.998669180000000, 0.583333333333333, 0.105293360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.998669180000000, 0.916666666666667, 0.105293360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.998669180000000, 0.250000000000000, 0.605293360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.998669180000000, 0.583333333333333, 0.605293360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.998669180000000, 0.916666666666667, 0.605293360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.498669180000000, 0.250000000000000, 0.144706640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.498669180000000, 0.583333333333333, 0.144706640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.498669180000000, 0.916666666666667, 0.144706640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.498669180000000, 0.250000000000000, 0.644706640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.498669180000000, 0.583333333333333, 0.644706640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.498669180000000, 0.916666666666667, 0.644706640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.001330820000000, 0.083333333333333, 0.394706640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.001330820000000, 0.416666666666667, 0.394706640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.001330820000000, 0.750000000000000, 0.394706640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.001330820000000, 0.083333333333333, 0.894706640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.001330820000000, 0.416666666666667, 0.894706640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.001330820000000, 0.750000000000000, 0.894706640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.501330820000000, 0.083333333333333, 0.355293360000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.501330820000000, 0.416666666666667, 0.355293360000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.501330820000000, 0.750000000000000, 0.355293360000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.501330820000000, 0.083333333333333, 0.855293360000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.501330820000000, 0.416666666666667, 0.855293360000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.501330820000000, 0.750000000000000, 0.855293360000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.263017130000000, 0.250000000000000, 0.482433850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.263017130000000, 0.583333333333333, 0.482433850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.263017130000000, 0.916666666666667, 0.482433850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.263017130000000, 0.250000000000000, 0.982433850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.263017130000000, 0.583333333333333, 0.982433850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.263017130000000, 0.916666666666667, 0.982433850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.763017130000000, 0.250000000000000, 0.267566150000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.763017130000000, 0.583333333333333, 0.267566150000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.763017130000000, 0.916666666666667, 0.267566150000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.763017130000000, 0.250000000000000, 0.767566150000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.763017130000000, 0.583333333333333, 0.767566150000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.763017130000000, 0.916666666666667, 0.767566150000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.736982870000000, 0.083333333333333, 0.017566150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.736982870000000, 0.416666666666667, 0.017566150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.736982870000000, 0.750000000000000, 0.017566150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.736982870000000, 0.083333333333333, 0.517566150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.736982870000000, 0.416666666666667, 0.517566150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.736982870000000, 0.750000000000000, 0.517566150000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.236982870000000, 0.083333333333333, 0.232433850000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.236982870000000, 0.416666666666667, 0.232433850000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.236982870000000, 0.750000000000000, 0.232433850000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.236982870000000, 0.083333333333333, 0.732433850000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.236982870000000, 0.416666666666667, 0.732433850000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.236982870000000, 0.750000000000000, 0.732433850000000 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (Al) - [ 2.884092500000000, 0.000000000000000, -0.015897950000000 ] - [ 0.000000000000000, 3.019624470000000, 0.000000000000000 ] - [ -0.220557220000000, 0.000000000000000, 2.853315900000000 ]- # 2 (Al) - [ 2.884092500000000, 0.000000000000000, 0.015897950000000 ] - [ 0.000000000000000, 3.019624470000000, 0.000000000000000 ] - [ 0.220557220000000, 0.000000000000000, 2.853315900000000 ]- # 3 (Al) - [ 2.884092500000000, 0.000000000000000, -0.015897950000000 ] - [ 0.000000000000000, 3.019624470000000, 0.000000000000000 ] - [ -0.220557220000000, 0.000000000000000, 2.853315900000000 ]- # 4 (Al) - [ 2.884092500000000, 0.000000000000000, 0.015897950000000 ] - [ 0.000000000000000, 3.019624470000000, 0.000000000000000 ] - [ 0.220557220000000, 0.000000000000000, 2.853315900000000 ]- # 5 (H) - [ 1.286245240000000, 0.000000000000000, -0.735402040000000 ] - [ 0.000000000000000, 0.334001630000000, 0.000000000000000 ] - [ -0.666901630000000, 0.000000000000000, 0.961699250000000 ]- # 6 (H) - [ 1.286245240000000, 0.000000000000000, 0.735402040000000 ] - [ 0.000000000000000, 0.334001630000000, 0.000000000000000 ] - [ 0.666901630000000, 0.000000000000000, 0.961699250000000 ]- # 7 (H) - [ 1.286245240000000, 0.000000000000000, -0.735402040000000 ] - [ 0.000000000000000, 0.334001630000000, 0.000000000000000 ] - [ -0.666901630000000, 0.000000000000000, 0.961699250000000 ]- # 8 (H) - [ 1.286245240000000, 0.000000000000000, 0.735402040000000 ] - [ 0.000000000000000, 0.334001630000000, 0.000000000000000 ] - [ 0.666901630000000, 0.000000000000000, 0.961699250000000 ]- # 9 (O) - [ -2.110472490000000, 0.000000000000000, 0.412545430000000 ] - [ 0.000000000000000, -1.537562040000000, 0.000000000000000 ] - [ 0.207288240000000, 0.000000000000000, -1.770080060000000 ]- # 10 (O) - [ -2.110472490000000, 0.000000000000000, -0.412545430000000 ] - [ 0.000000000000000, -1.537562040000000, 0.000000000000000 ] - [ -0.207288240000000, 0.000000000000000, -1.770080060000000 ]- # 11 (O) - [ -2.110472490000000, 0.000000000000000, 0.412545430000000 ] - [ 0.000000000000000, -1.537562040000000, 0.000000000000000 ] - [ 0.207288240000000, 0.000000000000000, -1.770080060000000 ]- # 12 (O) - [ -2.110472490000000, 0.000000000000000, -0.412545430000000 ] - [ 0.000000000000000, -1.537562040000000, 0.000000000000000 ] - [ -0.207288240000000, 0.000000000000000, -1.770080060000000 ]- # 13 (O) - [ -2.059865260000000, 0.000000000000000, 0.115803920000000 ] - [ 0.000000000000000, -1.816064060000000, 0.000000000000000 ] - [ -0.027350210000000, 0.000000000000000, -2.044935100000000 ]- # 14 (O) - [ -2.059865260000000, 0.000000000000000, -0.115803920000000 ] - [ 0.000000000000000, -1.816064060000000, 0.000000000000000 ] - [ 0.027350210000000, 0.000000000000000, -2.044935100000000 ]- # 15 (O) - [ -2.059865260000000, 0.000000000000000, 0.115803920000000 ] - [ 0.000000000000000, -1.816064060000000, 0.000000000000000 ] - [ -0.027350210000000, 0.000000000000000, -2.044935100000000 ]- # 16 (O) - [ -2.059865260000000, 0.000000000000000, -0.115803920000000 ] - [ 0.000000000000000, -1.816064060000000, 0.000000000000000 ] - [ 0.027350210000000, 0.000000000000000, -2.044935100000000 ]dielectric_constant: - [ 3.254761460000000, 0.000000000000000, 0.000000000000000 ] - 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