# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1486e3ee-9e3c-4a79-9821-75bacc12aaff/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 Sr2HfO4 / Pbam (55) / materials id 752537](https://mdr.nims.go.jp/datasets/3294e471-1e50-4951-99e3-f5b5b243c4fb) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.013901650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.179449330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.332794690000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.066646730000000, 0.679295900000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.433353270000000, 0.179295900000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.566646730000000, 0.820704100000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.933353270000000, 0.320704100000000, 0.500000000000000 ] mass: 87.620000 - symbol: Hf # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: O # 7 coordinates: [ 0.131528060000000, 0.185549800000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.212502980000000, 0.954140520000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.287497020000000, 0.454140520000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.368471940000000, 0.685549800000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.631528060000000, 0.314450200000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.712502980000000, 0.545859480000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.787497020000000, 0.045859480000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.868471940000000, 0.814450200000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.166281402357154, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.098237141085116, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.300048485734955 ] # c*unit_cell: lattice: - [ 6.013901650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.179449330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.332794690000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.066646730000000, 0.679295900000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.433353270000000, 0.179295900000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.566646730000000, 0.820704100000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.933353270000000, 0.320704100000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Hf # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.131528060000000, 0.185549800000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.212502980000000, 0.954140520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.287497020000000, 0.454140520000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.368471940000000, 0.685549800000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.631528060000000, 0.314450200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.712502980000000, 0.545859480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.787497020000000, 0.045859480000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.868471940000000, 0.814450200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.027803300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.179449330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.331178760000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.033323365000000, 0.679295900000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.533323365000000, 0.679295900000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.033323365000000, 0.679295900000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.533323365000000, 0.679295900000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.033323365000000, 0.679295900000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.533323365000000, 0.679295900000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.033323365000000, 0.679295900000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.533323365000000, 0.679295900000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.216676635000000, 0.179295900000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.716676635000000, 0.179295900000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.216676635000000, 0.179295900000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.716676635000000, 0.179295900000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.216676635000000, 0.179295900000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 14 coordinates: [ 0.716676635000000, 0.179295900000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 15 coordinates: [ 0.216676635000000, 0.179295900000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 16 coordinates: [ 0.716676635000000, 0.179295900000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 17 coordinates: [ 0.283323365000000, 0.820704100000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.783323365000000, 0.820704100000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.283323365000000, 0.820704100000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.783323365000000, 0.820704100000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.283323365000000, 0.820704100000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 22 coordinates: [ 0.783323365000000, 0.820704100000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 23 coordinates: [ 0.283323365000000, 0.820704100000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 24 coordinates: [ 0.783323365000000, 0.820704100000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 25 coordinates: [ 0.466676635000000, 0.320704100000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.966676635000000, 0.320704100000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.466676635000000, 0.320704100000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.966676635000000, 0.320704100000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.466676635000000, 0.320704100000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 30 coordinates: [ 0.966676635000000, 0.320704100000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 31 coordinates: [ 0.466676635000000, 0.320704100000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 32 coordinates: [ 0.966676635000000, 0.320704100000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Hf # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 41 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 42 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 45 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 46 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.065764030000000, 0.185549800000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.565764030000000, 0.185549800000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.065764030000000, 0.185549800000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.565764030000000, 0.185549800000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.065764030000000, 0.185549800000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.565764030000000, 0.185549800000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.065764030000000, 0.185549800000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.565764030000000, 0.185549800000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.106251490000000, 0.954140520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.606251490000000, 0.954140520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.106251490000000, 0.954140520000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.606251490000000, 0.954140520000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.106251490000000, 0.954140520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.606251490000000, 0.954140520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.106251490000000, 0.954140520000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.606251490000000, 0.954140520000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.143748510000000, 0.454140520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.643748510000000, 0.454140520000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.143748510000000, 0.454140520000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.643748510000000, 0.454140520000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.143748510000000, 0.454140520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.643748510000000, 0.454140520000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.143748510000000, 0.454140520000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.643748510000000, 0.454140520000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.184235970000000, 0.685549800000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.684235970000000, 0.685549800000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.184235970000000, 0.685549800000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.684235970000000, 0.685549800000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.184235970000000, 0.685549800000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.684235970000000, 0.685549800000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.184235970000000, 0.685549800000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.684235970000000, 0.685549800000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.315764030000000, 0.314450200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.815764030000000, 0.314450200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.315764030000000, 0.314450200000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.815764030000000, 0.314450200000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.315764030000000, 0.314450200000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.815764030000000, 0.314450200000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.315764030000000, 0.314450200000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.815764030000000, 0.314450200000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.356251490000000, 0.545859480000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.856251490000000, 0.545859480000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.356251490000000, 0.545859480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.856251490000000, 0.545859480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.356251490000000, 0.545859480000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.856251490000000, 0.545859480000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.356251490000000, 0.545859480000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.856251490000000, 0.545859480000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.393748510000000, 0.045859480000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.893748510000000, 0.045859480000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.393748510000000, 0.045859480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.893748510000000, 0.045859480000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.393748510000000, 0.045859480000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.893748510000000, 0.045859480000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.393748510000000, 0.045859480000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.893748510000000, 0.045859480000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.434235970000000, 0.814450200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.934235970000000, 0.814450200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.434235970000000, 0.814450200000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.934235970000000, 0.814450200000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.434235970000000, 0.814450200000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.934235970000000, 0.814450200000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.434235970000000, 0.814450200000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.934235970000000, 0.814450200000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Sr) - [ 2.846416990000000, -0.258637520000000, 0.000000000000000 ] - [ -0.435383930000000, 2.351713040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.240395240000000 ]- # 2 (Sr) - [ 2.846416990000000, 0.258637520000000, 0.000000000000000 ] - [ 0.435383930000000, 2.351713040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.240395240000000 ]- # 3 (Sr) - [ 2.846416990000000, 0.258637520000000, 0.000000000000000 ] - [ 0.435383930000000, 2.351713040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.240395240000000 ]- # 4 (Sr) - [ 2.846416990000000, -0.258637520000000, 0.000000000000000 ] - [ -0.435383930000000, 2.351713040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.240395240000000 ]- # 5 (Hf) - [ 3.567876390000000, 0.386561820000000, 0.000000000000000 ] - [ 0.570052650000000, 4.841662410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.077847690000000 ]- # 6 (Hf) - [ 3.567876390000000, -0.386561820000000, 0.000000000000000 ] - [ -0.570052650000000, 4.841662410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.077847690000000 ]- # 7 (O) - [ -2.226125620000000, -0.281710450000000, 0.000000000000000 ] - [ -0.473745490000000, -2.891037780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.165380050000000 ]- # 8 (O) - [ -2.404229560000000, 0.362129510000000, 0.000000000000000 ] - [ 0.283312310000000, -1.881506460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.113939040000000 ]- # 9 (O) - [ -2.404229560000000, -0.362129510000000, 0.000000000000000 ] - [ -0.283312310000000, -1.881506460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.113939040000000 ]- # 10 (O) - [ -2.226125620000000, 0.281710450000000, 0.000000000000000 ] - [ 0.473745490000000, -2.891037780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.165380050000000 ]- # 11 (O) - [ -2.226125620000000, 0.281710450000000, 0.000000000000000 ] - [ 0.473745490000000, -2.891037780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.165380050000000 ]- # 12 (O) - [ -2.404229560000000, -0.362129510000000, 0.000000000000000 ] - [ -0.283312310000000, -1.881506460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.113939040000000 ]- # 13 (O) - [ -2.404229560000000, 0.362129510000000, 0.000000000000000 ] - [ 0.283312310000000, -1.881506460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.113939040000000 ]- # 14 (O) - [ -2.226125620000000, -0.281710450000000, 0.000000000000000 ] - [ -0.473745490000000, -2.891037780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.165380050000000 ]dielectric_constant: - [ 3.927266140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.933197120000000, 0.000000000000000 ] - 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