# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6eefc40-b5eb-4ea8-b00d-d961893213de/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 SrAlH5 / P2_12_12_1 (19) / materials id 568450](https://mdr.nims.go.jp/datasets/8c2a6046-fe70-4670-a152-3c9e4f18b0e4) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.329459970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.102770900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.421499760000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.290976320000000, 0.142017050000000, 0.659301340000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.790976320000000, 0.357982950000000, 0.340698660000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.209023680000000, 0.857982950000000, 0.159301340000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.709023680000000, 0.642017050000000, 0.840698660000000 ] mass: 87.620000 - symbol: Al # 5 coordinates: [ 0.324179880000000, 0.128400380000000, 0.916232110000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.824179880000000, 0.371599620000000, 0.083767890000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.175820120000000, 0.871599620000000, 0.416232110000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.675820120000000, 0.628400380000000, 0.583767890000000 ] mass: 26.981539 - symbol: H # 9 coordinates: [ 0.508149270000000, 0.390947200000000, 0.508098470000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.008149270000000, 0.109052800000000, 0.491901530000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.991850730000000, 0.609052800000000, 0.008098470000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.491850730000000, 0.890947200000000, 0.991901530000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.183136840000000, 0.895490110000000, 0.828075790000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.683136840000000, 0.604509890000000, 0.171924210000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.316863160000000, 0.104509890000000, 0.328075790000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.816863160000000, 0.395490110000000, 0.671924210000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.192621370000000, 0.383215980000000, 0.837685700000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.692621370000000, 0.116784020000000, 0.162314300000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.307378630000000, 0.616784020000000, 0.337685700000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.807378630000000, 0.883215980000000, 0.662314300000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.644170770000000, 0.135685410000000, 0.830209010000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.144170770000000, 0.364314590000000, 0.169790990000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.855829230000000, 0.864314590000000, 0.330209010000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.355829230000000, 0.635685410000000, 0.669790990000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.004061800000000, 0.121175340000000, 0.003438500000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.504061800000000, 0.378824660000000, 0.996561500000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.495938200000000, 0.878824660000000, 0.503438500000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.995938200000000, 0.621175340000000, 0.496561500000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.230975689099627, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.195971957118435, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.080505576566545 ] # c*unit_cell: lattice: - [ 4.329459970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.102770900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.421499760000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.290976320000000, 0.142017050000000, 0.659301340000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.790976320000000, 0.357982950000000, 0.340698660000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.209023680000000, 0.857982950000000, 0.159301340000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.709023680000000, 0.642017050000000, 0.840698660000000 ] mass: 87.620000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.324179880000000, 0.128400380000000, 0.916232110000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.824179880000000, 0.371599620000000, 0.083767890000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.175820120000000, 0.871599620000000, 0.416232110000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.675820120000000, 0.628400380000000, 0.583767890000000 ] mass: 26.981539 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.508149270000000, 0.390947200000000, 0.508098470000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.008149270000000, 0.109052800000000, 0.491901530000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.991850730000000, 0.609052800000000, 0.008098470000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.491850730000000, 0.890947200000000, 0.991901530000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.183136840000000, 0.895490110000000, 0.828075790000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.683136840000000, 0.604509890000000, 0.171924210000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.316863160000000, 0.104509890000000, 0.328075790000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.816863160000000, 0.395490110000000, 0.671924210000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.192621370000000, 0.383215980000000, 0.837685700000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.692621370000000, 0.116784020000000, 0.162314300000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.307378630000000, 0.616784020000000, 0.337685700000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.807378630000000, 0.883215980000000, 0.662314300000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.644170770000000, 0.135685410000000, 0.830209010000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.144170770000000, 0.364314590000000, 0.169790990000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.855829230000000, 0.864314590000000, 0.330209010000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.355829230000000, 0.635685410000000, 0.669790990000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.004061800000000, 0.121175340000000, 0.003438500000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.504061800000000, 0.378824660000000, 0.996561500000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.495938200000000, 0.878824660000000, 0.503438500000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.995938200000000, 0.621175340000000, 0.496561500000000 ] mass: 1.007940 reduced_to: 28supercell: lattice: - [ 8.658919940000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.205541800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.421499760000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.145488160000000, 0.071008525000000, 0.659301340000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.645488160000000, 0.071008525000000, 0.659301340000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.145488160000000, 0.571008525000000, 0.659301340000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.645488160000000, 0.571008525000000, 0.659301340000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.395488160000000, 0.178991475000000, 0.340698660000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.895488160000000, 0.178991475000000, 0.340698660000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.395488160000000, 0.678991475000000, 0.340698660000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.895488160000000, 0.678991475000000, 0.340698660000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.104511840000000, 0.428991475000000, 0.159301340000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.604511840000000, 0.428991475000000, 0.159301340000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.104511840000000, 0.928991475000000, 0.159301340000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.604511840000000, 0.928991475000000, 0.159301340000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.354511840000000, 0.321008525000000, 0.840698660000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.854511840000000, 0.321008525000000, 0.840698660000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.354511840000000, 0.821008525000000, 0.840698660000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.854511840000000, 0.821008525000000, 0.840698660000000 ] mass: 87.620000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.162089940000000, 0.064200190000000, 0.916232110000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.662089940000000, 0.064200190000000, 0.916232110000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.162089940000000, 0.564200190000000, 0.916232110000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.662089940000000, 0.564200190000000, 0.916232110000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.412089940000000, 0.185799810000000, 0.083767890000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.912089940000000, 0.185799810000000, 0.083767890000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.412089940000000, 0.685799810000000, 0.083767890000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.912089940000000, 0.685799810000000, 0.083767890000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.087910060000000, 0.435799810000000, 0.416232110000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.587910060000000, 0.435799810000000, 0.416232110000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.087910060000000, 0.935799810000000, 0.416232110000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.587910060000000, 0.935799810000000, 0.416232110000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.337910060000000, 0.314200190000000, 0.583767890000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.837910060000000, 0.314200190000000, 0.583767890000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.337910060000000, 0.814200190000000, 0.583767890000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.837910060000000, 0.814200190000000, 0.583767890000000 ] mass: 26.981539 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.254074635000000, 0.195473600000000, 0.508098470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.754074635000000, 0.195473600000000, 0.508098470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.254074635000000, 0.695473600000000, 0.508098470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.754074635000000, 0.695473600000000, 0.508098470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.004074635000000, 0.054526400000000, 0.491901530000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.504074635000000, 0.054526400000000, 0.491901530000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.004074635000000, 0.554526400000000, 0.491901530000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.504074635000000, 0.554526400000000, 0.491901530000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.495925365000000, 0.304526400000000, 0.008098470000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.995925365000000, 0.304526400000000, 0.008098470000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.495925365000000, 0.804526400000000, 0.008098470000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.995925365000000, 0.804526400000000, 0.008098470000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.245925365000000, 0.445473600000000, 0.991901530000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.745925365000000, 0.445473600000000, 0.991901530000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.245925365000000, 0.945473600000000, 0.991901530000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.745925365000000, 0.945473600000000, 0.991901530000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.091568420000000, 0.447745055000000, 0.828075790000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.591568420000000, 0.447745055000000, 0.828075790000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.091568420000000, 0.947745055000000, 0.828075790000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.591568420000000, 0.947745055000000, 0.828075790000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.341568420000000, 0.302254945000000, 0.171924210000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.841568420000000, 0.302254945000000, 0.171924210000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.341568420000000, 0.802254945000000, 0.171924210000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.841568420000000, 0.802254945000000, 0.171924210000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.158431580000000, 0.052254945000000, 0.328075790000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.658431580000000, 0.052254945000000, 0.328075790000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.158431580000000, 0.552254945000000, 0.328075790000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.658431580000000, 0.552254945000000, 0.328075790000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.408431580000000, 0.197745055000000, 0.671924210000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.908431580000000, 0.197745055000000, 0.671924210000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.408431580000000, 0.697745055000000, 0.671924210000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.908431580000000, 0.697745055000000, 0.671924210000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.096310685000000, 0.191607990000000, 0.837685700000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.596310685000000, 0.191607990000000, 0.837685700000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.096310685000000, 0.691607990000000, 0.837685700000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.596310685000000, 0.691607990000000, 0.837685700000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.346310685000000, 0.058392010000000, 0.162314300000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.846310685000000, 0.058392010000000, 0.162314300000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.346310685000000, 0.558392010000000, 0.162314300000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.846310685000000, 0.558392010000000, 0.162314300000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.153689315000000, 0.308392010000000, 0.337685700000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.653689315000000, 0.308392010000000, 0.337685700000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.153689315000000, 0.808392010000000, 0.337685700000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.653689315000000, 0.808392010000000, 0.337685700000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.403689315000000, 0.441607990000000, 0.662314300000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.903689315000000, 0.441607990000000, 0.662314300000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.403689315000000, 0.941607990000000, 0.662314300000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.903689315000000, 0.941607990000000, 0.662314300000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.322085385000000, 0.067842705000000, 0.830209010000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.822085385000000, 0.067842705000000, 0.830209010000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.322085385000000, 0.567842705000000, 0.830209010000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.822085385000000, 0.567842705000000, 0.830209010000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.072085385000000, 0.182157295000000, 0.169790990000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.572085385000000, 0.182157295000000, 0.169790990000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.072085385000000, 0.682157295000000, 0.169790990000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.572085385000000, 0.682157295000000, 0.169790990000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.427914615000000, 0.432157295000000, 0.330209010000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.927914615000000, 0.432157295000000, 0.330209010000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.427914615000000, 0.932157295000000, 0.330209010000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.927914615000000, 0.932157295000000, 0.330209010000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.177914615000000, 0.317842705000000, 0.669790990000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 94 coordinates: [ 0.677914615000000, 0.317842705000000, 0.669790990000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.177914615000000, 0.817842705000000, 0.669790990000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.677914615000000, 0.817842705000000, 0.669790990000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 97 coordinates: [ 0.002030900000000, 0.060587670000000, 0.003438500000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.502030900000000, 0.060587670000000, 0.003438500000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.002030900000000, 0.560587670000000, 0.003438500000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.502030900000000, 0.560587670000000, 0.003438500000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.252030900000000, 0.189412330000000, 0.996561500000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 102 coordinates: [ 0.752030900000000, 0.189412330000000, 0.996561500000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 103 coordinates: [ 0.252030900000000, 0.689412330000000, 0.996561500000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 104 coordinates: [ 0.752030900000000, 0.689412330000000, 0.996561500000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 105 coordinates: [ 0.247969100000000, 0.439412330000000, 0.503438500000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.747969100000000, 0.439412330000000, 0.503438500000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 107 coordinates: [ 0.247969100000000, 0.939412330000000, 0.503438500000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 108 coordinates: [ 0.747969100000000, 0.939412330000000, 0.503438500000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 109 coordinates: [ 0.497969100000000, 0.310587670000000, 0.496561500000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 110 coordinates: [ 0.997969100000000, 0.310587670000000, 0.496561500000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 111 coordinates: [ 0.497969100000000, 0.810587670000000, 0.496561500000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 112 coordinates: [ 0.997969100000000, 0.810587670000000, 0.496561500000000 ] mass: 1.007940 reduced_to: 109born_effective_charge:- # 1 (Sr) - [ 2.215179020000000, 0.081340420000000, -0.032562730000000 ] - [ 0.039036400000000, 2.440540570000000, 0.080280530000000 ] - [ 0.018215000000000, 0.066687420000000, 2.450720260000000 ]- # 2 (Sr) - [ 2.215179020000000, -0.081340420000000, 0.032562730000000 ] - [ -0.039036400000000, 2.440540570000000, 0.080280530000000 ] - [ -0.018215000000000, 0.066687420000000, 2.450720260000000 ]- # 3 (Sr) - [ 2.215179020000000, 0.081340420000000, 0.032562730000000 ] - [ 0.039036400000000, 2.440540570000000, -0.080280530000000 ] - [ -0.018215000000000, -0.066687420000000, 2.450720260000000 ]- # 4 (Sr) - [ 2.215179020000000, -0.081340420000000, -0.032562730000000 ] - [ -0.039036400000000, 2.440540570000000, -0.080280530000000 ] - [ 0.018215000000000, -0.066687420000000, 2.450720260000000 ]- # 5 (Al) - [ 2.174300730000000, 0.278244380000000, -0.064389650000000 ] - [ -0.050121340000000, 2.094237120000000, 0.154258610000000 ] - [ -0.183214980000000, 0.160147370000000, 2.305946450000000 ]- # 6 (Al) - [ 2.174300730000000, -0.278244380000000, 0.064389650000000 ] - [ 0.050121340000000, 2.094237120000000, 0.154258610000000 ] - [ 0.183214980000000, 0.160147370000000, 2.305946450000000 ]- # 7 (Al) - [ 2.174300730000000, 0.278244380000000, 0.064389650000000 ] - [ -0.050121340000000, 2.094237120000000, -0.154258610000000 ] - [ 0.183214980000000, -0.160147370000000, 2.305946450000000 ]- # 8 (Al) - [ 2.174300730000000, -0.278244380000000, -0.064389650000000 ] - [ 0.050121340000000, 2.094237120000000, -0.154258610000000 ] - [ -0.183214980000000, -0.160147370000000, 2.305946450000000 ]- # 9 (H) - [ -0.721077320000000, -0.108774240000000, 0.081722960000000 ] - [ -0.159027530000000, -0.903123770000000, -0.041078140000000 ] - [ 0.144201430000000, -0.014254010000000, -0.987286620000000 ]- # 10 (H) - [ -0.721077320000000, 0.108774240000000, -0.081722960000000 ] - [ 0.159027530000000, -0.903123770000000, -0.041078140000000 ] - [ -0.144201430000000, -0.014254010000000, -0.987286620000000 ]- # 11 (H) - [ -0.721077320000000, -0.108774240000000, -0.081722960000000 ] - [ -0.159027530000000, -0.903123770000000, 0.041078140000000 ] - [ -0.144201430000000, 0.014254010000000, -0.987286620000000 ]- # 12 (H) - [ -0.721077320000000, 0.108774240000000, 0.081722960000000 ] - [ 0.159027530000000, -0.903123770000000, 0.041078140000000 ] - [ 0.144201430000000, 0.014254010000000, -0.987286620000000 ]- # 13 (H) - [ -0.918235670000000, -0.085039540000000, -0.022196260000000 ] - [ -0.126256300000000, -0.938172510000000, -0.113914340000000 ] - [ -0.015021340000000, -0.091731800000000, -0.897205180000000 ]- # 14 (H) - [ -0.918235670000000, 0.085039540000000, 0.022196260000000 ] - [ 0.126256300000000, -0.938172510000000, -0.113914340000000 ] - [ 0.015021340000000, -0.091731800000000, -0.897205180000000 ]- # 15 (H) - [ -0.918235670000000, -0.085039540000000, 0.022196260000000 ] - [ -0.126256300000000, -0.938172510000000, 0.113914340000000 ] - [ 0.015021340000000, 0.091731800000000, -0.897205180000000 ]- # 16 (H) - [ -0.918235670000000, 0.085039540000000, -0.022196260000000 ] - [ 0.126256300000000, -0.938172510000000, 0.113914340000000 ] - [ -0.015021340000000, 0.091731800000000, -0.897205180000000 ]- # 17 (H) - [ -0.927393010000000, 0.066144410000000, -0.063422040000000 ] - [ 0.116151090000000, -0.909664930000000, 0.090643950000000 ] - [ -0.021647890000000, 0.085686790000000, -0.941158500000000 ]- # 18 (H) - [ -0.927393010000000, -0.066144410000000, 0.063422040000000 ] - [ -0.116151090000000, -0.909664930000000, 0.090643950000000 ] - [ 0.021647890000000, 0.085686790000000, -0.941158500000000 ]- # 19 (H) - [ -0.927393010000000, 0.066144410000000, 0.063422040000000 ] - [ 0.116151090000000, -0.909664930000000, -0.090643950000000 ] - [ 0.021647890000000, -0.085686790000000, -0.941158500000000 ]- # 20 (H) - [ -0.927393010000000, -0.066144410000000, -0.063422040000000 ] - [ -0.116151090000000, -0.909664930000000, -0.090643950000000 ] - [ -0.021647890000000, -0.085686790000000, -0.941158500000000 ]- # 21 (H) - [ -0.871161850000000, -0.029706970000000, 0.037906000000000 ] - [ 0.001321690000000, -1.026971150000000, -0.008659490000000 ] - [ 0.100265350000000, 0.003243330000000, -0.928651710000000 ]- # 22 (H) - [ -0.871161850000000, 0.029706970000000, -0.037906000000000 ] - [ -0.001321690000000, -1.026971150000000, -0.008659490000000 ] - [ -0.100265350000000, 0.003243330000000, -0.928651710000000 ]- # 23 (H) - [ -0.871161850000000, -0.029706970000000, -0.037906000000000 ] - [ 0.001321690000000, -1.026971150000000, 0.008659490000000 ] - [ -0.100265350000000, -0.003243330000000, -0.928651710000000 ]- # 24 (H) - [ -0.871161850000000, 0.029706970000000, 0.037906000000000 ] - [ -0.001321690000000, -1.026971150000000, 0.008659490000000 ] - [ 0.100265350000000, -0.003243330000000, -0.928651710000000 ]- # 25 (H) - [ -0.951611890000000, 0.246947120000000, 0.356950530000000 ] - [ 0.232734110000000, -0.756845310000000, -0.089869190000000 ] - [ 0.308572330000000, -0.119864310000000, -1.002364710000000 ]- # 26 (H) - [ -0.951611890000000, -0.246947120000000, -0.356950530000000 ] - [ -0.232734110000000, -0.756845310000000, -0.089869190000000 ] - [ -0.308572330000000, -0.119864310000000, -1.002364710000000 ]- # 27 (H) - [ -0.951611890000000, 0.246947120000000, -0.356950530000000 ] - [ 0.232734110000000, -0.756845310000000, 0.089869190000000 ] - [ -0.308572330000000, 0.119864310000000, -1.002364710000000 ]- # 28 (H) - [ -0.951611890000000, -0.246947120000000, 0.356950530000000 ] - [ -0.232734110000000, -0.756845310000000, 0.089869190000000 ] - [ 0.308572330000000, 0.119864310000000, -1.002364710000000 ]dielectric_constant: - [ 5.034929860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.061841870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.154805200000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0508043000000000, -0.0022808300000000, -0.0005940600000000 ] - 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