# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/980d94d8-ed77-40fc-baab-74cefdf664bc/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 LiAlH4 / I4_1/a (88) / materials id 976291](https://mdr.nims.go.jp/datasets/425b6aa5-c780-4dcc-9887-10f05faf4615) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.256206660000000, 2.256206660000000, 4.972269235000000 ] # a - [ 2.256206660000000, -2.256206660000000, 4.972269235000000 ] # b - [ 2.256206660000000, 2.256206660000000, -4.972269235000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: H # 5 coordinates: [ 0.909035070000000, 0.343216750000000, 0.077773820000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.265442930000000, 0.831261250000000, 0.922226180000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.581261250000000, 0.159035070000000, 0.065818320000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.656783250000000, 0.734557070000000, 0.565818320000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.484557070000000, 0.418738750000000, 0.577773820000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.840964930000000, 0.906783250000000, 0.422226180000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.093216750000000, 0.515442930000000, 0.934181680000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.168738750000000, 0.090964930000000, 0.434181680000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.221610905093242, 0.100557708436317 ] # a* - [ 0.221610905093242, 0.000000000000000, 0.100557708436317 ] # b* - [ 0.221610905093242, 0.221610905093242, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.512413320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.512413320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.944538469999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: H # 9 coordinates: [ 0.755977750000000, 0.321796070000000, 0.587239000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.244022250000000, 0.678203930000000, 0.587239000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.821796070000000, 0.244022250000000, 0.337239000000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.321796070000000, 0.244022250000000, 0.412761000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.255977750000000, 0.321796070000000, 0.162761000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.744022250000000, 0.678203930000000, 0.162761000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.178203930000000, 0.755977750000000, 0.337239000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.678203930000000, 0.755977750000000, 0.412761000000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.255977750000000, 0.821796070000000, 0.087239000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 18 coordinates: [ 0.744022250000000, 0.178203930000000, 0.087239000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 19 coordinates: [ 0.321796070000000, 0.744022250000000, 0.837239000000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 20 coordinates: [ 0.821796070000000, 0.744022250000000, 0.912761000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 21 coordinates: [ 0.755977750000000, 0.821796070000000, 0.662761000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 22 coordinates: [ 0.244022250000000, 0.178203930000000, 0.662761000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 23 coordinates: [ 0.678203930000000, 0.255977750000000, 0.837239000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 24 coordinates: [ 0.178203930000000, 0.255977750000000, 0.912761000000000 ] mass: 1.007940 reduced_to: 16supercell: lattice: - [ 9.024826640000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.024826640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.944538469999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: H # 33 coordinates: [ 0.377988875000000, 0.160898035000000, 0.587239000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.877988875000000, 0.160898035000000, 0.587239000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.377988875000000, 0.660898035000000, 0.587239000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.877988875000000, 0.660898035000000, 0.587239000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.122011125000000, 0.339101965000000, 0.587239000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.622011125000000, 0.339101965000000, 0.587239000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.122011125000000, 0.839101965000000, 0.587239000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.622011125000000, 0.839101965000000, 0.587239000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.410898035000000, 0.122011125000000, 0.337239000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.910898035000000, 0.122011125000000, 0.337239000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.410898035000000, 0.622011125000000, 0.337239000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.910898035000000, 0.622011125000000, 0.337239000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.160898035000000, 0.122011125000000, 0.412761000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.660898035000000, 0.122011125000000, 0.412761000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.160898035000000, 0.622011125000000, 0.412761000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.660898035000000, 0.622011125000000, 0.412761000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.127988875000000, 0.160898035000000, 0.162761000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.627988875000000, 0.160898035000000, 0.162761000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.127988875000000, 0.660898035000000, 0.162761000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.627988875000000, 0.660898035000000, 0.162761000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.372011125000000, 0.339101965000000, 0.162761000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.872011125000000, 0.339101965000000, 0.162761000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.372011125000000, 0.839101965000000, 0.162761000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.872011125000000, 0.839101965000000, 0.162761000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.089101965000000, 0.377988875000000, 0.337239000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.589101965000000, 0.377988875000000, 0.337239000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.089101965000000, 0.877988875000000, 0.337239000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.589101965000000, 0.877988875000000, 0.337239000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.339101965000000, 0.377988875000000, 0.412761000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.839101965000000, 0.377988875000000, 0.412761000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.339101965000000, 0.877988875000000, 0.412761000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.839101965000000, 0.877988875000000, 0.412761000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.127988875000000, 0.410898035000000, 0.087239000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 66 coordinates: [ 0.627988875000000, 0.410898035000000, 0.087239000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 67 coordinates: [ 0.127988875000000, 0.910898035000000, 0.087239000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 68 coordinates: [ 0.627988875000000, 0.910898035000000, 0.087239000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 69 coordinates: [ 0.372011125000000, 0.089101965000000, 0.087239000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 70 coordinates: [ 0.872011125000000, 0.089101965000000, 0.087239000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 71 coordinates: [ 0.372011125000000, 0.589101965000000, 0.087239000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 72 coordinates: [ 0.872011125000000, 0.589101965000000, 0.087239000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 73 coordinates: [ 0.160898035000000, 0.372011125000000, 0.837239000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 74 coordinates: [ 0.660898035000000, 0.372011125000000, 0.837239000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 75 coordinates: [ 0.160898035000000, 0.872011125000000, 0.837239000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 76 coordinates: [ 0.660898035000000, 0.872011125000000, 0.837239000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 77 coordinates: [ 0.410898035000000, 0.372011125000000, 0.912761000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 78 coordinates: [ 0.910898035000000, 0.372011125000000, 0.912761000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 79 coordinates: [ 0.410898035000000, 0.872011125000000, 0.912761000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 80 coordinates: [ 0.910898035000000, 0.872011125000000, 0.912761000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 81 coordinates: [ 0.377988875000000, 0.410898035000000, 0.662761000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 82 coordinates: [ 0.877988875000000, 0.410898035000000, 0.662761000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 83 coordinates: [ 0.377988875000000, 0.910898035000000, 0.662761000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 84 coordinates: [ 0.877988875000000, 0.910898035000000, 0.662761000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 85 coordinates: [ 0.122011125000000, 0.089101965000000, 0.662761000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 86 coordinates: [ 0.622011125000000, 0.089101965000000, 0.662761000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 87 coordinates: [ 0.122011125000000, 0.589101965000000, 0.662761000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 88 coordinates: [ 0.622011125000000, 0.589101965000000, 0.662761000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 89 coordinates: [ 0.339101965000000, 0.127988875000000, 0.837239000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 90 coordinates: [ 0.839101965000000, 0.127988875000000, 0.837239000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 91 coordinates: [ 0.339101965000000, 0.627988875000000, 0.837239000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 92 coordinates: [ 0.839101965000000, 0.627988875000000, 0.837239000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 93 coordinates: [ 0.089101965000000, 0.127988875000000, 0.912761000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 94 coordinates: [ 0.589101965000000, 0.127988875000000, 0.912761000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 95 coordinates: [ 0.089101965000000, 0.627988875000000, 0.912761000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 96 coordinates: [ 0.589101965000000, 0.627988875000000, 0.912761000000000 ] mass: 1.007940 reduced_to: 61born_effective_charge:- # 1 (Li) - [ 1.202658630000000, 0.018287940000000, 0.000000000000000 ] - [ -0.018287940000000, 1.202658620000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.156505980000000 ]- # 2 (Li) - [ 1.202658620000000, 0.018287940000000, 0.000000000000000 ] - [ -0.018287940000000, 1.202658630000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.156505980000000 ]- # 3 (Al) - [ 2.024159640000000, -0.026005080000000, -0.000000000000000 ] - [ 0.026005070000000, 2.024159640000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.497541960000000 ]- # 4 (Al) - [ 2.024159640000000, -0.026005070000000, -0.000000000000000 ] - [ 0.026005080000000, 2.024159640000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.497541960000000 ]- # 5 (H) - [ -0.819783370000000, 0.060776340000000, -0.031250080000000 ] - [ 0.056917780000000, -0.793625770000000, 0.147210970000000 ] - [ -0.079720650000000, 0.078517230000000, -0.913511990000000 ]- # 6 (H) - [ -0.819783370000000, 0.060776340000000, 0.031250080000000 ] - [ 0.056917780000000, -0.793625770000000, -0.147210970000000 ] - [ 0.079720650000000, -0.078517230000000, -0.913511990000000 ]- # 7 (H) - [ -0.793625770000000, -0.056917780000000, 0.147210970000000 ] - [ -0.060776340000000, -0.819783370000000, 0.031250080000000 ] - [ 0.078517230000000, 0.079720650000000, -0.913511990000000 ]- # 8 (H) - [ -0.793625770000000, -0.056917780000000, -0.147210970000000 ] - [ -0.060776340000000, -0.819783370000000, -0.031250080000000 ] - [ -0.078517230000000, -0.079720650000000, -0.913511990000000 ]- # 9 (H) - [ -0.819783370000000, 0.060776340000000, 0.031250080000000 ] - [ 0.056917780000000, -0.793625770000000, -0.147210970000000 ] - [ 0.079720650000000, -0.078517230000000, -0.913511990000000 ]- # 10 (H) - [ -0.819783370000000, 0.060776340000000, -0.031250080000000 ] - [ 0.056917780000000, -0.793625770000000, 0.147210970000000 ] - [ -0.079720650000000, 0.078517230000000, -0.913511990000000 ]- # 11 (H) - [ -0.793625770000000, -0.056917780000000, -0.147210970000000 ] - [ -0.060776340000000, -0.819783370000000, -0.031250080000000 ] - [ -0.078517230000000, -0.079720650000000, -0.913511990000000 ]- # 12 (H) - [ -0.793625770000000, -0.056917780000000, 0.147210970000000 ] - [ -0.060776340000000, -0.819783370000000, 0.031250080000000 ] - [ 0.078517230000000, 0.079720650000000, -0.913511990000000 ]dielectric_constant: - [ 4.531361040000000, -0.000000060000000, 0.000000000000000 ] - [ 0.000000060000000, 4.531361040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.838973680000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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