# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d434c085-2e3d-41ed-92fb-4db7f34d9527/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 KAlH4 / I4_1/a (88) / materials id 644486](https://mdr.nims.go.jp/datasets/04ff2a6e-1174-4c5a-9093-61028d772766) ## 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: - [ -2.630910620000000, 2.630910600000000, 6.049231295000000 ] # a - [ 2.630910620000000, -2.630910600000000, 6.049231295000000 ] # b - [ 2.630910600000000, 2.630910620000000, -6.049231295000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: H # 5 coordinates: [ 0.464667210000000, 0.345567930000000, 0.657363320000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.688204610000000, 0.807303890000000, 0.342636680000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.557303890000000, 0.714667210000000, 0.619099280000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.095567930000000, 0.938204610000000, 0.380900720000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.285332790000000, 0.904432070000000, 0.842636680000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.061795390000000, 0.442696110000000, 0.157363320000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.192696110000000, 0.535332790000000, 0.880900720000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.654432070000000, 0.311795390000000, 0.119099280000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.000000000722367, 0.190048266216084, 0.082655130150714 ] # a* - [ 0.190048266216084, 0.000000000722367, 0.082655130150714 ] # b* - [ 0.190048265493717, 0.190048266938451, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.261821220000000, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 5.261821220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.098462590000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: H # 9 coordinates: [ 0.769132020000000, 0.888231300000000, 0.576435910000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.230867980000000, 0.111768700000000, 0.576435910000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.888231300000000, 0.730867980000000, 0.826435910000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.111768700000000, 0.269132020000000, 0.826435910000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.230867980000000, 0.611768700000000, 0.673564090000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.769132020000000, 0.388231300000000, 0.673564090000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.111768700000000, 0.769132020000000, 0.423564090000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.888231300000000, 0.230867980000000, 0.423564090000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.269132020000000, 0.388231300000000, 0.076435910000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 18 coordinates: [ 0.730867980000000, 0.611768700000000, 0.076435910000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 19 coordinates: [ 0.388231300000000, 0.230867980000000, 0.326435910000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 20 coordinates: [ 0.611768700000000, 0.769132020000000, 0.326435910000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 21 coordinates: [ 0.730867980000000, 0.111768700000000, 0.173564090000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 22 coordinates: [ 0.269132020000000, 0.888231300000000, 0.173564090000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 23 coordinates: [ 0.611768700000000, 0.269132020000000, 0.923564090000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 24 coordinates: [ 0.388231300000000, 0.730867980000000, 0.923564090000000 ] mass: 1.007940 reduced_to: 16supercell: lattice: - [ 10.523642440000000, 0.000000040000000, 0.000000000000000 ] # a - [ -0.000000040000000, 10.523642440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.098462590000000 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: H # 33 coordinates: [ 0.384566010000000, 0.444115650000000, 0.576435910000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.884566010000000, 0.444115650000000, 0.576435910000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.384566010000000, 0.944115650000000, 0.576435910000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.884566010000000, 0.944115650000000, 0.576435910000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.115433990000000, 0.055884350000000, 0.576435910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.615433990000000, 0.055884350000000, 0.576435910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.115433990000000, 0.555884350000000, 0.576435910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.615433990000000, 0.555884350000000, 0.576435910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.444115650000000, 0.365433990000000, 0.826435910000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.944115650000000, 0.365433990000000, 0.826435910000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.444115650000000, 0.865433990000000, 0.826435910000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.944115650000000, 0.865433990000000, 0.826435910000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.055884350000000, 0.134566010000000, 0.826435910000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.555884350000000, 0.134566010000000, 0.826435910000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.055884350000000, 0.634566010000000, 0.826435910000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.555884350000000, 0.634566010000000, 0.826435910000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.115433990000000, 0.305884350000000, 0.673564090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.615433990000000, 0.305884350000000, 0.673564090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.115433990000000, 0.805884350000000, 0.673564090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.615433990000000, 0.805884350000000, 0.673564090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.384566010000000, 0.194115650000000, 0.673564090000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.884566010000000, 0.194115650000000, 0.673564090000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.384566010000000, 0.694115650000000, 0.673564090000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.884566010000000, 0.694115650000000, 0.673564090000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.055884350000000, 0.384566010000000, 0.423564090000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.555884350000000, 0.384566010000000, 0.423564090000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.055884350000000, 0.884566010000000, 0.423564090000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.555884350000000, 0.884566010000000, 0.423564090000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.444115650000000, 0.115433990000000, 0.423564090000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.944115650000000, 0.115433990000000, 0.423564090000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.444115650000000, 0.615433990000000, 0.423564090000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.944115650000000, 0.615433990000000, 0.423564090000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.134566010000000, 0.194115650000000, 0.076435910000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 66 coordinates: [ 0.634566010000000, 0.194115650000000, 0.076435910000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 67 coordinates: [ 0.134566010000000, 0.694115650000000, 0.076435910000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 68 coordinates: [ 0.634566010000000, 0.694115650000000, 0.076435910000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 69 coordinates: [ 0.365433990000000, 0.305884350000000, 0.076435910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 70 coordinates: [ 0.865433990000000, 0.305884350000000, 0.076435910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 71 coordinates: [ 0.365433990000000, 0.805884350000000, 0.076435910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 72 coordinates: [ 0.865433990000000, 0.805884350000000, 0.076435910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 73 coordinates: [ 0.194115650000000, 0.115433990000000, 0.326435910000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 74 coordinates: [ 0.694115650000000, 0.115433990000000, 0.326435910000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 75 coordinates: [ 0.194115650000000, 0.615433990000000, 0.326435910000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 76 coordinates: [ 0.694115650000000, 0.615433990000000, 0.326435910000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 77 coordinates: [ 0.305884350000000, 0.384566010000000, 0.326435910000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 78 coordinates: [ 0.805884350000000, 0.384566010000000, 0.326435910000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 79 coordinates: [ 0.305884350000000, 0.884566010000000, 0.326435910000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 80 coordinates: [ 0.805884350000000, 0.884566010000000, 0.326435910000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 81 coordinates: [ 0.365433990000000, 0.055884350000000, 0.173564090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 82 coordinates: [ 0.865433990000000, 0.055884350000000, 0.173564090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 83 coordinates: [ 0.365433990000000, 0.555884350000000, 0.173564090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 84 coordinates: [ 0.865433990000000, 0.555884350000000, 0.173564090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 85 coordinates: [ 0.134566010000000, 0.444115650000000, 0.173564090000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 86 coordinates: [ 0.634566010000000, 0.444115650000000, 0.173564090000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 87 coordinates: [ 0.134566010000000, 0.944115650000000, 0.173564090000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 88 coordinates: [ 0.634566010000000, 0.944115650000000, 0.173564090000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 89 coordinates: [ 0.305884350000000, 0.134566010000000, 0.923564090000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 90 coordinates: [ 0.805884350000000, 0.134566010000000, 0.923564090000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 91 coordinates: [ 0.305884350000000, 0.634566010000000, 0.923564090000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 92 coordinates: [ 0.805884350000000, 0.634566010000000, 0.923564090000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 93 coordinates: [ 0.194115650000000, 0.365433990000000, 0.923564090000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 94 coordinates: [ 0.694115650000000, 0.365433990000000, 0.923564090000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 95 coordinates: [ 0.194115650000000, 0.865433990000000, 0.923564090000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 96 coordinates: [ 0.694115650000000, 0.865433990000000, 0.923564090000000 ] mass: 1.007940 reduced_to: 61born_effective_charge:- # 1 (K) - [ 1.170653510000000, -0.013017330000000, -0.000000000000000 ] - [ 0.013017330000000, 1.170653510000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.046868430000000 ]- # 2 (K) - [ 1.170653510000000, -0.013017330000000, -0.000000000000000 ] - [ 0.013017330000000, 1.170653510000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.046868430000000 ]- # 3 (Al) - [ 1.437675760000000, 0.014902600000000, 0.000000000000000 ] - [ -0.014902600000000, 1.437675760000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.700386430000000 ]- # 4 (Al) - [ 1.437675760000000, 0.014902600000000, 0.000000000000000 ] - [ -0.014902600000000, 1.437675760000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.700386430000000 ]- # 5 (H) - [ -0.696019350000000, -0.067201550000000, 0.107759910000000 ] - [ -0.066258910000000, -0.608145280000000, 0.083199930000000 ] - [ 0.112312650000000, 0.064369750000000, -0.686813720000000 ]- # 6 (H) - [ -0.696019350000000, -0.067201550000000, -0.107759910000000 ] - [ -0.066258910000000, -0.608145280000000, -0.083199930000000 ] - [ -0.112312650000000, -0.064369750000000, -0.686813720000000 ]- # 7 (H) - [ -0.608145280000000, 0.066258910000000, 0.083199930000000 ] - [ 0.067201550000000, -0.696019350000000, -0.107759910000000 ] - [ 0.064369750000000, -0.112312650000000, -0.686813720000000 ]- # 8 (H) - [ -0.608145280000000, 0.066258910000000, -0.083199930000000 ] - [ 0.067201550000000, -0.696019350000000, 0.107759910000000 ] - [ -0.064369750000000, 0.112312650000000, -0.686813720000000 ]- # 9 (H) - [ -0.696019350000000, -0.067201550000000, 0.107759910000000 ] - [ -0.066258910000000, -0.608145280000000, 0.083199930000000 ] - [ 0.112312650000000, 0.064369750000000, -0.686813720000000 ]- # 10 (H) - [ -0.696019350000000, -0.067201550000000, -0.107759910000000 ] - [ -0.066258910000000, -0.608145280000000, -0.083199930000000 ] - [ -0.112312650000000, -0.064369750000000, -0.686813720000000 ]- # 11 (H) - [ -0.608145280000000, 0.066258910000000, 0.083199930000000 ] - [ 0.067201550000000, -0.696019350000000, -0.107759910000000 ] - [ 0.064369750000000, -0.112312650000000, -0.686813720000000 ]- # 12 (H) - [ -0.608145280000000, 0.066258910000000, -0.083199930000000 ] - [ 0.067201550000000, -0.696019350000000, 0.107759910000000 ] - [ -0.064369750000000, 0.112312650000000, -0.686813720000000 ]dielectric_constant: - [ 2.969345540000000, -0.000000040000000, 0.000000000000000 ] - [ 0.000000040000000, 2.969345540000000, 0.000000000000000 ] - 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