# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49df1be2-4bf5-4c2a-b6c7-4bb6d8ed3fd6/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 Li2CaHfF8 / I-4 (82) / materials id 16577](https://mdr.nims.go.jp/datasets/be72640a-6f1f-45bb-8853-cf3cc058167d) ## 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: "I-4" number: 82 Hall_symbol: "I -4"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: - [ -2.541574560000000, 2.541574560000000, 5.207764870000000 ] # a - [ 2.541574560000000, -2.541574560000000, 5.207764870000000 ] # b - [ 2.541574560000000, 2.541574560000000, -5.207764870000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: F # 3 coordinates: [ 0.492980890000000, 0.465420860000000, 0.599602830000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.236824180000000, 0.799816770000000, 0.858612810000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.534579140000000, 0.134181970000000, 0.027560030000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.106621940000000, 0.507019110000000, 0.972439970000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.865818030000000, 0.893378060000000, 0.400397170000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.200183230000000, 0.058796040000000, 0.437007410000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.941203960000000, 0.378211370000000, 0.141387190000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.621788630000000, 0.763175820000000, 0.562992590000000 ] mass: 18.998403 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Hf # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 178.490000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.196728440656095, 0.096010479059897 ] # a* - [ 0.196728440656095, 0.000000000000000, 0.096010479059897 ] # b* - [ 0.196728440656095, 0.196728440656095, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.083149120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.083149120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.415529740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.286021400000000, 0.313581430000000, 0.179399460000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.710802700000000, 0.147810110000000, 0.089014070000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.813581430000000, 0.213978600000000, 0.320600540000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.186418570000000, 0.786021400000000, 0.320600540000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.713978600000000, 0.686418570000000, 0.179399460000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.647810110000000, 0.789197300000000, 0.410985930000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.289197300000000, 0.852189890000000, 0.089014070000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.352189890000000, 0.210802700000000, 0.410985930000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.786021400000000, 0.813581430000000, 0.679399460000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.210802700000000, 0.647810110000000, 0.589014070000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.313581430000000, 0.713978600000000, 0.820600540000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.686418570000000, 0.286021400000000, 0.820600540000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 17 coordinates: [ 0.213978600000000, 0.186418570000000, 0.679399460000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.147810110000000, 0.289197300000000, 0.910985930000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.789197300000000, 0.352189890000000, 0.589014070000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.852189890000000, 0.710802700000000, 0.910985930000000 ] mass: 18.998403 reduced_to: 12 - symbol: Ca # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Hf # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 23 - symbol: Hf # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 23supercell: lattice: - [ 10.166298240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.166298240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.415529740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: F # 17 coordinates: [ 0.143010700000000, 0.156790715000000, 0.179399460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.643010700000000, 0.156790715000000, 0.179399460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.143010700000000, 0.656790715000000, 0.179399460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.643010700000000, 0.656790715000000, 0.179399460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.355401350000000, 0.073905055000000, 0.089014070000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.855401350000000, 0.073905055000000, 0.089014070000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.355401350000000, 0.573905055000000, 0.089014070000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.855401350000000, 0.573905055000000, 0.089014070000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.406790715000000, 0.106989300000000, 0.320600540000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.906790715000000, 0.106989300000000, 0.320600540000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.406790715000000, 0.606989300000000, 0.320600540000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.906790715000000, 0.606989300000000, 0.320600540000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.093209285000000, 0.393010700000000, 0.320600540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.593209285000000, 0.393010700000000, 0.320600540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.093209285000000, 0.893010700000000, 0.320600540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.593209285000000, 0.893010700000000, 0.320600540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.356989300000000, 0.343209285000000, 0.179399460000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.856989300000000, 0.343209285000000, 0.179399460000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.356989300000000, 0.843209285000000, 0.179399460000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.856989300000000, 0.843209285000000, 0.179399460000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.323905055000000, 0.394598650000000, 0.410985930000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.823905055000000, 0.394598650000000, 0.410985930000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.323905055000000, 0.894598650000000, 0.410985930000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.823905055000000, 0.894598650000000, 0.410985930000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.144598650000000, 0.426094945000000, 0.089014070000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.644598650000000, 0.426094945000000, 0.089014070000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.144598650000000, 0.926094945000000, 0.089014070000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.644598650000000, 0.926094945000000, 0.089014070000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.176094945000000, 0.105401350000000, 0.410985930000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.676094945000000, 0.105401350000000, 0.410985930000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.176094945000000, 0.605401350000000, 0.410985930000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.676094945000000, 0.605401350000000, 0.410985930000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.393010700000000, 0.406790715000000, 0.679399460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 50 coordinates: [ 0.893010700000000, 0.406790715000000, 0.679399460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 51 coordinates: [ 0.393010700000000, 0.906790715000000, 0.679399460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 52 coordinates: [ 0.893010700000000, 0.906790715000000, 0.679399460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 53 coordinates: [ 0.105401350000000, 0.323905055000000, 0.589014070000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 54 coordinates: [ 0.605401350000000, 0.323905055000000, 0.589014070000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 55 coordinates: [ 0.105401350000000, 0.823905055000000, 0.589014070000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 56 coordinates: [ 0.605401350000000, 0.823905055000000, 0.589014070000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 57 coordinates: [ 0.156790715000000, 0.356989300000000, 0.820600540000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.656790715000000, 0.356989300000000, 0.820600540000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.156790715000000, 0.856989300000000, 0.820600540000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.656790715000000, 0.856989300000000, 0.820600540000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.343209285000000, 0.143010700000000, 0.820600540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.843209285000000, 0.143010700000000, 0.820600540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.343209285000000, 0.643010700000000, 0.820600540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.843209285000000, 0.643010700000000, 0.820600540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 65 coordinates: [ 0.106989300000000, 0.093209285000000, 0.679399460000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 66 coordinates: [ 0.606989300000000, 0.093209285000000, 0.679399460000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 67 coordinates: [ 0.106989300000000, 0.593209285000000, 0.679399460000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 68 coordinates: [ 0.606989300000000, 0.593209285000000, 0.679399460000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 69 coordinates: [ 0.073905055000000, 0.144598650000000, 0.910985930000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 70 coordinates: [ 0.573905055000000, 0.144598650000000, 0.910985930000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 71 coordinates: [ 0.073905055000000, 0.644598650000000, 0.910985930000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 72 coordinates: [ 0.573905055000000, 0.644598650000000, 0.910985930000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 73 coordinates: [ 0.394598650000000, 0.176094945000000, 0.589014070000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 74 coordinates: [ 0.894598650000000, 0.176094945000000, 0.589014070000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 75 coordinates: [ 0.394598650000000, 0.676094945000000, 0.589014070000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 76 coordinates: [ 0.894598650000000, 0.676094945000000, 0.589014070000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 77 coordinates: [ 0.426094945000000, 0.355401350000000, 0.910985930000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 78 coordinates: [ 0.926094945000000, 0.355401350000000, 0.910985930000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 79 coordinates: [ 0.426094945000000, 0.855401350000000, 0.910985930000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 80 coordinates: [ 0.926094945000000, 0.855401350000000, 0.910985930000000 ] mass: 18.998403 reduced_to: 45 - symbol: Ca # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Hf # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 89 - symbol: Hf # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 89born_effective_charge:- # 1 (Li) - [ 1.257671930000000, 0.049316400000000, -0.000000000000000 ] - [ -0.049316410000000, 1.257671930000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.862971490000000 ]- # 2 (Li) - [ 1.103656560000000, -0.027285080000000, 0.000000000000000 ] - [ 0.027285080000000, 1.103656560000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.117866480000000 ]- # 3 (F) - [ -1.028886110000000, 0.319478500000000, -0.032480640000000 ] - [ 0.332849780000000, -1.359762120000000, 0.351022950000000 ] - [ -0.062759950000000, 0.332681090000000, -0.991962240000000 ]- # 4 (F) - [ -1.006485960000000, -0.001728230000000, 0.321289640000000 ] - [ -0.024583780000000, -1.064435530000000, 0.361944340000000 ] - [ 0.290679680000000, 0.310955970000000, -1.313368480000000 ]- # 5 (F) - [ -1.359762120000000, -0.332849780000000, -0.351022950000000 ] - [ -0.319478500000000, -1.028886110000000, -0.032480640000000 ] - [ -0.332681090000000, -0.062759950000000, -0.991962240000000 ]- # 6 (F) - [ -1.359762120000000, -0.332849780000000, 0.351022950000000 ] - [ -0.319478500000000, -1.028886110000000, 0.032480640000000 ] - [ 0.332681090000000, 0.062759950000000, -0.991962240000000 ]- # 7 (F) - [ -1.028886110000000, 0.319478500000000, 0.032480640000000 ] - [ 0.332849780000000, -1.359762120000000, -0.351022950000000 ] - [ 0.062759950000000, -0.332681090000000, -0.991962240000000 ]- # 8 (F) - [ -1.064435530000000, 0.024583780000000, -0.361944340000000 ] - [ 0.001728230000000, -1.006485960000000, 0.321289640000000 ] - [ -0.310955970000000, 0.290679680000000, -1.313368480000000 ]- # 9 (F) - [ -1.006485960000000, -0.001728230000000, -0.321289640000000 ] - [ -0.024583780000000, -1.064435530000000, -0.361944340000000 ] - [ -0.290679680000000, -0.310955970000000, -1.313368480000000 ]- # 10 (F) - [ -1.064435530000000, 0.024583780000000, 0.361944340000000 ] - [ 0.001728230000000, -1.006485960000000, -0.321289640000000 ] - [ 0.310955970000000, -0.290679680000000, -1.313368480000000 ]- # 11 (Ca) - [ 2.261830980000000, -0.014639490000000, 0.000000000000000 ] - [ 0.014639500000000, 2.261830980000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.672388460000000 ]- # 12 (Hf) - [ 4.295980010000000, -0.026360380000000, 0.000000000000000 ] - [ 0.026360380000000, 4.295980010000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.568096430000000 ]dielectric_constant: - [ 2.318138410000000, 0.000002340000000, 0.000000000000000 ] - [ -0.000002340000000, 2.318138410000000, 0.000000000000000 ] - 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