# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/bb5ccb20-e0f2-4cc6-9335-076a429a7e76/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 [First-principles lattice thermal conductivity calculation for Ca6HfO8 / Fm-3m (225) / materials id 755421](https://mdr.nims.go.jp/datasets/f4f8a188-a6e6-41f8-8799-c367bcd1f25e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.734148744999999, 4.734148744999999 ] # a - [ 4.734148744999999, 0.000000000000000, 4.734148744999999 ] # b - [ 4.734148744999999, 4.734148744999999, 0.000000000000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Hf # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: O # 8 coordinates: [ 0.779405167779369, 0.220594832220631, 0.220594832220631 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.220594832220631, 0.220594832220631, 0.779405167779369 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.779405167779369, 0.220594832220631, 0.779405167779369 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.779405167779369, 0.779405167779369, 0.220594832220631 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.220594832220631, 0.779405167779369, 0.220594832220631 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.220594832220631, 0.779405167779369, 0.779405167779369 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.105615608408603, 0.105615608408603, 0.105615608408603 ] # a* - [ 0.105615608408603, -0.105615608408603, 0.105615608408603 ] # b* - [ 0.105615608408603, 0.105615608408603, -0.105615608408603 ] # c*unit_cell: lattice: - [ 9.468297489999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.468297489999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.468297489999998 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 9 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 19 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Hf # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.220594832220631, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.720594832220631 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.279405167779369, 0.000000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779405167779369 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.720594832220631, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.779405167779369, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.220594832220631, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.220594832220631 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.779405167779369, 0.500000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.279405167779369 ] mass: 15.999400 reduced_to: 33 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.220594832220631, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 44 coordinates: [ 0.779405167779369, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 45 coordinates: [ 0.720594832220631, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.220594832220631 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.000000000000000, 0.279405167779369, 0.500000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.500000000000000, 0.000000000000000, 0.279405167779369 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.000000000000000, 0.720594832220631, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.279405167779369, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.720594832220631, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.720594832220631 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.000000000000000, 0.779405167779369, 0.000000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.500000000000000, 0.500000000000000, 0.779405167779369 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.220594832220631, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.279405167779369, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 9.468297489999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.468297489999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.468297489999998 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 9 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 19 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Hf # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.220594832220631, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.720594832220631 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.279405167779369, 0.000000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779405167779369 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.720594832220631, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.779405167779369, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.220594832220631, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.220594832220631 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.779405167779369, 0.500000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.279405167779369 ] mass: 15.999400 reduced_to: 33 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.220594832220631, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 44 coordinates: [ 0.779405167779369, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 45 coordinates: [ 0.720594832220631, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.220594832220631 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.000000000000000, 0.279405167779369, 0.500000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.500000000000000, 0.000000000000000, 0.279405167779369 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.000000000000000, 0.720594832220631, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.279405167779369, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.720594832220631, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.720594832220631 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.000000000000000, 0.779405167779369, 0.000000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.500000000000000, 0.500000000000000, 0.779405167779369 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.220594832220631, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.279405167779369, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 36nac: born_effective_charge: - # 1 (Ca) - [ 2.405920131333342, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.343713101333333, -0.660413030000001 ] - [ 0.000000000000000, -0.660413030000001, 2.343713101333333 ] - # 2 (Ca) - [ 2.343713101333333, 0.660413030000001, 0.000000000000000 ] - [ 0.660413030000001, 2.343713101333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.405920131333342 ] - # 3 (Ca) - [ 2.343713101333333, 0.000000000000000, 0.660413030000001 ] - [ 0.000000000000000, 2.405920131333342, 0.000000000000000 ] - [ 0.660413030000001, 0.000000000000000, 2.343713101333333 ] - # 4 (Ca) - [ 2.343713101333333, 0.000000000000000, -0.660413030000001 ] - [ 0.000000000000000, 2.405920131333342, 0.000000000000000 ] - [ -0.660413030000001, 0.000000000000000, 2.343713101333333 ] - # 5 (Ca) - [ 2.343713101333333, -0.660413030000001, 0.000000000000000 ] - [ -0.660413030000001, 2.343713101333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.405920131333342 ] - # 6 (Ca) - [ 2.405920131333342, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.343713101333333, 0.660413030000001 ] - [ 0.000000000000000, 0.660413030000001, 2.343713101333333 ] - # 7 (Hf) - [ 4.358965461333340, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.358965461333340, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.358965461333340 ] - # 8 (O) - [ -2.599545468666676, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.182542398666662, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.182542398666662 ] - # 9 (O) - [ -2.308198798666679, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.308198798666679, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.308198798666679 ] - # 10 (O) - [ -2.182542398666662, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.182542398666662, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.599545468666676 ] - # 11 (O) - [ -2.182542398666662, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.599545468666676, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.182542398666662 ] - # 12 (O) - [ -2.182542398666662, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.182542398666662, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.599545468666676 ] - # 13 (O) - [ -2.182542398666662, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.599545468666676, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.182542398666662 ] - # 14 (O) - [ -2.308198798666679, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.308198798666679, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.308198798666679 ] - # 15 (O) - [ -2.599545468666676, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.182542398666662, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.182542398666662 ] dielectric_constant: - [ 3.680351180000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.680351180000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.680351180000002 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 13, 14, 15, 16 ] - atom: 2 pair_distance: 3.34754868 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17, 18, 19, 20, 21, 22 ] - atom: 3 pair_distance: 3.34754868 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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