# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8068d4c5-5c9d-43ab-a8e8-2cbb0d74d4bf/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 Ca4Al6TeO12 / I-43m (217) / materials id 15312](https://mdr.nims.go.jp/datasets/08c8f414-fc38-49ab-84bf-74ee070def5b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.575942595000000, 4.575942595000000, 4.575942595000000 ] # a - [ 4.575942595000000, -4.575942595000000, 4.575942595000000 ] # b - [ 4.575942595000000, 4.575942595000000, -4.575942595000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.283713351868745, 0.583301479850097 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.299588127981352, 0.716286648131255, 0.716286648131255 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.416698520149903, 0.700411872018648, 0.416698520149903 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.416698520149903, 0.416698520149903, 0.700411872018648 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.583301479850097, 0.000000000000000, 0.283713351868745 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.716286648131255, 0.299588127981352, 0.716286648131255 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.716286648131255, 0.716286648131255, 0.299588127981352 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.583301479850097, 0.283713351868745, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.583301479850097, 0.283713351868745 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.283713351868745, 0.583301479850097, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.700411872018648, 0.416698520149903, 0.416698520149903 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.283713351868745, 0.000000000000000, 0.583301479850097 ] mass: 15.999400 - symbol: Al # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Ca # 19 coordinates: [ 0.610295481489754, 0.610295481489754, 0.610295481489754 ] mass: 40.078000 - symbol: Ca # 20 coordinates: [ 0.389704518510246, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.389704518510246 ] mass: 40.078000 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.389704518510246, 0.000000000000000 ] mass: 40.078000 - symbol: Te # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.109267104999598, 0.109267104999598 ] # a* - [ 0.109267104999598, 0.000000000000000, 0.109267104999598 ] # b* - [ 0.109267104999598, 0.109267104999598, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.151885190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.151885190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.151885190000000 ] # c points: - symbol: O # 1 coordinates: [ 0.433507415859421, 0.149794063990676, 0.850205936009324 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.566492584140579, 0.149794063990676, 0.149794063990676 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.850205936009324, 0.566492584140579, 0.850205936009324 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.350205936009324, 0.350205936009324, 0.066492584140579 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.350205936009324, 0.933507415859421, 0.649794063990676 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.149794063990676, 0.566492584140579, 0.149794063990676 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.149794063990676, 0.149794063990676, 0.566492584140579 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.850205936009324, 0.149794063990676, 0.433507415859421 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.933507415859421, 0.350205936009324, 0.649794063990676 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.149794063990676, 0.850205936009324, 0.433507415859421 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.566492584140579, 0.850205936009324, 0.850205936009324 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.149794063990676, 0.433507415859421, 0.850205936009324 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.933507415859421, 0.649794063990676, 0.350205936009324 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.066492584140579, 0.649794063990676, 0.649794063990676 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.350205936009324, 0.066492584140579, 0.350205936009324 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.850205936009324, 0.850205936009324, 0.566492584140579 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.850205936009324, 0.433507415859421, 0.149794063990676 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.649794063990676, 0.066492584140579, 0.649794063990676 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.649794063990676, 0.649794063990676, 0.066492584140579 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.350205936009324, 0.649794063990676, 0.933507415859421 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.433507415859421, 0.850205936009324, 0.149794063990676 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.649794063990676, 0.350205936009324, 0.933507415859421 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.066492584140579, 0.350205936009324, 0.350205936009324 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.649794063990676, 0.933507415859421, 0.350205936009324 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 34 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Ca # 37 coordinates: [ 0.305147740744877, 0.305147740744877, 0.305147740744877 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.305147740744877, 0.694852259255123, 0.694852259255123 ] mass: 40.078000 reduced_to: 38 - symbol: Ca # 39 coordinates: [ 0.194852259255123, 0.194852259255123, 0.805147740744877 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 40 coordinates: [ 0.694852259255123, 0.305147740744877, 0.694852259255123 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 41 coordinates: [ 0.805147740744877, 0.805147740744877, 0.805147740744877 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 42 coordinates: [ 0.805147740744877, 0.194852259255123, 0.194852259255123 ] mass: 40.078000 reduced_to: 38 - symbol: Ca # 43 coordinates: [ 0.694852259255123, 0.694852259255123, 0.305147740744877 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 44 coordinates: [ 0.194852259255123, 0.805147740744877, 0.194852259255123 ] mass: 40.078000 reduced_to: 40 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 45supercell: lattice: - [ 9.151885190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.151885190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.151885190000000 ] # c points: - symbol: O # 1 coordinates: [ 0.433507415859421, 0.149794063990676, 0.850205936009324 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.566492584140579, 0.149794063990676, 0.149794063990676 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.850205936009324, 0.566492584140579, 0.850205936009324 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.350205936009324, 0.350205936009324, 0.066492584140579 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.350205936009324, 0.933507415859421, 0.649794063990676 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.149794063990676, 0.566492584140579, 0.149794063990676 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.149794063990676, 0.149794063990676, 0.566492584140579 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.850205936009324, 0.149794063990676, 0.433507415859421 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.933507415859421, 0.350205936009324, 0.649794063990676 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.149794063990676, 0.850205936009324, 0.433507415859421 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.566492584140579, 0.850205936009324, 0.850205936009324 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.149794063990676, 0.433507415859421, 0.850205936009324 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.933507415859421, 0.649794063990676, 0.350205936009324 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.066492584140579, 0.649794063990676, 0.649794063990676 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.350205936009324, 0.066492584140579, 0.350205936009324 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.850205936009324, 0.850205936009324, 0.566492584140579 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.850205936009324, 0.433507415859421, 0.149794063990676 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.649794063990676, 0.066492584140579, 0.649794063990676 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.649794063990676, 0.649794063990676, 0.066492584140579 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.350205936009324, 0.649794063990676, 0.933507415859421 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.433507415859421, 0.850205936009324, 0.149794063990676 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.649794063990676, 0.350205936009324, 0.933507415859421 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.066492584140579, 0.350205936009324, 0.350205936009324 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.649794063990676, 0.933507415859421, 0.350205936009324 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 34 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Ca # 37 coordinates: [ 0.305147740744877, 0.305147740744877, 0.305147740744877 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.305147740744877, 0.694852259255123, 0.694852259255123 ] mass: 40.078000 reduced_to: 38 - symbol: Ca # 39 coordinates: [ 0.194852259255123, 0.194852259255123, 0.805147740744877 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 40 coordinates: [ 0.694852259255123, 0.305147740744877, 0.694852259255123 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 41 coordinates: [ 0.805147740744877, 0.805147740744877, 0.805147740744877 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 42 coordinates: [ 0.805147740744877, 0.194852259255123, 0.194852259255123 ] mass: 40.078000 reduced_to: 38 - symbol: Ca # 43 coordinates: [ 0.694852259255123, 0.694852259255123, 0.305147740744877 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 44 coordinates: [ 0.194852259255123, 0.805147740744877, 0.194852259255123 ] mass: 40.078000 reduced_to: 40 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 45nac: born_effective_charge: - # 1 (O) - [ -1.975477611304346, 0.049817390000000, -0.049817390000000 ] - [ 0.025615530000000, -1.800193551304349, -0.447056040000000 ] - [ -0.025615530000000, -0.447056040000000, -1.800193551304349 ] - # 2 (O) - [ -1.975477611304346, -0.049817390000000, -0.049817390000000 ] - [ -0.025615530000000, -1.800193551304349, 0.447056040000000 ] - [ -0.025615530000000, 0.447056040000000, -1.800193551304349 ] - # 3 (O) - [ -1.800193551304349, 0.025615530000000, 0.447056040000000 ] - [ 0.049817390000000, -1.975477611304346, 0.049817390000000 ] - [ 0.447056040000000, 0.025615530000000, -1.800193551304349 ] - # 4 (O) - [ -1.800193551304349, 0.447056040000000, 0.025615530000000 ] - [ 0.447056040000000, -1.800193551304349, 0.025615530000000 ] - [ 0.049817390000000, 0.049817390000000, -1.975477611304346 ] - # 5 (O) - [ -1.800193551304349, -0.025615530000000, -0.447056040000000 ] - [ -0.049817390000000, -1.975477611304346, 0.049817390000000 ] - [ -0.447056040000000, 0.025615530000000, -1.800193551304349 ] - # 6 (O) - [ -1.800193551304349, -0.025615530000000, 0.447056040000000 ] - [ -0.049817390000000, -1.975477611304346, -0.049817390000000 ] - [ 0.447056040000000, -0.025615530000000, -1.800193551304349 ] - # 7 (O) - [ -1.800193551304349, 0.447056040000000, -0.025615530000000 ] - [ 0.447056040000000, -1.800193551304349, -0.025615530000000 ] - [ -0.049817390000000, -0.049817390000000, -1.975477611304346 ] - # 8 (O) - [ -1.800193551304349, -0.447056040000000, -0.025615530000000 ] - [ -0.447056040000000, -1.800193551304349, 0.025615530000000 ] - [ -0.049817390000000, 0.049817390000000, -1.975477611304346 ] - # 9 (O) - [ -1.975477611304346, -0.049817390000000, 0.049817390000000 ] - [ -0.025615530000000, -1.800193551304349, -0.447056040000000 ] - [ 0.025615530000000, -0.447056040000000, -1.800193551304349 ] - # 10 (O) - [ -1.800193551304349, -0.447056040000000, 0.025615530000000 ] - [ -0.447056040000000, -1.800193551304349, -0.025615530000000 ] - [ 0.049817390000000, -0.049817390000000, -1.975477611304346 ] - # 11 (O) - [ -1.975477611304346, 0.049817390000000, 0.049817390000000 ] - [ 0.025615530000000, -1.800193551304349, 0.447056040000000 ] - [ 0.025615530000000, 0.447056040000000, -1.800193551304349 ] - # 12 (O) - [ -1.800193551304349, 0.025615530000000, -0.447056040000000 ] - [ 0.049817390000000, -1.975477611304346, -0.049817390000000 ] - [ -0.447056040000000, -0.025615530000000, -1.800193551304349 ] - # 13 (Al) - [ 2.352692828695651, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.596343888695653, 0.048967420000000 ] - [ -0.000000000000000, -0.048967420000000, 2.596343888695653 ] - # 14 (Al) - [ 2.352692828695651, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.596343888695653, -0.048967420000000 ] - [ -0.000000000000000, 0.048967420000000, 2.596343888695653 ] - # 15 (Al) - [ 2.596343888695653, 0.000000000000000, 0.048967420000000 ] - [ -0.000000000000000, 2.352692828695651, -0.000000000000000 ] - [ -0.048967420000000, 0.000000000000000, 2.596343888695653 ] - # 16 (Al) - [ 2.596343888695653, 0.000000000000000, -0.048967420000000 ] - [ -0.000000000000000, 2.352692828695651, -0.000000000000000 ] - [ 0.048967420000000, 0.000000000000000, 2.596343888695653 ] - # 17 (Al) - [ 2.596343888695653, 0.048967420000000, -0.000000000000000 ] - [ -0.048967420000000, 2.596343888695653, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.352692828695651 ] - # 18 (Al) - [ 2.596343888695653, -0.048967420000000, -0.000000000000000 ] - [ 0.048967420000000, 2.596343888695653, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.352692828695651 ] - # 19 (Ca) - [ 2.222836218695655, 0.001408020000000, 0.001408020000000 ] - [ 0.001408020000000, 2.222836218695655, 0.001408020000000 ] - [ 0.001408020000000, 0.001408020000000, 2.222836218695655 ] - # 20 (Ca) - [ 2.222836218695655, -0.001408020000000, -0.001408020000000 ] - [ -0.001408020000000, 2.222836218695655, 0.001408020000000 ] - [ -0.001408020000000, 0.001408020000000, 2.222836218695655 ] - # 21 (Ca) - [ 2.222836218695655, 0.001408020000000, -0.001408020000000 ] - [ 0.001408020000000, 2.222836218695655, -0.001408020000000 ] - [ -0.001408020000000, -0.001408020000000, 2.222836218695655 ] - # 22 (Ca) - [ 2.222836218695655, -0.001408020000000, 0.001408020000000 ] - [ -0.001408020000000, 2.222836218695655, -0.001408020000000 ] - [ 0.001408020000000, -0.001408020000000, 2.222836218695655 ] - # 23 (Te) - [ -1.678647231304347, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.678647231304347, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.678647231304347 ] dielectric_constant: - [ 3.070875710000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.070875710000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.070875710000001 ] 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: - [ 0.0100000000000000, 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: [ 13, 14, 15, 16, 17, 18 ] - atom: 2 pair_distance: 2.99978221 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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