# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d02e361a-6c68-4bd6-b5f4-1a116a743277/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 SrLi2Ta2O7 / I4/mmm (139) / materials id 6259](https://mdr.nims.go.jp/datasets/792c980a-c70f-41a7-8380-87cb6a7e743e) ## 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/mmm" number: 139 Hall_symbol: "-I 4 2"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: - [ -1.973034280000000, 1.973034280000000, 9.065239575000000 ] # a - [ 1.973034280000000, -1.973034280000000, 9.065239575000000 ] # b - [ 1.973034280000000, 1.973034280000000, -9.065239575000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.395743330000000, 0.895743330000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.895743330000000, 0.395743330000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.604256670000000, 0.104256670000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.104256670000000, 0.604256670000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.718832250000000, 0.718832250000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.281167750000000, 0.281167750000000, 0.000000000000000 ] mass: 15.999400 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Ta # 11 coordinates: [ 0.384985330000000, 0.384985330000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 12 coordinates: [ 0.615014670000000, 0.615014670000000, 0.000000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.253416783006933, 0.055155740326918 ] # a* - [ 0.253416783006933, 0.000000000000000, 0.055155740326918 ] # b* - [ 0.253416783006933, 0.253416783006933, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.946068560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.946068560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.130479149999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] 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, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.395743330000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.395743330000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.104256670000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.104256670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.218832250000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.281167750000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.895743330000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.895743330000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.604256670000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.604256670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.718832250000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.781167750000000 ] mass: 15.999400 reduced_to: 11 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Ta # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384985330000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.115014670000000 ] mass: 180.947880 reduced_to: 22 - symbol: Ta # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.884985330000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615014670000000 ] mass: 180.947880 reduced_to: 22supercell: lattice: - [ 7.892137120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.892137120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.130479149999999 ] # 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, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] 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, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: O # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.395743330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.395743330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.395743330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.395743330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.395743330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.395743330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.395743330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.395743330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.104256670000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.104256670000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.104256670000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.104256670000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.104256670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.104256670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.104256670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.104256670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.218832250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.218832250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.218832250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.218832250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.281167750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.281167750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.281167750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.281167750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.895743330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.895743330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.895743330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.895743330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.895743330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.895743330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.895743330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.895743330000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.604256670000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.604256670000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.604256670000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.604256670000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.604256670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.604256670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.604256670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.604256670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.718832250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.718832250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.718832250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.718832250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.781167750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.781167750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.781167750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.781167750000000 ] mass: 15.999400 reduced_to: 41 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Ta # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384985330000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.384985330000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.384985330000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.384985330000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.115014670000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.115014670000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.115014670000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.115014670000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.884985330000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.884985330000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.884985330000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.884985330000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615014670000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.615014670000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.615014670000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.615014670000000 ] mass: 180.947880 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 1.027822690000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.027822690000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.371533170000000 ]- # 2 (Li) - [ 1.027822690000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.027822690000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.371533170000000 ]- # 3 (O) - [ -2.068711880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.068711880000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -4.375025470000000 ]- # 4 (O) - [ -6.002966680000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000001, -1.702133550000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.430528260000000 ]- # 5 (O) - [ -1.702133550000000, 0.000000000000001, -0.000000000000000 ] - [ 0.000000000000001, -6.002966680000000, -0.000000000000001 ] - [ -0.000000000000000, -0.000000000000000, -1.430528260000000 ]- # 6 (O) - [ -6.002966680000000, -0.000000000000001, -0.000000000000001 ] - [ -0.000000000000001, -1.702133550000001, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.430528260000000 ]- # 7 (O) - [ -1.702133550000000, 0.000000000000001, -0.000000000000000 ] - [ 0.000000000000001, -6.002966680000000, -0.000000000000001 ] - [ -0.000000000000000, -0.000000000000000, -1.430528260000000 ]- # 8 (O) - [ -1.517940110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.517940110000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.710986620000000 ]- # 9 (O) - [ -1.517940110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.517940110000001, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.710986620000000 ]- # 10 (Sr) - [ 2.567844980000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.567844980000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.133157930000000 ]- # 11 (Ta) - [ 7.945651120000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 7.945651120000001, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 6.321443750000000 ]- # 12 (Ta) - [ 7.945651120000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 7.945651120000002, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 6.321443750000000 ]dielectric_constant: - [ 4.844170280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.844170280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.375219430000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0353214800000000, 0.0000000000000000, 0.0003409500000000 ] - [ 0.0036736300000000, 0.0000000000000000, -0.0000035600000000 ] - [ -0.0002763000000000, 0.0000000000000000, 0.0000023200000000 ] - [ 0.0003670400000000, 0.0000000000000000, 0.0000006000000000 ] - [ 0.0023790200000000, -0.0045814900000000, 0.0004315900000000 ] - [ 0.0023659200000000, 0.0045307600000000, -0.0004321500000000 ] - [ 0.0023790200000000, 0.0045814900000000, 0.0004315900000000 ] - [ 0.0023659200000000, -0.0045307600000000, -0.0004321500000000 ] - [ 0.0000004800000000, -0.0000094600000000, -0.0000310200000000 ] - [ 0.0000016700000000, 0.0000100200000000, 0.0000293100000000 ] - [ 0.0000004800000000, 0.0000094600000000, -0.0000310200000000 ] - [ 0.0000016700000000, -0.0000100200000000, 0.0000293100000000 ] - [ -0.0000590000000000, 0.0000000000000000, -0.0000007700000000 ] - 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