# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/6db762fd-4c2d-46c8-8fdc-ed4ccdb0855c/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 CsSn / I4_1/acd (142) / materials id 11055](https://mdr.nims.go.jp/datasets/81ba8327-8aea-4ca0-807a-614b4abe062f) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"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: - [ -5.972755749999999, 5.972755749999999, 9.795470594999999 ] # a - [ 5.972755749999999, -5.972755749999999, 9.795470594999999 ] # b - [ 5.972755749999999, 5.972755749999999, -9.795470594999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.865363460000012, 0.196901200000021, 0.455574220000023 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.090210760000011, 0.758673020000002, 0.455574220000023 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.303098799999979, 0.634636539999988, 0.544425779999977 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.508673020000002, 0.553098799999979, 0.168462259999991 ] mass: 118.710000 - symbol: Sn # 5 coordinates: [ 0.384636539999988, 0.340210760000011, 0.831537740000009 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.159789239999989, 0.115363460000012, 0.168462259999991 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.946901200000021, 0.991326979999998, 0.831537740000009 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.741326979999998, 0.409789239999989, 0.544425779999977 ] mass: 118.710000 - symbol: Sn # 9 coordinates: [ 0.884636539999988, 0.053098799999979, 0.044425779999977 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.659789239999989, 0.491326979999998, 0.044425779999977 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.446901200000021, 0.615363460000012, 0.955574220000023 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.241326979999998, 0.696901200000021, 0.331537740000009 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.365363460000012, 0.909789239999989, 0.668462259999991 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.590210760000011, 0.134636539999988, 0.331537740000009 ] mass: 118.710000 - symbol: Sn # 15 coordinates: [ 0.803098799999979, 0.258673020000002, 0.668462259999991 ] mass: 118.710000 - symbol: Sn # 16 coordinates: [ 0.008673020000002, 0.840210760000011, 0.955574220000023 ] mass: 118.710000 - symbol: Cs # 17 coordinates: [ 0.380418940000013, 0.880418940000013, 0.260837880000026 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.869581059999987, 0.630418940000013, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.630418940000013, 0.869581059999987, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.619581059999987, 0.119581059999987, 0.739162119999974 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.369581059999987, 0.369581059999987, 0.239162119999974 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.880418940000013, 0.619581059999987, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.119581059999987, 0.380418940000013, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.130418940000013, 0.130418940000013, 0.760837880000026 ] mass: 132.905452 - symbol: Cs # 25 coordinates: [ 0.982965010000020, 0.375000000000000, 0.107965010000020 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.625000000000000, 0.232965010000020, 0.107965010000020 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.125000000000000, 0.517034989999980, 0.892034989999980 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.267034989999980, 0.875000000000000, 0.892034989999980 ] mass: 132.905452 - symbol: Cs # 29 coordinates: [ 0.767034989999980, 0.875000000000000, 0.392034989999980 ] mass: 132.905452 - symbol: Cs # 30 coordinates: [ 0.125000000000000, 0.017034989999980, 0.392034989999980 ] mass: 132.905452 - symbol: Cs # 31 coordinates: [ 0.625000000000000, 0.732965010000020, 0.607965010000020 ] mass: 132.905452 - symbol: Cs # 32 coordinates: [ 0.482965010000020, 0.375000000000000, 0.607965010000020 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.083713451701085, 0.051043999892687 ] # a* - [ 0.083713451701085, 0.000000000000000, 0.051043999892687 ] # b* - [ 0.083713451701085, 0.083713451701085, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.945511499999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.945511499999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.590941189999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.893555980000016, 0.562018240000007, 0.303345220000005 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.562018240000007, 0.893555980000016, 0.196654779999995 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.437981759999993, 0.106444019999984, 0.196654779999995 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.106444019999984, 0.062018240000007, 0.446654779999995 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.893555980000016, 0.937981759999993, 0.446654779999995 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.062018240000007, 0.106444019999984, 0.053345220000005 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.937981759999993, 0.893555980000016, 0.053345220000005 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.106444019999984, 0.437981759999993, 0.303345220000005 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.606444019999984, 0.437981759999993, 0.446654779999995 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.437981759999993, 0.606444019999984, 0.053345220000005 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.562018240000007, 0.393555980000016, 0.053345220000005 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.393555980000016, 0.937981759999993, 0.303345220000005 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.606444019999984, 0.062018240000007, 0.303345220000005 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.937981759999993, 0.393555980000016, 0.196654779999995 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.062018240000007, 0.606444019999984, 0.196654779999995 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.393555980000016, 0.562018240000007, 0.446654779999995 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.393555980000016, 0.062018240000007, 0.803345220000005 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 18 coordinates: [ 0.062018240000007, 0.393555980000016, 0.696654779999995 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 19 coordinates: [ 0.937981759999993, 0.606444019999984, 0.696654779999995 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 20 coordinates: [ 0.606444019999984, 0.562018240000007, 0.946654779999995 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 21 coordinates: [ 0.393555980000016, 0.437981759999993, 0.946654779999995 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 22 coordinates: [ 0.562018240000007, 0.606444019999984, 0.553345220000005 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 23 coordinates: [ 0.437981759999993, 0.393555980000016, 0.553345220000005 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 24 coordinates: [ 0.606444019999984, 0.937981759999993, 0.803345220000005 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 25 coordinates: [ 0.106444019999984, 0.937981759999993, 0.946654779999995 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 26 coordinates: [ 0.937981759999993, 0.106444019999984, 0.553345220000005 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 27 coordinates: [ 0.062018240000007, 0.893555980000016, 0.553345220000005 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 28 coordinates: [ 0.893555980000016, 0.437981759999993, 0.803345220000005 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 29 coordinates: [ 0.106444019999984, 0.562018240000007, 0.803345220000005 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 30 coordinates: [ 0.437981759999993, 0.893555980000016, 0.696654779999995 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 31 coordinates: [ 0.562018240000007, 0.106444019999984, 0.696654779999995 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 32 coordinates: [ 0.893555980000016, 0.062018240000007, 0.946654779999995 ] mass: 118.710000 reduced_to: 16 - symbol: Cs # 33 coordinates: [ 0.880418940000013, 0.380418940000013, 0.000000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.380418940000013, 0.619581059999987, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.619581059999987, 0.380418940000013, 0.250000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.119581059999987, 0.619581059999987, 0.000000000000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 37 coordinates: [ 0.119581059999987, 0.119581059999987, 0.250000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.619581059999987, 0.880418940000013, 0.000000000000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 39 coordinates: [ 0.380418940000013, 0.119581059999987, 0.000000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.880418940000013, 0.880418940000013, 0.250000000000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.250000000000000, 0.857965010000020, 0.125000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.857965010000020, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 43 coordinates: [ 0.142034989999980, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.750000000000000, 0.142034989999980, 0.125000000000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 45 coordinates: [ 0.750000000000000, 0.642034989999980, 0.125000000000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.642034989999980, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 46 - symbol: Cs # 47 coordinates: [ 0.357965010000020, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 47 - symbol: Cs # 48 coordinates: [ 0.250000000000000, 0.357965010000020, 0.125000000000000 ] mass: 132.905452 reduced_to: 48 - symbol: Cs # 49 coordinates: [ 0.380418940000013, 0.880418940000013, 0.500000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 50 coordinates: [ 0.880418940000013, 0.119581059999987, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 51 coordinates: [ 0.119581059999987, 0.880418940000013, 0.750000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 52 coordinates: [ 0.619581059999987, 0.119581059999987, 0.500000000000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 53 coordinates: [ 0.619581059999987, 0.619581059999987, 0.750000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 54 coordinates: [ 0.119581059999987, 0.380418940000013, 0.500000000000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 55 coordinates: [ 0.880418940000013, 0.619581059999987, 0.500000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 56 coordinates: [ 0.380418940000013, 0.380418940000013, 0.750000000000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 57 coordinates: [ 0.750000000000000, 0.357965010000020, 0.625000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 58 coordinates: [ 0.357965010000020, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 59 coordinates: [ 0.642034989999980, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 60 coordinates: [ 0.250000000000000, 0.642034989999980, 0.625000000000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 61 coordinates: [ 0.250000000000000, 0.142034989999980, 0.625000000000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 62 coordinates: [ 0.142034989999980, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 46 - symbol: Cs # 63 coordinates: [ 0.857965010000020, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 47 - symbol: Cs # 64 coordinates: [ 0.750000000000000, 0.857965010000020, 0.625000000000000 ] mass: 132.905452 reduced_to: 48supercell: lattice: - [ 11.945511499999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.945511499999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.590941189999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.893555980000016, 0.562018240000007, 0.303345220000005 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.562018240000007, 0.893555980000016, 0.196654779999995 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.437981759999993, 0.106444019999984, 0.196654779999995 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.106444019999984, 0.062018240000007, 0.446654779999995 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.893555980000016, 0.937981759999993, 0.446654779999995 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.062018240000007, 0.106444019999984, 0.053345220000005 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.937981759999993, 0.893555980000016, 0.053345220000005 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.106444019999984, 0.437981759999993, 0.303345220000005 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.606444019999984, 0.437981759999993, 0.446654779999995 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.437981759999993, 0.606444019999984, 0.053345220000005 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.562018240000007, 0.393555980000016, 0.053345220000005 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.393555980000016, 0.937981759999993, 0.303345220000005 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.606444019999984, 0.062018240000007, 0.303345220000005 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.937981759999993, 0.393555980000016, 0.196654779999995 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.062018240000007, 0.606444019999984, 0.196654779999995 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.393555980000016, 0.562018240000007, 0.446654779999995 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.393555980000016, 0.062018240000007, 0.803345220000005 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 18 coordinates: [ 0.062018240000007, 0.393555980000016, 0.696654779999995 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 19 coordinates: [ 0.937981759999993, 0.606444019999984, 0.696654779999995 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 20 coordinates: [ 0.606444019999984, 0.562018240000007, 0.946654779999995 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 21 coordinates: [ 0.393555980000016, 0.437981759999993, 0.946654779999995 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 22 coordinates: [ 0.562018240000007, 0.606444019999984, 0.553345220000005 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 23 coordinates: [ 0.437981759999993, 0.393555980000016, 0.553345220000005 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 24 coordinates: [ 0.606444019999984, 0.937981759999993, 0.803345220000005 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 25 coordinates: [ 0.106444019999984, 0.937981759999993, 0.946654779999995 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 26 coordinates: [ 0.937981759999993, 0.106444019999984, 0.553345220000005 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 27 coordinates: [ 0.062018240000007, 0.893555980000016, 0.553345220000005 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 28 coordinates: [ 0.893555980000016, 0.437981759999993, 0.803345220000005 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 29 coordinates: [ 0.106444019999984, 0.562018240000007, 0.803345220000005 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 30 coordinates: [ 0.437981759999993, 0.893555980000016, 0.696654779999995 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 31 coordinates: [ 0.562018240000007, 0.106444019999984, 0.696654779999995 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 32 coordinates: [ 0.893555980000016, 0.062018240000007, 0.946654779999995 ] mass: 118.710000 reduced_to: 16 - symbol: Cs # 33 coordinates: [ 0.880418940000013, 0.380418940000013, 0.000000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.380418940000013, 0.619581059999987, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.619581059999987, 0.380418940000013, 0.250000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.119581059999987, 0.619581059999987, 0.000000000000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 37 coordinates: [ 0.119581059999987, 0.119581059999987, 0.250000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.619581059999987, 0.880418940000013, 0.000000000000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 39 coordinates: [ 0.380418940000013, 0.119581059999987, 0.000000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.880418940000013, 0.880418940000013, 0.250000000000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.250000000000000, 0.857965010000020, 0.125000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.857965010000020, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 43 coordinates: [ 0.142034989999980, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.750000000000000, 0.142034989999980, 0.125000000000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 45 coordinates: [ 0.750000000000000, 0.642034989999980, 0.125000000000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.642034989999980, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 46 - symbol: Cs # 47 coordinates: [ 0.357965010000020, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 47 - symbol: Cs # 48 coordinates: [ 0.250000000000000, 0.357965010000020, 0.125000000000000 ] mass: 132.905452 reduced_to: 48 - symbol: Cs # 49 coordinates: [ 0.380418940000013, 0.880418940000013, 0.500000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 50 coordinates: [ 0.880418940000013, 0.119581059999987, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 51 coordinates: [ 0.119581059999987, 0.880418940000013, 0.750000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 52 coordinates: [ 0.619581059999987, 0.119581059999987, 0.500000000000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 53 coordinates: [ 0.619581059999987, 0.619581059999987, 0.750000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 54 coordinates: [ 0.119581059999987, 0.380418940000013, 0.500000000000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 55 coordinates: [ 0.880418940000013, 0.619581059999987, 0.500000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 56 coordinates: [ 0.380418940000013, 0.380418940000013, 0.750000000000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 57 coordinates: [ 0.750000000000000, 0.357965010000020, 0.625000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 58 coordinates: [ 0.357965010000020, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 59 coordinates: [ 0.642034989999980, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 60 coordinates: [ 0.250000000000000, 0.642034989999980, 0.625000000000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 61 coordinates: [ 0.250000000000000, 0.142034989999980, 0.625000000000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 62 coordinates: [ 0.142034989999980, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 46 - symbol: Cs # 63 coordinates: [ 0.857965010000020, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 47 - symbol: Cs # 64 coordinates: [ 0.750000000000000, 0.857965010000020, 0.625000000000000 ] mass: 132.905452 reduced_to: 48nac: born_effective_charge: - # 1 (Sn) - [ -1.335807821250000, 0.403015650000000, 0.287603720000000 ] - [ 0.430141520000000, -1.199948771249999, -0.431017620000000 ] - [ 0.382297390000000, -0.464516800000000, -1.271542650000001 ] - # 2 (Sn) - [ -1.199948771249999, 0.430141520000000, 0.431017620000000 ] - [ 0.403015650000000, -1.335807821250000, -0.287603720000000 ] - [ 0.464516800000000, -0.382297390000000, -1.271542650000001 ] - # 3 (Sn) - [ -1.199948771249999, 0.430141520000000, -0.431017620000000 ] - [ 0.403015650000000, -1.335807821250000, 0.287603720000000 ] - [ -0.464516800000000, 0.382297390000000, -1.271542650000001 ] - # 4 (Sn) - [ -1.335807821250000, -0.403015650000000, 0.287603720000000 ] - [ -0.430141520000000, -1.199948771249999, 0.431017620000000 ] - [ 0.382297390000000, 0.464516800000000, -1.271542650000001 ] - # 5 (Sn) - [ -1.335807821250000, -0.403015650000000, -0.287603720000000 ] - [ -0.430141520000000, -1.199948771249999, -0.431017620000000 ] - [ -0.382297390000000, -0.464516800000000, -1.271542650000001 ] - # 6 (Sn) - [ -1.199948771249999, -0.430141520000000, -0.431017620000000 ] - [ -0.403015650000000, -1.335807821250000, -0.287603720000000 ] - [ -0.464516800000000, -0.382297390000000, -1.271542650000001 ] - # 7 (Sn) - [ -1.199948771249999, -0.430141520000000, 0.431017620000000 ] - [ -0.403015650000000, -1.335807821250000, 0.287603720000000 ] - [ 0.464516800000000, 0.382297390000000, -1.271542650000001 ] - # 8 (Sn) - [ -1.335807821250000, 0.403015650000000, -0.287603720000000 ] - [ 0.430141520000000, -1.199948771249999, 0.431017620000000 ] - [ -0.382297390000000, 0.464516800000000, -1.271542650000001 ] - # 9 (Sn) - [ -1.335807821250000, 0.403015650000000, 0.287603720000000 ] - [ 0.430141520000000, -1.199948771249999, -0.431017620000000 ] - [ 0.382297390000000, -0.464516800000000, -1.271542650000001 ] - # 10 (Sn) - [ -1.199948771249999, 0.430141520000000, 0.431017620000000 ] - [ 0.403015650000000, -1.335807821250000, -0.287603720000000 ] - [ 0.464516800000000, -0.382297390000000, -1.271542650000001 ] - # 11 (Sn) - [ -1.199948771249999, 0.430141520000000, -0.431017620000000 ] - [ 0.403015650000000, -1.335807821250000, 0.287603720000000 ] - [ -0.464516800000000, 0.382297390000000, -1.271542650000001 ] - # 12 (Sn) - [ -1.335807821250000, -0.403015650000000, 0.287603720000000 ] - [ -0.430141520000000, -1.199948771249999, 0.431017620000000 ] - [ 0.382297390000000, 0.464516800000000, -1.271542650000001 ] - # 13 (Sn) - [ -1.335807821250000, -0.403015650000000, -0.287603720000000 ] - [ -0.430141520000000, -1.199948771249999, -0.431017620000000 ] - [ -0.382297390000000, -0.464516800000000, -1.271542650000001 ] - # 14 (Sn) - [ -1.199948771249999, -0.430141520000000, -0.431017620000000 ] - [ -0.403015650000000, -1.335807821250000, -0.287603720000000 ] - [ -0.464516800000000, -0.382297390000000, -1.271542650000001 ] - # 15 (Sn) - [ -1.199948771249999, -0.430141520000000, 0.431017620000000 ] - [ -0.403015650000000, -1.335807821250000, 0.287603720000000 ] - [ 0.464516800000000, 0.382297390000000, -1.271542650000001 ] - # 16 (Sn) - [ -1.335807821250000, 0.403015650000000, -0.287603720000000 ] - [ 0.430141520000000, -1.199948771249999, 0.431017620000000 ] - [ -0.382297390000000, 0.464516800000000, -1.271542650000001 ] - # 17 (Cs) - [ 1.157309928750000, -0.313778150000000, -0.099100250000000 ] - [ -0.313778150000000, 1.157309928750000, 0.099100250000000 ] - [ 0.018941760000000, -0.018941760000000, 1.464486350000000 ] - # 18 (Cs) - [ 1.157309928750000, 0.313778150000000, 0.099100250000000 ] - [ 0.313778150000000, 1.157309928750000, 0.099100250000000 ] - [ -0.018941760000000, -0.018941760000000, 1.464486350000000 ] - # 19 (Cs) - [ 1.157309928750000, 0.313778150000000, -0.099100250000000 ] - [ 0.313778150000000, 1.157309928750000, -0.099100250000000 ] - [ 0.018941760000000, 0.018941760000000, 1.464486350000000 ] - # 20 (Cs) - [ 1.157309928750000, -0.313778150000000, 0.099100250000000 ] - [ -0.313778150000000, 1.157309928750000, -0.099100250000000 ] - [ -0.018941760000000, 0.018941760000000, 1.464486350000000 ] - # 21 (Cs) - [ 1.157309928750000, -0.313778150000000, -0.099100250000000 ] - [ -0.313778150000000, 1.157309928750000, 0.099100250000000 ] - [ 0.018941760000000, -0.018941760000000, 1.464486350000000 ] - # 22 (Cs) - [ 1.157309928750000, 0.313778150000000, 0.099100250000000 ] - [ 0.313778150000000, 1.157309928750000, 0.099100250000000 ] - [ -0.018941760000000, -0.018941760000000, 1.464486350000000 ] - # 23 (Cs) - [ 1.157309928750000, 0.313778150000000, -0.099100250000000 ] - [ 0.313778150000000, 1.157309928750000, -0.099100250000000 ] - [ 0.018941760000000, 0.018941760000000, 1.464486350000000 ] - # 24 (Cs) - [ 1.157309928750000, -0.313778150000000, 0.099100250000000 ] - [ -0.313778150000000, 1.157309928750000, -0.099100250000000 ] - [ -0.018941760000000, 0.018941760000000, 1.464486350000000 ] - # 25 (Cs) - [ 1.541073778750000, 0.000000000000000, 0.303136660000000 ] - [ 0.000000000000000, 1.215819548749999, 0.000000000000000 ] - [ 0.510020760000000, -0.000000000000000, 1.078598950000000 ] - # 26 (Cs) - [ 1.215819548749999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.541073778750000, -0.303136660000000 ] - [ 0.000000000000000, -0.510020760000000, 1.078598950000000 ] - # 27 (Cs) - [ 1.215819548749999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.541073778750000, 0.303136660000000 ] - [ 0.000000000000000, 0.510020760000000, 1.078598950000000 ] - # 28 (Cs) - [ 1.541073778750000, 0.000000000000000, -0.303136660000000 ] - [ 0.000000000000000, 1.215819548749999, 0.000000000000000 ] - [ -0.510020760000000, -0.000000000000000, 1.078598950000000 ] - # 29 (Cs) - [ 1.541073778750000, 0.000000000000000, 0.303136660000000 ] - [ 0.000000000000000, 1.215819548749999, 0.000000000000000 ] - [ 0.510020760000000, -0.000000000000000, 1.078598950000000 ] - # 30 (Cs) - [ 1.215819548749999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.541073778750000, -0.303136660000000 ] - [ 0.000000000000000, -0.510020760000000, 1.078598950000000 ] - # 31 (Cs) - [ 1.215819548749999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.541073778750000, 0.303136660000000 ] - [ 0.000000000000000, 0.510020760000000, 1.078598950000000 ] - # 32 (Cs) - [ 1.541073778750000, 0.000000000000000, -0.303136660000000 ] - [ 0.000000000000000, 1.215819548749999, 0.000000000000000 ] - [ -0.510020760000000, -0.000000000000000, 1.078598950000000 ] dielectric_constant: - [ 9.401844430000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.401844430000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.133387300000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0066158744444162, 0.0076981633819636, 0.0282306302777730 ] - [ 0.0242537750624339, 0.0159632450441236, -0.0075451443248041 ] - [ -0.0089043152264618, 0.0218211430235521, 0.0185620819816497 ] - [ -0.0223185621382582, 0.0146410209637165, 0.0136938778007078 ] - [ 0.0170311893597598, -0.0245977670279877, -0.0022109830910359 ] - [ 0.0016161210488764, 0.0068765091858604, 0.0291565048346361 ] - [ 0.0200561946565209, 0.0065625659639607, -0.0213232686018914 ] - [ -0.0175130918190847, -0.0061617158384215, -0.0235653320125742 ] - [ 0.0112716840796913, 0.0116410701558285, 0.0252474676677625 ] - [ 0.0298664183730948, 0.0010267621361530, -0.0026349218354684 ] - [ 0.0088639745114406, 0.0227466275481761, -0.0174361948556755 ] - [ -0.0061152848456595, 0.0112513075804114, -0.0271295294649101 ] - [ -0.0202119063670560, 0.0187193259955833, 0.0118771071932706 ] - [ -0.0257439936911892, -0.0151863765584773, 0.0025730829469995 ] - [ -0.0268093264996918, -0.0101030680865329, 0.0088987655251615 ] - [ 0.0031788562788434, -0.0050749782147904, 0.0293962492314557 ] - [ 0.0294196564642426, 0.0037912526515100, 0.0044844416439918 ] - [ -0.0236570008177845, 0.0184302716161049, -0.0008193903001281 ] - [ -0.0176478689397545, -0.0101372611266540, -0.0220406138466077 ] - [ 0.0060965121811858, 0.0282811566807853, 0.0079378029719517 ] - [ 0.0169240840861558, -0.0228701576655441, 0.0095147919681873 ] - [ -0.0103637161338487, 0.0030254641237663, 0.0279899974050161 ] - [ -0.0030355537399654, 0.0242467423294715, 0.0174034737882986 ] - [ 0.0193431286775692, 0.0180311335826727, -0.0141676248781089 ] - [ 0.0286860284365807, -0.0041574786662251, 0.0077348008167997 ] - [ 0.0054063581568757, -0.0280742729563152, 0.0090888112233611 ] - [ -0.0142100604784527, 0.0071779558563374, 0.0254273697208970 ] - [ 0.0153100671075376, 0.0226674500695140, -0.0123202496934430 ] - [ 0.0041079804645435, -0.0285480235872132, 0.0082543834274191 ] - [ -0.0289469799215507, -0.0063067506504172, -0.0047219963632771 ] - [ -0.0086343661624328, 0.0247607943568864, 0.0145722607645148 ] - [ 0.0140043291148894, -0.0059608318303253, -0.0258524128454665 ] - [ -0.0235776616555032, -0.0113788419745027, -0.0146497722227312 ] - [ -0.0236824083653995, -0.0182824917088387, -0.0022122456759371 ] - [ -0.0280294313106190, -0.0081041035599130, 0.0069767102486411 ] - [ -0.0199724426748461, -0.0195667271159231, -0.0108740389722948 ] - [ 0.0064330649118029, 0.0030890722483958, 0.0291388625118538 ] - [ 0.0072044181719596, -0.0290924607105615, 0.0013134262857022 ] - [ -0.0143872101922945, -0.0112667664938200, 0.0237921868615828 ] - [ 0.0061520627023616, -0.0161304087299672, -0.0245349146872454 ] - [ -0.0023996018912029, -0.0131849229727600, 0.0268402629824322 ] - [ -0.0176875770661009, -0.0103777275138408, 0.0218964012837547 ] - [ 0.0149842705843019, 0.0012325387677939, 0.0259605948168048 ] - [ -0.0064330322828803, 0.0121303609870906, -0.0266734031943862 ] - [ 0.0214460376056963, -0.0202016464513054, 0.0056534017787099 ] - [ -0.0143609002565996, 0.0155170083511854, -0.0212834911527513 ] - [ -0.0194321490171747, 0.0199675430410764, -0.0111215470810978 ] - [ -0.0095981671692978, 0.0103572704229895, 0.0264688899724806 ] - [ -0.0126493166590105, 0.0005265173340138, -0.0271977493105048 ] - [ 0.0021244368849182, -0.0061432328141111, 0.0292873259024041 ] - [ -0.0020421416193549, -0.0275152668066681, -0.0117787839000623 ] - [ -0.0020169215077380, 0.0008929428228273, 0.0299188014590622 ] - [ 0.0200731518245867, 0.0136012193005782, 0.0176656562109838 ] - [ -0.0214890661915569, 0.0143804228110834, -0.0152126090460959 ] - [ 0.0253154433372296, 0.0160397987874480, 0.0013613168248791 ] - [ -0.0196338591474126, 0.0226732832899791, 0.0006586348244034 ] - [ 0.0256792341744517, -0.0155007224669560, -0.0005518470948361 ] - [ -0.0009776921178774, 0.0037251558165789, 0.0297517618346351 ] - [ -0.0143351539092883, -0.0061805051436089, 0.0256184448897048 ] - [ -0.0060020465851796, 0.0021653403413425, -0.0293135930584343 ] - [ -0.0155814754273069, 0.0214111376090843, -0.0140989648482819 ] - [ -0.0118662811787742, 0.0067144238101471, 0.0267227970819673 ] - [ 0.0234102321021465, 0.0144847197118291, 0.0119228322052010 ] - [ -0.0231672983871581, 0.0174140737884103, -0.0077476654246413 ] - # 2 - [ -0.0095942517717229, -0.0253619313663585, 0.0128344368909941 ] - [ 0.0020033523895175, -0.0142058856593553, -0.0263472843351404 ] - [ 0.0017263032639859, -0.0003545617200581, 0.0299481913147926 ] - [ 0.0006331146439162, 0.0135839872793193, 0.0267408761158446 ] - [ 0.0276428217099415, 0.0039672832719183, 0.0109606145517825 ] - [ -0.0255815130254281, 0.0134976698151242, -0.0079623552352139 ] - [ 0.0057715975504802, -0.0282072549242713, -0.0084284892686924 ] - [ -0.0068702680855809, -0.0291982249419659, 0.0005129100024463 ] - [ 0.0001286384238971, 0.0065696738744419, 0.0292715362996098 ] - [ 0.0027001709787685, -0.0295442348030589, -0.0044550271140747 ] - [ 0.0056740780713295, 0.0277706363959773, 0.0098283565362109 ] - [ 0.0255375091600925, 0.0128462165300019, -0.0091000190528644 ] - [ 0.0150008866137055, -0.0216698106020407, 0.0143315285044699 ] - [ 0.0191079628692317, -0.0226938193686407, 0.0044582863806145 ] - [ -0.0088447522692839, -0.0129951341746276, -0.0255518462166322 ] - [ 0.0126438206539004, 0.0197824439307812, 0.0186758858263136 ] - [ -0.0242227321804314, 0.0115126599917888, -0.0134431360042424 ] - [ -0.0282330475790419, 0.0072348418084334, -0.0071099991847047 ] - [ -0.0178456202381575, -0.0230793867820634, 0.0069911189433010 ] - [ 0.0127549281959344, 0.0254264822677769, 0.0095292080574928 ] - [ 0.0257385113165738, -0.0119393193579882, -0.0097458549381041 ] - [ 0.0252368342111636, 0.0012685487719261, 0.0161707446647174 ] - [ -0.0040585076492643, -0.0280052571216196, 0.0099616308510623 ] - [ 0.0089344611254630, -0.0284170174056615, -0.0035564766502712 ] - [ 0.0096256619165291, -0.0283923721103043, 0.0011044630454180 ] - [ 0.0038989685633367, 0.0163676313272662, -0.0248374452969061 ] - [ 0.0173974885494027, -0.0219593673586127, 0.0107290995606759 ] - [ 0.0063488779680980, -0.0247860882135363, 0.0156633834026048 ] - [ 0.0014707104272729, 0.0267948964695721, -0.0134115820850497 ] - [ 0.0019930136303556, -0.0074354550176259, -0.0289955497507821 ] - [ -0.0239699850111807, 0.0021814042090982, 0.0179075764479815 ] - [ 0.0232756807157229, -0.0018442913164845, 0.0188372311330425 ] - [ -0.0178555277885036, 0.0229261495938819, 0.0074546490321762 ] - [ 0.0198625455550802, 0.0200351885515816, 0.0102014951734997 ] - [ 0.0257906157521489, -0.0090622421470145, -0.0123579895773496 ] - [ 0.0260984890114939, 0.0140931313052494, 0.0045002801390503 ] - [ 0.0224640435727074, 0.0122337968752834, 0.0156748512075174 ] - [ 0.0052702338722586, 0.0123689532996723, 0.0268185314512601 ] - [ -0.0158700743660593, -0.0084470608661699, 0.0240164090225614 ] - [ -0.0050993980464603, 0.0037154060210946, -0.0293290282427183 ] - [ -0.0025049602225895, 0.0283641617964258, -0.0094445486853223 ] - [ 0.0166022111283253, -0.0165213138908472, 0.0187460068540105 ] - [ 0.0174796461433047, 0.0217120872300905, -0.0110926659923479 ] - [ 0.0027124902502455, -0.0088614633771534, -0.0285327331929083 ] - [ 0.0020562925240404, -0.0096959193499033, 0.0283153811384510 ] - [ -0.0005925525424257, -0.0289691488429775, 0.0077741428336427 ] - 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[ 0.0204293100000000, -0.0050127900000000, 0.0253950800000000 ] - [ -0.0605625700000000, 0.0025892900000000, 0.0268168400000000 ] - # 7 - [ 0.0239010300000000, -0.0166557900000000, -0.0471102500000000 ] - [ -0.1637298400000000, -0.0664644500000000, -0.0786291500000000 ] - [ 0.0757838600000000, -0.0673732800000000, 0.0099416200000000 ] - [ 0.0045498100000000, -0.0438013800000000, 0.1964372100000000 ] - [ -0.1234006500000000, -0.0089688300000000, 0.0523742700000000 ] - [ 0.0081903600000000, -0.1714397000000000, -0.0636393100000000 ] - [ 0.0816690100000000, 0.0352522700000000, -0.0508805900000000 ] - [ -0.0007690000000000, -0.0375164100000000, 0.0791524100000000 ] - [ 0.1583214000000000, -0.1939863300000000, -0.0516516300000000 ] - [ 0.0309516200000000, -0.1412744300000000, -0.1547979700000000 ] - [ 0.1066203900000000, -0.0199581700000000, 0.0997180300000000 ] - [ 0.0772548000000000, -0.0158790500000000, -0.0623667000000000 ] - [ 0.0191861600000000, 0.1471455600000000, 0.1190976300000000 ] - 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