# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/82e60fa5-7387-4bfb-990b-52e7115962a4/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 Na3PaF8 / I4/mmm (139) / materials id 27478](https://mdr.nims.go.jp/datasets/43fdca5a-db70-4f48-8acf-7bf06acdd0fb) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_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: - [ -2.722797700000000, 2.722797700000000, 5.428946650000000 ] # a - [ 2.722797700000000, -2.722797700000000, 5.428946650000000 ] # b - [ 2.722797700000000, 2.722797700000000, -5.428946650000000 ] # c points: - symbol: Pa # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 231.035880 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: F # 5 coordinates: [ 0.883626700962527, 0.883626700962527, 0.532919501914238 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.883626700962527, 0.350707199048289, 0.000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.350707199048289, 0.883626700962527, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.116373299037473, 0.649292800951711, 0.000000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.649292800951711, 0.116373299037473, 0.000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.649292800951711, 0.649292800951711, 0.532919501914238 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.116373299037473, 0.116373299037473, 0.467080498085762 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.350707199048289, 0.350707199048289, 0.467080498085762 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.183634649022952, 0.092098897306349 ] # a* - [ 0.183634649022952, 0.000000000000000, 0.092098897306349 ] # b* - [ 0.183634649022952, 0.183634649022952, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.445595400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.445595400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.857893300000001 ] # c points: - symbol: Pa # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.766459750957119, 0.766459750957119, 0.117166950005408 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.233540249042881, 0.766459750957119, 0.117166950005408 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.766459750957119, 0.233540249042881, 0.117166950005408 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.266459750957119, 0.733540249042881, 0.382833049994592 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.733540249042881, 0.266459750957119, 0.382833049994592 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.266459750957119, 0.266459750957119, 0.382833049994592 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.733540249042881, 0.733540249042881, 0.382833049994592 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.233540249042881, 0.233540249042881, 0.117166950005408 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.266459750957119, 0.266459750957119, 0.617166950005408 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.733540249042881, 0.266459750957119, 0.617166950005408 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.266459750957119, 0.733540249042881, 0.617166950005408 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.766459750957119, 0.233540249042881, 0.882833049994592 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.233540249042881, 0.766459750957119, 0.882833049994592 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.766459750957119, 0.766459750957119, 0.882833049994592 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.233540249042881, 0.233540249042881, 0.882833049994592 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.733540249042881, 0.733540249042881, 0.617166950005408 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 10.891190800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.891190800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.857893300000001 ] # c points: - symbol: Pa # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: F # 33 coordinates: [ 0.383229875478560, 0.383229875478560, 0.117166950005408 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.883229875478559, 0.383229875478560, 0.117166950005408 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.383229875478560, 0.883229875478559, 0.117166950005408 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.883229875478559, 0.883229875478559, 0.117166950005408 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.116770124521441, 0.383229875478560, 0.117166950005408 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.616770124521441, 0.383229875478560, 0.117166950005408 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.116770124521441, 0.883229875478559, 0.117166950005408 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.616770124521441, 0.883229875478559, 0.117166950005408 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.383229875478560, 0.116770124521441, 0.117166950005408 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.883229875478559, 0.116770124521441, 0.117166950005408 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.383229875478560, 0.616770124521441, 0.117166950005408 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.883229875478559, 0.616770124521441, 0.117166950005408 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.133229875478559, 0.366770124521440, 0.382833049994592 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.633229875478559, 0.366770124521440, 0.382833049994592 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.133229875478559, 0.866770124521441, 0.382833049994592 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.633229875478559, 0.866770124521441, 0.382833049994592 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.366770124521440, 0.133229875478559, 0.382833049994592 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.866770124521441, 0.133229875478559, 0.382833049994592 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.366770124521440, 0.633229875478559, 0.382833049994592 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.866770124521441, 0.633229875478559, 0.382833049994592 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.133229875478559, 0.133229875478559, 0.382833049994592 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.633229875478559, 0.133229875478559, 0.382833049994592 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.133229875478559, 0.633229875478559, 0.382833049994592 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.633229875478559, 0.633229875478559, 0.382833049994592 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.366770124521440, 0.366770124521440, 0.382833049994592 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.866770124521441, 0.366770124521440, 0.382833049994592 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.366770124521440, 0.866770124521441, 0.382833049994592 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.866770124521441, 0.866770124521441, 0.382833049994592 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.116770124521441, 0.116770124521441, 0.117166950005408 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.616770124521441, 0.116770124521441, 0.117166950005408 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.116770124521441, 0.616770124521441, 0.117166950005408 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.616770124521441, 0.616770124521441, 0.117166950005408 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.133229875478559, 0.133229875478559, 0.617166950005408 ] mass: 18.998403 reduced_to: 33 - symbol: F # 66 coordinates: [ 0.633229875478559, 0.133229875478559, 0.617166950005408 ] mass: 18.998403 reduced_to: 33 - symbol: F # 67 coordinates: [ 0.133229875478559, 0.633229875478559, 0.617166950005408 ] mass: 18.998403 reduced_to: 33 - symbol: F # 68 coordinates: [ 0.633229875478559, 0.633229875478559, 0.617166950005408 ] mass: 18.998403 reduced_to: 33 - symbol: F # 69 coordinates: [ 0.366770124521440, 0.133229875478559, 0.617166950005408 ] mass: 18.998403 reduced_to: 37 - symbol: F # 70 coordinates: [ 0.866770124521441, 0.133229875478559, 0.617166950005408 ] mass: 18.998403 reduced_to: 37 - symbol: F # 71 coordinates: [ 0.366770124521440, 0.633229875478559, 0.617166950005408 ] mass: 18.998403 reduced_to: 37 - symbol: F # 72 coordinates: [ 0.866770124521441, 0.633229875478559, 0.617166950005408 ] mass: 18.998403 reduced_to: 37 - symbol: F # 73 coordinates: [ 0.133229875478559, 0.366770124521440, 0.617166950005408 ] mass: 18.998403 reduced_to: 41 - symbol: F # 74 coordinates: [ 0.633229875478559, 0.366770124521440, 0.617166950005408 ] mass: 18.998403 reduced_to: 41 - symbol: F # 75 coordinates: [ 0.133229875478559, 0.866770124521441, 0.617166950005408 ] mass: 18.998403 reduced_to: 41 - symbol: F # 76 coordinates: [ 0.633229875478559, 0.866770124521441, 0.617166950005408 ] mass: 18.998403 reduced_to: 41 - symbol: F # 77 coordinates: [ 0.383229875478560, 0.116770124521441, 0.882833049994592 ] mass: 18.998403 reduced_to: 45 - symbol: F # 78 coordinates: [ 0.883229875478559, 0.116770124521441, 0.882833049994592 ] mass: 18.998403 reduced_to: 45 - symbol: F # 79 coordinates: [ 0.383229875478560, 0.616770124521441, 0.882833049994592 ] mass: 18.998403 reduced_to: 45 - symbol: F # 80 coordinates: [ 0.883229875478559, 0.616770124521441, 0.882833049994592 ] mass: 18.998403 reduced_to: 45 - symbol: F # 81 coordinates: [ 0.116770124521441, 0.383229875478560, 0.882833049994592 ] mass: 18.998403 reduced_to: 49 - symbol: F # 82 coordinates: [ 0.616770124521441, 0.383229875478560, 0.882833049994592 ] mass: 18.998403 reduced_to: 49 - symbol: F # 83 coordinates: [ 0.116770124521441, 0.883229875478559, 0.882833049994592 ] mass: 18.998403 reduced_to: 49 - symbol: F # 84 coordinates: [ 0.616770124521441, 0.883229875478559, 0.882833049994592 ] mass: 18.998403 reduced_to: 49 - symbol: F # 85 coordinates: [ 0.383229875478560, 0.383229875478560, 0.882833049994592 ] mass: 18.998403 reduced_to: 53 - symbol: F # 86 coordinates: [ 0.883229875478559, 0.383229875478560, 0.882833049994592 ] mass: 18.998403 reduced_to: 53 - symbol: F # 87 coordinates: [ 0.383229875478560, 0.883229875478559, 0.882833049994592 ] mass: 18.998403 reduced_to: 53 - symbol: F # 88 coordinates: [ 0.883229875478559, 0.883229875478559, 0.882833049994592 ] mass: 18.998403 reduced_to: 53 - symbol: F # 89 coordinates: [ 0.116770124521441, 0.116770124521441, 0.882833049994592 ] mass: 18.998403 reduced_to: 57 - symbol: F # 90 coordinates: [ 0.616770124521441, 0.116770124521441, 0.882833049994592 ] mass: 18.998403 reduced_to: 57 - symbol: F # 91 coordinates: [ 0.116770124521441, 0.616770124521441, 0.882833049994592 ] mass: 18.998403 reduced_to: 57 - symbol: F # 92 coordinates: [ 0.616770124521441, 0.616770124521441, 0.882833049994592 ] mass: 18.998403 reduced_to: 57 - symbol: F # 93 coordinates: [ 0.366770124521440, 0.366770124521440, 0.617166950005408 ] mass: 18.998403 reduced_to: 61 - symbol: F # 94 coordinates: [ 0.866770124521441, 0.366770124521440, 0.617166950005408 ] mass: 18.998403 reduced_to: 61 - symbol: F # 95 coordinates: [ 0.366770124521440, 0.866770124521441, 0.617166950005408 ] mass: 18.998403 reduced_to: 61 - symbol: F # 96 coordinates: [ 0.866770124521441, 0.866770124521441, 0.617166950005408 ] mass: 18.998403 reduced_to: 61nac: born_effective_charge: - # 1 (Pa) - [ 5.235377283333331, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 5.235377283333331, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.918211750833335 ] - # 2 (Na) - [ 1.314111403333335, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.314111403333335, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.749599740833334 ] - # 3 (Na) - [ 1.042084203333334, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.042084203333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343564130833333 ] - # 4 (Na) - [ 1.042084203333334, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.042084203333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343564130833333 ] - # 5 (F) - [ -1.079207136666667, -0.380770770000000, 0.425191250000000 ] - [ -0.380770770000000, -1.079207136666667, 0.425191250000000 ] - [ 0.366624970000000, 0.366624970000000, -1.044367469166667 ] - # 6 (F) - [ -1.079207136666667, 0.380770770000000, -0.425191250000000 ] - [ 0.380770770000000, -1.079207136666667, 0.425191250000000 ] - [ -0.366624970000000, 0.366624970000000, -1.044367469166667 ] - # 7 (F) - [ -1.079207136666667, 0.380770770000000, 0.425191250000000 ] - [ 0.380770770000000, -1.079207136666667, -0.425191250000000 ] - [ 0.366624970000000, -0.366624970000000, -1.044367469166667 ] - # 8 (F) - [ -1.079207136666667, 0.380770770000000, -0.425191250000000 ] - [ 0.380770770000000, -1.079207136666667, 0.425191250000000 ] - [ -0.366624970000000, 0.366624970000000, -1.044367469166667 ] - # 9 (F) - [ -1.079207136666667, 0.380770770000000, 0.425191250000000 ] - [ 0.380770770000000, -1.079207136666667, -0.425191250000000 ] - [ 0.366624970000000, -0.366624970000000, -1.044367469166667 ] - # 10 (F) - [ -1.079207136666667, -0.380770770000000, -0.425191250000000 ] - [ -0.380770770000000, -1.079207136666667, -0.425191250000000 ] - [ -0.366624970000000, -0.366624970000000, -1.044367469166667 ] - # 11 (F) - [ -1.079207136666667, -0.380770770000000, 0.425191250000000 ] - [ -0.380770770000000, -1.079207136666667, 0.425191250000000 ] - [ 0.366624970000000, 0.366624970000000, -1.044367469166667 ] - # 12 (F) - [ -1.079207136666667, -0.380770770000000, -0.425191250000000 ] - [ -0.380770770000000, -1.079207136666667, -0.425191250000000 ] - [ -0.366624970000000, -0.366624970000000, -1.044367469166667 ] dielectric_constant: - [ 2.270436720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.270436720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.234065110000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0057793864319265, 0.0057793864319265, 0.0057617171868227 ] - [ -0.0057793864319265, -0.0057793864319265, -0.0057617171868227 ] displacement_ids: [ 17, 18 ] - atom: 2 pair_distance: 5.44559540 displacements: - [ 0.0057793864319265, 0.0057793864319265, 0.0057617171868227 ] - [ -0.0057793864319265, -0.0057793864319265, -0.0057617171868227 ] displacement_ids: [ 19, 20 ] - atom: 3 pair_distance: 5.44559540 displacements: - [ 0.0057793864319265, 0.0057793864319265, 0.0057617171868227 ] - [ -0.0057793864319265, -0.0057793864319265, -0.0057617171868227 ] displacement_ids: [ 21, 22 ] - atom: 4 pair_distance: 7.70123487 displacements: - [ 0.0057793864319265, 0.0057793864319265, 0.0057617171868227 ] - [ -0.0057793864319265, -0.0057793864319265, -0.0057617171868227 ] displacement_ids: [ 23, 24 ] - 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