# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1de4239f-0896-40a2-8b95-312310a1854a/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 NaInBr4 / P2_12_12_1 (19) / materials id 28569](https://mdr.nims.go.jp/datasets/0c86d046-2f7f-4fc5-8336-ad55fe28c89f) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.710350960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.335941310000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.948545879999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.059453580000000, 0.531167830000000, 0.640411100000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.559453580000000, 0.968832170000000, 0.359588900000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.940546420000000, 0.031167830000000, 0.859588900000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.440546420000000, 0.468832170000000, 0.140411100000000 ] mass: 22.989769 - symbol: Br # 5 coordinates: [ 0.655021710000000, 0.247420170000000, 0.290061470000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.318971250000000, 0.556179350000000, 0.879165640000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.818971250000000, 0.943820650000000, 0.120834360000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.681028750000000, 0.056179350000000, 0.620834360000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.155021710000000, 0.252579830000000, 0.709938530000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.644638340000000, 0.452231550000000, 0.593154160000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.844978290000000, 0.752579830000000, 0.790061470000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.344978290000000, 0.747420170000000, 0.209938530000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.355361660000000, 0.952231550000000, 0.906845840000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.144638340000000, 0.047768450000000, 0.406845840000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.688489740000000, 0.260407330000000, 0.923883590000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.855361660000000, 0.547768450000000, 0.093154160000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.811510260000000, 0.739592670000000, 0.423883590000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.311510260000000, 0.760407330000000, 0.576116410000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.188489740000000, 0.239592670000000, 0.076116410000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.181028750000000, 0.443820650000000, 0.379165640000000 ] mass: 79.904000 - symbol: In # 21 coordinates: [ 0.531214560000000, 0.259125980000000, 0.714905650000000 ] mass: 114.818000 - symbol: In # 22 coordinates: [ 0.968785440000000, 0.740874020000000, 0.214905650000000 ] mass: 114.818000 - symbol: In # 23 coordinates: [ 0.468785440000000, 0.759125980000000, 0.785094350000000 ] mass: 114.818000 - symbol: In # 24 coordinates: [ 0.031214560000000, 0.240874020000000, 0.285094350000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.149023502043476, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.096749775371935, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091336330044223 ] # c*unit_cell: lattice: - [ 6.710350960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.335941310000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.948545879999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.059453580000000, 0.531167830000000, 0.640411100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.559453580000000, 0.968832170000000, 0.359588900000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.940546420000000, 0.031167830000000, 0.859588900000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.440546420000000, 0.468832170000000, 0.140411100000000 ] mass: 22.989769 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.655021710000000, 0.247420170000000, 0.290061470000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.318971250000000, 0.556179350000000, 0.879165640000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.818971250000000, 0.943820650000000, 0.120834360000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.681028750000000, 0.056179350000000, 0.620834360000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.155021710000000, 0.252579830000000, 0.709938530000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.644638340000000, 0.452231550000000, 0.593154160000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.844978290000000, 0.752579830000000, 0.790061470000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.344978290000000, 0.747420170000000, 0.209938530000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.355361660000000, 0.952231550000000, 0.906845840000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.144638340000000, 0.047768450000000, 0.406845840000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.688489740000000, 0.260407330000000, 0.923883590000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.855361660000000, 0.547768450000000, 0.093154160000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.811510260000000, 0.739592670000000, 0.423883590000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.311510260000000, 0.760407330000000, 0.576116410000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.188489740000000, 0.239592670000000, 0.076116410000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.181028750000000, 0.443820650000000, 0.379165640000000 ] mass: 79.904000 reduced_to: 20 - symbol: In # 21 coordinates: [ 0.531214560000000, 0.259125980000000, 0.714905650000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.968785440000000, 0.740874020000000, 0.214905650000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 23 coordinates: [ 0.468785440000000, 0.759125980000000, 0.785094350000000 ] mass: 114.818000 reduced_to: 23 - symbol: In # 24 coordinates: [ 0.031214560000000, 0.240874020000000, 0.285094350000000 ] mass: 114.818000 reduced_to: 24supercell: lattice: - [ 13.420701920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.671882620000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.948545879999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.029726790000000, 0.265583915000000, 0.640411100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.529726790000000, 0.265583915000000, 0.640411100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.029726790000000, 0.765583915000000, 0.640411100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.529726790000000, 0.765583915000000, 0.640411100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.279726790000000, 0.484416085000000, 0.359588900000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.779726790000000, 0.484416085000000, 0.359588900000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.279726790000000, 0.984416085000000, 0.359588900000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.779726790000000, 0.984416085000000, 0.359588900000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.470273210000000, 0.015583915000000, 0.859588900000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.970273210000000, 0.015583915000000, 0.859588900000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.470273210000000, 0.515583915000000, 0.859588900000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.970273210000000, 0.515583915000000, 0.859588900000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.220273210000000, 0.234416085000000, 0.140411100000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.720273210000000, 0.234416085000000, 0.140411100000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.220273210000000, 0.734416085000000, 0.140411100000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.720273210000000, 0.734416085000000, 0.140411100000000 ] mass: 22.989769 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.327510855000000, 0.123710085000000, 0.290061470000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.827510855000000, 0.123710085000000, 0.290061470000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.327510855000000, 0.623710085000000, 0.290061470000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.827510855000000, 0.623710085000000, 0.290061470000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.159485625000000, 0.278089675000000, 0.879165640000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.659485625000000, 0.278089675000000, 0.879165640000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.159485625000000, 0.778089675000000, 0.879165640000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 24 coordinates: [ 0.659485625000000, 0.778089675000000, 0.879165640000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 25 coordinates: [ 0.409485625000000, 0.471910325000000, 0.120834360000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.909485625000000, 0.471910325000000, 0.120834360000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.409485625000000, 0.971910325000000, 0.120834360000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.909485625000000, 0.971910325000000, 0.120834360000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.340514375000000, 0.028089675000000, 0.620834360000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.840514375000000, 0.028089675000000, 0.620834360000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.340514375000000, 0.528089675000000, 0.620834360000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 32 coordinates: [ 0.840514375000000, 0.528089675000000, 0.620834360000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.077510855000000, 0.126289915000000, 0.709938530000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.577510855000000, 0.126289915000000, 0.709938530000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.077510855000000, 0.626289915000000, 0.709938530000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.577510855000000, 0.626289915000000, 0.709938530000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.322319170000000, 0.226115775000000, 0.593154160000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.822319170000000, 0.226115775000000, 0.593154160000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.322319170000000, 0.726115775000000, 0.593154160000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.822319170000000, 0.726115775000000, 0.593154160000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.422489145000000, 0.376289915000000, 0.790061470000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.922489145000000, 0.376289915000000, 0.790061470000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.422489145000000, 0.876289915000000, 0.790061470000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.922489145000000, 0.876289915000000, 0.790061470000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.172489145000000, 0.373710085000000, 0.209938530000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.672489145000000, 0.373710085000000, 0.209938530000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.172489145000000, 0.873710085000000, 0.209938530000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.672489145000000, 0.873710085000000, 0.209938530000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.177680830000000, 0.476115775000000, 0.906845840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.677680830000000, 0.476115775000000, 0.906845840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.177680830000000, 0.976115775000000, 0.906845840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.677680830000000, 0.976115775000000, 0.906845840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.072319170000000, 0.023884225000000, 0.406845840000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.572319170000000, 0.023884225000000, 0.406845840000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.072319170000000, 0.523884225000000, 0.406845840000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.572319170000000, 0.523884225000000, 0.406845840000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.344244870000000, 0.130203665000000, 0.923883590000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.844244870000000, 0.130203665000000, 0.923883590000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.344244870000000, 0.630203665000000, 0.923883590000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.844244870000000, 0.630203665000000, 0.923883590000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.427680830000000, 0.273884225000000, 0.093154160000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.927680830000000, 0.273884225000000, 0.093154160000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.427680830000000, 0.773884225000000, 0.093154160000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.927680830000000, 0.773884225000000, 0.093154160000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.405755130000000, 0.369796335000000, 0.423883590000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.905755130000000, 0.369796335000000, 0.423883590000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.405755130000000, 0.869796335000000, 0.423883590000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.905755130000000, 0.869796335000000, 0.423883590000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.155755130000000, 0.380203665000000, 0.576116410000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.655755130000000, 0.380203665000000, 0.576116410000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.155755130000000, 0.880203665000000, 0.576116410000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.655755130000000, 0.880203665000000, 0.576116410000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.094244870000000, 0.119796335000000, 0.076116410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.594244870000000, 0.119796335000000, 0.076116410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.094244870000000, 0.619796335000000, 0.076116410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.594244870000000, 0.619796335000000, 0.076116410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.090514375000000, 0.221910325000000, 0.379165640000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.590514375000000, 0.221910325000000, 0.379165640000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.090514375000000, 0.721910325000000, 0.379165640000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.590514375000000, 0.721910325000000, 0.379165640000000 ] mass: 79.904000 reduced_to: 77 - symbol: In # 81 coordinates: [ 0.265607280000000, 0.129562990000000, 0.714905650000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 82 coordinates: [ 0.765607280000000, 0.129562990000000, 0.714905650000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 83 coordinates: [ 0.265607280000000, 0.629562990000000, 0.714905650000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 84 coordinates: [ 0.765607280000000, 0.629562990000000, 0.714905650000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 85 coordinates: [ 0.484392720000000, 0.370437010000000, 0.214905650000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 86 coordinates: [ 0.984392720000000, 0.370437010000000, 0.214905650000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 87 coordinates: [ 0.484392720000000, 0.870437010000000, 0.214905650000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 88 coordinates: [ 0.984392720000000, 0.870437010000000, 0.214905650000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 89 coordinates: [ 0.234392720000000, 0.379562990000000, 0.785094350000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 90 coordinates: [ 0.734392720000000, 0.379562990000000, 0.785094350000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 91 coordinates: [ 0.234392720000000, 0.879562990000000, 0.785094350000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 92 coordinates: [ 0.734392720000000, 0.879562990000000, 0.785094350000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 93 coordinates: [ 0.015607280000000, 0.120437010000000, 0.285094350000000 ] mass: 114.818000 reduced_to: 93 - symbol: In # 94 coordinates: [ 0.515607280000000, 0.120437010000000, 0.285094350000000 ] mass: 114.818000 reduced_to: 93 - symbol: In # 95 coordinates: [ 0.015607280000000, 0.620437010000000, 0.285094350000000 ] mass: 114.818000 reduced_to: 93 - symbol: In # 96 coordinates: [ 0.515607280000000, 0.620437010000000, 0.285094350000000 ] mass: 114.818000 reduced_to: 93born_effective_charge:- # 1 (Na) - [ 1.308795120000000, -0.145279850000000, 0.047709650000000 ] - [ 0.073089250000000, 1.293183630000000, 0.208646330000000 ] - [ 0.025565360000000, 0.019529050000000, 1.179392260000000 ]- # 2 (Na) - [ 1.308795120000000, 0.145279850000000, -0.047709650000000 ] - [ -0.073089250000000, 1.293183630000000, 0.208646330000000 ] - [ -0.025565360000000, 0.019529050000000, 1.179392260000000 ]- # 3 (Na) - [ 1.308795120000000, 0.145279850000000, 0.047709650000000 ] - [ -0.073089250000000, 1.293183630000000, -0.208646330000000 ] - [ 0.025565360000000, -0.019529050000000, 1.179392260000000 ]- # 4 (Na) - [ 1.308795120000000, -0.145279850000000, -0.047709650000000 ] - [ 0.073089250000000, 1.293183630000000, -0.208646330000000 ] - [ -0.025565360000000, -0.019529050000000, 1.179392260000000 ]- # 5 (Br) - [ -1.504359870000000, 0.005815590000000, 0.006224000000000 ] - [ 0.049647010000000, -0.821126110000000, 0.122355600000000 ] - [ -0.005553140000000, 0.154038620000000, -0.592887850000000 ]- # 6 (Br) - [ -0.727954610000000, -0.148976720000000, -0.010436400000000 ] - [ -0.210073140000000, -1.264085630000000, 0.295296270000000 ] - [ 0.012041050000000, 0.357710780000000, -1.003002910000000 ]- # 7 (Br) - [ -0.727954610000000, 0.148976720000000, 0.010436400000000 ] - [ 0.210073140000000, -1.264085630000000, 0.295296270000000 ] - [ -0.012041050000000, 0.357710780000000, -1.003002910000000 ]- # 8 (Br) - [ -0.727954610000000, 0.148976720000000, -0.010436400000000 ] - [ 0.210073140000000, -1.264085630000000, -0.295296270000000 ] - [ 0.012041050000000, -0.357710780000000, -1.003002910000000 ]- # 9 (Br) - [ -1.504359870000000, -0.005815590000000, -0.006224000000000 ] - [ -0.049647010000000, -0.821126110000000, 0.122355600000000 ] - [ 0.005553140000000, 0.154038620000000, -0.592887850000000 ]- # 10 (Br) - [ -0.911834320000000, -0.174067650000000, 0.100400890000000 ] - [ -0.242783710000000, -1.124045390000000, 0.203744140000000 ] - [ 0.156709440000000, 0.310822970000000, -0.726597450000000 ]- # 11 (Br) - [ -1.504359870000000, 0.005815590000000, -0.006224000000000 ] - [ 0.049647010000000, -0.821126110000000, -0.122355600000000 ] - [ 0.005553140000000, -0.154038620000000, -0.592887850000000 ]- # 12 (Br) - [ -1.504359870000000, -0.005815590000000, 0.006224000000000 ] - [ -0.049647010000000, -0.821126110000000, -0.122355600000000 ] - [ -0.005553140000000, -0.154038620000000, -0.592887850000000 ]- # 13 (Br) - [ -0.911834320000000, 0.174067650000000, 0.100400890000000 ] - [ 0.242783710000000, -1.124045390000000, -0.203744140000000 ] - [ 0.156709440000000, -0.310822970000000, -0.726597450000000 ]- # 14 (Br) - [ -0.911834320000000, 0.174067650000000, -0.100400890000000 ] - [ 0.242783710000000, -1.124045390000000, 0.203744140000000 ] - [ -0.156709440000000, 0.310822970000000, -0.726597450000000 ]- # 15 (Br) - [ -0.818292460000000, 0.143621120000000, -0.190543710000000 ] - [ 0.121122360000000, -0.794483230000000, -0.114881440000000 ] - [ -0.250775780000000, -0.079880580000000, -1.390212000000000 ]- # 16 (Br) - [ -0.911834320000000, -0.174067650000000, -0.100400890000000 ] - [ -0.242783710000000, -1.124045390000000, -0.203744140000000 ] - [ -0.156709440000000, -0.310822970000000, -0.726597450000000 ]- # 17 (Br) - [ -0.818292460000000, 0.143621120000000, 0.190543710000000 ] - [ 0.121122360000000, -0.794483230000000, 0.114881440000000 ] - [ 0.250775780000000, 0.079880580000000, -1.390212000000000 ]- # 18 (Br) - [ -0.818292460000000, -0.143621120000000, -0.190543710000000 ] - [ -0.121122360000000, -0.794483230000000, 0.114881440000000 ] - [ -0.250775780000000, 0.079880580000000, -1.390212000000000 ]- # 19 (Br) - [ -0.818292460000000, -0.143621120000000, 0.190543710000000 ] - [ -0.121122360000000, -0.794483230000000, -0.114881440000000 ] - [ 0.250775780000000, -0.079880580000000, -1.390212000000000 ]- # 20 (Br) - [ -0.727954610000000, -0.148976720000000, 0.010436400000000 ] - [ -0.210073140000000, -1.264085630000000, -0.295296270000000 ] - [ -0.012041050000000, -0.357710780000000, -1.003002910000000 ]- # 21 (In) - [ 2.653646150000000, -0.066662940000000, 0.041606850000000 ] - [ -0.134532230000000, 2.710556730000000, -0.039805760000000 ] - [ 0.025647050000000, -0.038083640000000, 2.533307960000000 ]- # 22 (In) - [ 2.653646150000000, -0.066662940000000, -0.041606850000000 ] - [ -0.134532230000000, 2.710556730000000, 0.039805760000000 ] - [ -0.025647050000000, 0.038083640000000, 2.533307960000000 ]- # 23 (In) - [ 2.653646150000000, 0.066662940000000, 0.041606850000000 ] - [ 0.134532230000000, 2.710556730000000, 0.039805760000000 ] - [ 0.025647050000000, 0.038083640000000, 2.533307960000000 ]- # 24 (In) - [ 2.653646150000000, 0.066662940000000, -0.041606850000000 ] - [ 0.134532230000000, 2.710556730000000, -0.039805760000000 ] - [ -0.025647050000000, -0.038083640000000, 2.533307960000000 ]dielectric_constant: - [ 3.540472940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.527764880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.424398600000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0123998400000000, -0.0032510700000000, -0.0012122800000000 ] - [ 0.0010663700000000, 0.0005497800000000, -0.0001913400000000 ] - [ -0.0000553100000000, 0.0006581900000000, -0.0002281200000000 ] - [ 0.0001051100000000, 0.0006273100000000, -0.0002380200000000 ] - [ 0.0001849300000000, -0.0003734600000000, -0.0000240900000000 ] - 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