# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/6907d8d3-3de8-4019-93f6-f1618659b11b/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 [Phono3py input data to calculate lattice thermal conductvities for wurtzite-AlSb](https://mdr.nims.go.jp/datasets/97f5133a-fd95-43e5-9884-a1e23d04caf6) ## Fulltext phono3py: version: 2.3.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652physical_unit: atomic_mass: "AMU"space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.351302757596848, 0.000000000000000, 0.000000000000000 ] # a - [ -2.175651378798424, 3.768338727636151, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.157368111896157 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002102216753180 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502102216753181 ] mass: 26.981539 - symbol: Sb # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376340763246815 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876340763246815 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.229816231071056, 0.132684462873019, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.265368925746039, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139716161634598 ] # c*unit_cell: lattice: - [ 4.351302757596848, 0.000000000000000, 0.000000000000000 ] # a - [ -2.175651378798424, 3.768338727636151, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.157368111896157 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002102216753180 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502102216753181 ] mass: 26.981539 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376340763246815 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876340763246815 ] mass: 121.760000 reduced_to: 4supercell: lattice: - [ 13.053908272790544, 0.000000000000000, 0.000000000000000 ] # a - [ -6.526954136395272, 11.305016182908453, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.314736223792314 ] # c points: - symbol: Al # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.001051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.001051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.001051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.001051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.001051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.001051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.001051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.001051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.001051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.501051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.501051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.501051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.501051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.501051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.501051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.501051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.501051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.501051108376590 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.251051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.251051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.251051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.251051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 23 coordinates: [ 0.555555555555556, 0.444444444444444, 0.251051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.888888888888889, 0.444444444444444, 0.251051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 25 coordinates: [ 0.222222222222222, 0.777777777777778, 0.251051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 26 coordinates: [ 0.555555555555556, 0.777777777777778, 0.251051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 27 coordinates: [ 0.888888888888889, 0.777777777777778, 0.251051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 28 coordinates: [ 0.222222222222222, 0.111111111111111, 0.751051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 29 coordinates: [ 0.555555555555556, 0.111111111111111, 0.751051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 30 coordinates: [ 0.888888888888889, 0.111111111111111, 0.751051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 31 coordinates: [ 0.222222222222222, 0.444444444444444, 0.751051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 32 coordinates: [ 0.555555555555556, 0.444444444444444, 0.751051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 33 coordinates: [ 0.888888888888889, 0.444444444444444, 0.751051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 34 coordinates: [ 0.222222222222222, 0.777777777777778, 0.751051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 35 coordinates: [ 0.555555555555556, 0.777777777777778, 0.751051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 36 coordinates: [ 0.888888888888889, 0.777777777777778, 0.751051108376590 ] mass: 26.981539 reduced_to: 19 - symbol: Sb # 37 coordinates: [ 0.111111111111111, 0.222222222222222, 0.188170381623408 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.444444444444444, 0.222222222222222, 0.188170381623408 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.777777777777778, 0.222222222222222, 0.188170381623408 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 40 coordinates: [ 0.111111111111111, 0.555555555555555, 0.188170381623408 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 41 coordinates: [ 0.444444444444444, 0.555555555555555, 0.188170381623408 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 42 coordinates: [ 0.777777777777778, 0.555555555555555, 0.188170381623408 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 43 coordinates: [ 0.111111111111111, 0.888888888888889, 0.188170381623408 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 44 coordinates: [ 0.444444444444444, 0.888888888888889, 0.188170381623408 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 45 coordinates: [ 0.777777777777778, 0.888888888888889, 0.188170381623408 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 46 coordinates: [ 0.111111111111111, 0.222222222222222, 0.688170381623407 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 47 coordinates: [ 0.444444444444444, 0.222222222222222, 0.688170381623407 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 48 coordinates: [ 0.777777777777778, 0.222222222222222, 0.688170381623407 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 49 coordinates: [ 0.111111111111111, 0.555555555555555, 0.688170381623407 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.688170381623407 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.688170381623407 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.688170381623407 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.688170381623407 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.688170381623407 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.438170381623408 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.438170381623408 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.438170381623408 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.438170381623408 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.438170381623408 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.438170381623408 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.438170381623408 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.438170381623408 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.438170381623408 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.938170381623407 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.938170381623407 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.938170381623407 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.938170381623407 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938170381623407 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938170381623407 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938170381623407 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938170381623407 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938170381623407 ] mass: 121.760000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.351302757596848, 0.000000000000000, 0.000000000000000 ] # a - [ -2.175651378798424, 3.768338727636151, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.157368111896157 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002102216753180 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502102216753181 ] mass: 26.981539 - symbol: Sb # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376340763246815 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876340763246815 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.229816231071056, 0.132684462873019, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.265368925746039, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139716161634598 ] # c*phonon_supercell: lattice: - [ 21.756513787984240, 0.000000000000000, 0.000000000000000 ] # a - [ -10.878256893992120, 18.841693638180757, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.472104335688471 ] # c points: - symbol: Al # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000700738917727 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.334034072251060 ] mass: 26.981539 reduced_to: 1 - 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symbol: Sb # 300 coordinates: [ 0.933333333333333, 0.866666666666667, 0.958780254415605 ] mass: 121.760000 reduced_to: 226born_effective_charge:- # 1 (Al) - [ 1.760622500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.760622510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.898399420000000 ]- # 2 (Al) - [ 1.760622507500000, 0.000000004330127, 0.000000000000000 ] - [ 0.000000004330127, 1.760622502500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.898399420000000 ]- # 3 (Sb) - [ -1.760622500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.760622510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.898399420000000 ]- # 4 (Sb) - [ -1.760622507500000, -0.000000004330127, 0.000000000000000 ] - [ -0.000000004330127, -1.760622502500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.898399420000000 ]dielectric_constant: - [ 11.584473989999999, 0.000000000000000, 0.000000000000000 ] - 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