# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/c1b352bc-24e9-4bfc-a753-a0fb1326e140/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 Ba3SrI8 / I4/mmm (139) / materials id 756235](https://mdr.nims.go.jp/datasets/28a015ee-ad61-4aec-b28c-756d8144fb63) ## 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: - [ -4.070333464999999, 4.070333464999999, 8.137599075000001 ] # a - [ 4.070333464999999, -4.070333464999999, 8.137599075000001 ] # b - [ 4.070333464999999, 4.070333464999999, -8.137599075000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: I # 5 coordinates: [ 0.631556446738811, 0.631556446738811, 0.508967698644168 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.122588748094643, 0.631556446738811, 0.000000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.877411251905357, 0.877411251905357, 0.508967698644168 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.368443553261189, 0.877411251905357, 0.000000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.631556446738811, 0.122588748094643, 0.000000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.122588748094643, 0.122588748094643, 0.491032301355832 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.368443553261189, 0.368443553261189, 0.491032301355832 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.877411251905357, 0.368443553261189, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.122840058265349, 0.061443184333826 ] # a* - [ 0.122840058265349, 0.000000000000000, 0.061443184333826 ] # b* - [ 0.122840058265349, 0.122840058265349, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.140666929999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.140666929999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.275198150000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: I # 9 coordinates: [ 0.254483849322084, 0.254483849322084, 0.377072597416727 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.254483849322084, 0.745516150677916, 0.377072597416727 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.754483849322084, 0.754483849322084, 0.122927402583273 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.754483849322084, 0.245516150677916, 0.122927402583273 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.745516150677916, 0.254483849322084, 0.377072597416727 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.745516150677916, 0.745516150677916, 0.377072597416727 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.245516150677916, 0.245516150677916, 0.122927402583273 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.245516150677916, 0.754483849322084, 0.122927402583273 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.754483849322084, 0.754483849322084, 0.877072597416727 ] mass: 126.904470 reduced_to: 9 - symbol: I # 18 coordinates: [ 0.754483849322084, 0.245516150677916, 0.877072597416727 ] mass: 126.904470 reduced_to: 10 - symbol: I # 19 coordinates: [ 0.254483849322084, 0.254483849322084, 0.622927402583273 ] mass: 126.904470 reduced_to: 11 - symbol: I # 20 coordinates: [ 0.254483849322084, 0.745516150677916, 0.622927402583273 ] mass: 126.904470 reduced_to: 12 - symbol: I # 21 coordinates: [ 0.245516150677916, 0.754483849322084, 0.877072597416727 ] mass: 126.904470 reduced_to: 13 - symbol: I # 22 coordinates: [ 0.245516150677916, 0.245516150677916, 0.877072597416727 ] mass: 126.904470 reduced_to: 14 - symbol: I # 23 coordinates: [ 0.745516150677916, 0.745516150677916, 0.622927402583273 ] mass: 126.904470 reduced_to: 15 - symbol: I # 24 coordinates: [ 0.745516150677916, 0.254483849322084, 0.622927402583273 ] mass: 126.904470 reduced_to: 16supercell: lattice: - [ 16.281333859999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.281333859999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.275198150000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Sr # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: I # 33 coordinates: [ 0.127241924661042, 0.127241924661042, 0.377072597416727 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.627241924661042, 0.127241924661042, 0.377072597416727 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.127241924661042, 0.627241924661042, 0.377072597416727 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.627241924661042, 0.627241924661042, 0.377072597416727 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.127241924661042, 0.372758075338958, 0.377072597416727 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.627241924661042, 0.372758075338958, 0.377072597416727 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.127241924661042, 0.872758075338958, 0.377072597416727 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.627241924661042, 0.872758075338958, 0.377072597416727 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.377241924661042, 0.377241924661042, 0.122927402583273 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.877241924661042, 0.377241924661042, 0.122927402583273 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.377241924661042, 0.877241924661042, 0.122927402583273 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.877241924661042, 0.877241924661042, 0.122927402583273 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.377241924661042, 0.122758075338958, 0.122927402583273 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.877241924661042, 0.122758075338958, 0.122927402583273 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.377241924661042, 0.622758075338958, 0.122927402583273 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.877241924661042, 0.622758075338958, 0.122927402583273 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.372758075338958, 0.127241924661042, 0.377072597416727 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.872758075338958, 0.127241924661042, 0.377072597416727 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.372758075338958, 0.627241924661042, 0.377072597416727 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.872758075338958, 0.627241924661042, 0.377072597416727 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.372758075338958, 0.372758075338958, 0.377072597416727 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.872758075338958, 0.372758075338958, 0.377072597416727 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.372758075338958, 0.872758075338958, 0.377072597416727 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.872758075338958, 0.872758075338958, 0.377072597416727 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.122758075338958, 0.122758075338958, 0.122927402583273 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.622758075338958, 0.122758075338958, 0.122927402583273 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.122758075338958, 0.622758075338958, 0.122927402583273 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.622758075338958, 0.622758075338958, 0.122927402583273 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.122758075338958, 0.377241924661042, 0.122927402583273 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.622758075338958, 0.377241924661042, 0.122927402583273 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.122758075338958, 0.877241924661042, 0.122927402583273 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.622758075338958, 0.877241924661042, 0.122927402583273 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.377241924661042, 0.377241924661042, 0.877072597416727 ] mass: 126.904470 reduced_to: 33 - symbol: I # 66 coordinates: [ 0.877241924661042, 0.377241924661042, 0.877072597416727 ] mass: 126.904470 reduced_to: 33 - symbol: I # 67 coordinates: [ 0.377241924661042, 0.877241924661042, 0.877072597416727 ] mass: 126.904470 reduced_to: 33 - symbol: I # 68 coordinates: [ 0.877241924661042, 0.877241924661042, 0.877072597416727 ] mass: 126.904470 reduced_to: 33 - symbol: I # 69 coordinates: [ 0.377241924661042, 0.122758075338958, 0.877072597416727 ] mass: 126.904470 reduced_to: 37 - symbol: I # 70 coordinates: [ 0.877241924661042, 0.122758075338958, 0.877072597416727 ] mass: 126.904470 reduced_to: 37 - symbol: I # 71 coordinates: [ 0.377241924661042, 0.622758075338958, 0.877072597416727 ] mass: 126.904470 reduced_to: 37 - symbol: I # 72 coordinates: [ 0.877241924661042, 0.622758075338958, 0.877072597416727 ] mass: 126.904470 reduced_to: 37 - symbol: I # 73 coordinates: [ 0.127241924661042, 0.127241924661042, 0.622927402583273 ] mass: 126.904470 reduced_to: 41 - symbol: I # 74 coordinates: [ 0.627241924661042, 0.127241924661042, 0.622927402583273 ] mass: 126.904470 reduced_to: 41 - symbol: I # 75 coordinates: [ 0.127241924661042, 0.627241924661042, 0.622927402583273 ] mass: 126.904470 reduced_to: 41 - symbol: I # 76 coordinates: [ 0.627241924661042, 0.627241924661042, 0.622927402583273 ] mass: 126.904470 reduced_to: 41 - symbol: I # 77 coordinates: [ 0.127241924661042, 0.372758075338958, 0.622927402583273 ] mass: 126.904470 reduced_to: 45 - symbol: I # 78 coordinates: [ 0.627241924661042, 0.372758075338958, 0.622927402583273 ] mass: 126.904470 reduced_to: 45 - symbol: I # 79 coordinates: [ 0.127241924661042, 0.872758075338958, 0.622927402583273 ] mass: 126.904470 reduced_to: 45 - symbol: I # 80 coordinates: [ 0.627241924661042, 0.872758075338958, 0.622927402583273 ] mass: 126.904470 reduced_to: 45 - symbol: I # 81 coordinates: [ 0.122758075338958, 0.377241924661042, 0.877072597416727 ] mass: 126.904470 reduced_to: 49 - symbol: I # 82 coordinates: [ 0.622758075338958, 0.377241924661042, 0.877072597416727 ] mass: 126.904470 reduced_to: 49 - symbol: I # 83 coordinates: [ 0.122758075338958, 0.877241924661042, 0.877072597416727 ] mass: 126.904470 reduced_to: 49 - symbol: I # 84 coordinates: [ 0.622758075338958, 0.877241924661042, 0.877072597416727 ] mass: 126.904470 reduced_to: 49 - symbol: I # 85 coordinates: [ 0.122758075338958, 0.122758075338958, 0.877072597416727 ] mass: 126.904470 reduced_to: 53 - symbol: I # 86 coordinates: [ 0.622758075338958, 0.122758075338958, 0.877072597416727 ] mass: 126.904470 reduced_to: 53 - symbol: I # 87 coordinates: [ 0.122758075338958, 0.622758075338958, 0.877072597416727 ] mass: 126.904470 reduced_to: 53 - symbol: I # 88 coordinates: [ 0.622758075338958, 0.622758075338958, 0.877072597416727 ] mass: 126.904470 reduced_to: 53 - symbol: I # 89 coordinates: [ 0.372758075338958, 0.372758075338958, 0.622927402583273 ] mass: 126.904470 reduced_to: 57 - symbol: I # 90 coordinates: [ 0.872758075338958, 0.372758075338958, 0.622927402583273 ] mass: 126.904470 reduced_to: 57 - symbol: I # 91 coordinates: [ 0.372758075338958, 0.872758075338958, 0.622927402583273 ] mass: 126.904470 reduced_to: 57 - symbol: I # 92 coordinates: [ 0.872758075338958, 0.872758075338958, 0.622927402583273 ] mass: 126.904470 reduced_to: 57 - symbol: I # 93 coordinates: [ 0.372758075338958, 0.127241924661042, 0.622927402583273 ] mass: 126.904470 reduced_to: 61 - symbol: I # 94 coordinates: [ 0.872758075338958, 0.127241924661042, 0.622927402583273 ] mass: 126.904470 reduced_to: 61 - symbol: I # 95 coordinates: [ 0.372758075338958, 0.627241924661042, 0.622927402583273 ] mass: 126.904470 reduced_to: 61 - symbol: I # 96 coordinates: [ 0.872758075338958, 0.627241924661042, 0.622927402583273 ] mass: 126.904470 reduced_to: 61nac: born_effective_charge: - # 1 (Ba) - [ 2.717606070833334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.717606070833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.731643667499998 ] - # 2 (Ba) - [ 2.766675060833332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.766675060833332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.653619087500001 ] - # 3 (Ba) - [ 2.717606070833334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.717606070833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.731643667499998 ] - # 4 (Sr) - [ 2.669615910833334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.669615910833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.652613437499999 ] - # 5 (I) - [ -1.358937889166667, -0.006652350000000, -0.000063990000000 ] - [ -0.006652350000000, -1.358937889166667, -0.000063990000000 ] - [ -0.004123740000000, -0.004123740000000, -1.346189982500000 ] - # 6 (I) - [ -1.358937889166667, 0.006652350000000, -0.000063990000000 ] - [ 0.006652350000000, -1.358937889166667, 0.000063990000000 ] - [ -0.004123740000000, 0.004123740000000, -1.346189982500000 ] - # 7 (I) - [ -1.358937889166667, -0.006652350000000, 0.000063990000000 ] - [ -0.006652350000000, -1.358937889166667, 0.000063990000000 ] - [ 0.004123740000000, 0.004123740000000, -1.346189982500000 ] - # 8 (I) - [ -1.358937889166667, 0.006652350000000, 0.000063990000000 ] - [ 0.006652350000000, -1.358937889166667, -0.000063990000000 ] - [ 0.004123740000000, -0.004123740000000, -1.346189982500000 ] - # 9 (I) - [ -1.358937889166667, 0.006652350000000, 0.000063990000000 ] - [ 0.006652350000000, -1.358937889166667, -0.000063990000000 ] - [ 0.004123740000000, -0.004123740000000, -1.346189982500000 ] - # 10 (I) - [ -1.358937889166667, -0.006652350000000, 0.000063990000000 ] - [ -0.006652350000000, -1.358937889166667, 0.000063990000000 ] - [ 0.004123740000000, 0.004123740000000, -1.346189982500000 ] - # 11 (I) - [ -1.358937889166667, -0.006652350000000, -0.000063990000000 ] - [ -0.006652350000000, -1.358937889166667, -0.000063990000000 ] - [ -0.004123740000000, -0.004123740000000, -1.346189982500000 ] - # 12 (I) - [ -1.358937889166667, 0.006652350000000, -0.000063990000000 ] - [ 0.006652350000000, -1.358937889166667, 0.000063990000000 ] - [ -0.004123740000000, 0.004123740000000, -1.346189982500000 ] dielectric_constant: - [ 4.050900970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.050900970000000, 0.000000000000000 ] - 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