# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9beb6b5-b1b5-4f62-aadf-549ac83e3198/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 BaSr3I8 / I4/mmm (139) / materials id 754736](https://mdr.nims.go.jp/datasets/eb1f78ae-6135-457f-8b12-2ff3c4192caf) ## 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: "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: - [ -4.000399925000000, 4.000399925000000, 7.997742985000000 ] # a - [ 4.000399925000000, -4.000399925000000, 7.997742985000000 ] # b - [ 4.000399925000000, 4.000399925000000, -7.997742985000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: I # 5 coordinates: [ 0.127286110000000, 0.618736850000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.127286110000000, 0.127286110000000, 0.508549260000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.381263150000000, 0.872713890000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.381263150000000, 0.381263150000000, 0.508549260000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.618736850000000, 0.618736850000000, 0.491450740000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.618736850000000, 0.127286110000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.872713890000000, 0.381263150000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.872713890000000, 0.872713890000000, 0.491450740000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.124987503593156, 0.062517637905815 ] # a* - [ 0.124987503593156, 0.000000000000000, 0.062517637905815 ] # b* - [ 0.124987503593156, 0.124987503593156, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.000799850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.000799850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.995485970000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: I # 9 coordinates: [ 0.245725370000000, 0.754274630000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.754274630000000, 0.754274630000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.745725370000000, 0.254274630000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.254274630000000, 0.254274630000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.245725370000000, 0.245725370000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.754274630000000, 0.245725370000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.254274630000000, 0.745725370000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.745725370000000, 0.745725370000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.745725370000000, 0.254274630000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 18 coordinates: [ 0.254274630000000, 0.254274630000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 19 coordinates: [ 0.245725370000000, 0.754274630000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 20 coordinates: [ 0.754274630000000, 0.754274630000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 21 coordinates: [ 0.745725370000000, 0.745725370000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 22 coordinates: [ 0.254274630000000, 0.745725370000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 23 coordinates: [ 0.754274630000000, 0.245725370000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 24 coordinates: [ 0.245725370000000, 0.245725370000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 16supercell: lattice: - [ 16.001599700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.001599700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.995485970000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: I # 33 coordinates: [ 0.122862685000000, 0.377137315000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.622862685000000, 0.377137315000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.122862685000000, 0.877137315000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.622862685000000, 0.877137315000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.377137315000000, 0.377137315000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.877137315000000, 0.377137315000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.377137315000000, 0.877137315000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.877137315000000, 0.877137315000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.372862685000000, 0.127137315000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.872862685000000, 0.127137315000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.372862685000000, 0.627137315000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.872862685000000, 0.627137315000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.127137315000000, 0.127137315000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.627137315000000, 0.127137315000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.127137315000000, 0.627137315000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.627137315000000, 0.627137315000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.122862685000000, 0.122862685000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.622862685000000, 0.122862685000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.122862685000000, 0.622862685000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.622862685000000, 0.622862685000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.377137315000000, 0.122862685000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.877137315000000, 0.122862685000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.377137315000000, 0.622862685000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.877137315000000, 0.622862685000000, 0.373011480000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.127137315000000, 0.372862685000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.627137315000000, 0.372862685000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.127137315000000, 0.872862685000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.627137315000000, 0.872862685000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.372862685000000, 0.372862685000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.872862685000000, 0.372862685000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.372862685000000, 0.872862685000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.872862685000000, 0.872862685000000, 0.126988520000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.372862685000000, 0.127137315000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 66 coordinates: [ 0.872862685000000, 0.127137315000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 67 coordinates: [ 0.372862685000000, 0.627137315000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 68 coordinates: [ 0.872862685000000, 0.627137315000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 69 coordinates: [ 0.127137315000000, 0.127137315000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 70 coordinates: [ 0.627137315000000, 0.127137315000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 71 coordinates: [ 0.127137315000000, 0.627137315000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 72 coordinates: [ 0.627137315000000, 0.627137315000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 73 coordinates: [ 0.122862685000000, 0.377137315000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 74 coordinates: [ 0.622862685000000, 0.377137315000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 75 coordinates: [ 0.122862685000000, 0.877137315000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 76 coordinates: [ 0.622862685000000, 0.877137315000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 77 coordinates: [ 0.377137315000000, 0.377137315000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 78 coordinates: [ 0.877137315000000, 0.377137315000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 79 coordinates: [ 0.377137315000000, 0.877137315000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 80 coordinates: [ 0.877137315000000, 0.877137315000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 81 coordinates: [ 0.372862685000000, 0.372862685000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 82 coordinates: [ 0.872862685000000, 0.372862685000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 83 coordinates: [ 0.372862685000000, 0.872862685000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 84 coordinates: [ 0.872862685000000, 0.872862685000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 85 coordinates: [ 0.127137315000000, 0.372862685000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 86 coordinates: [ 0.627137315000000, 0.372862685000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 87 coordinates: [ 0.127137315000000, 0.872862685000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 88 coordinates: [ 0.627137315000000, 0.872862685000000, 0.873011480000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 89 coordinates: [ 0.377137315000000, 0.122862685000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 90 coordinates: [ 0.877137315000000, 0.122862685000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 91 coordinates: [ 0.377137315000000, 0.622862685000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 92 coordinates: [ 0.877137315000000, 0.622862685000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 93 coordinates: [ 0.122862685000000, 0.122862685000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 94 coordinates: [ 0.622862685000000, 0.122862685000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 95 coordinates: [ 0.122862685000000, 0.622862685000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 96 coordinates: [ 0.622862685000000, 0.622862685000000, 0.626988520000000 ] mass: 126.904470 reduced_to: 61born_effective_charge:- # 1 (Ba) - [ 2.948276980000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.948276980000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.943205360000000 ]- # 2 (Sr) - [ 2.829281950000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.829281950000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.911528450000000 ]- # 3 (Sr) - [ 2.874978390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.874978390000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.834607060000000 ]- # 4 (Sr) - [ 2.874978390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.874978390000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.834607060000000 ]- # 5 (I) - [ -1.440939470000000, -0.014324600000000, 0.004028420000000 ] - [ -0.014324600000000, -1.440939470000000, -0.004028420000000 ] - [ 0.010491320000000, -0.010491320000000, -1.440493490000000 ]- # 6 (I) - [ -1.440939470000000, 0.014324600000000, -0.004028420000000 ] - [ 0.014324600000000, -1.440939470000000, -0.004028420000000 ] - [ -0.010491320000000, -0.010491320000000, -1.440493490000000 ]- # 7 (I) - [ -1.440939470000000, -0.014324600000000, -0.004028420000000 ] - [ -0.014324600000000, -1.440939470000000, 0.004028420000000 ] - [ -0.010491320000000, 0.010491320000000, -1.440493490000000 ]- # 8 (I) - [ -1.440939470000000, 0.014324600000000, 0.004028420000000 ] - [ 0.014324600000000, -1.440939470000000, 0.004028420000000 ] - [ 0.010491320000000, 0.010491320000000, -1.440493490000000 ]- # 9 (I) - [ -1.440939470000000, 0.014324600000000, 0.004028420000000 ] - [ 0.014324600000000, -1.440939470000000, 0.004028420000000 ] - [ 0.010491320000000, 0.010491320000000, -1.440493490000000 ]- # 10 (I) - [ -1.440939470000000, -0.014324600000000, -0.004028420000000 ] - [ -0.014324600000000, -1.440939470000000, 0.004028420000000 ] - [ -0.010491320000000, 0.010491320000000, -1.440493490000000 ]- # 11 (I) - [ -1.440939470000000, -0.014324600000000, 0.004028420000000 ] - [ -0.014324600000000, -1.440939470000000, -0.004028420000000 ] - [ 0.010491320000000, -0.010491320000000, -1.440493490000000 ]- # 12 (I) - [ -1.440939470000000, 0.014324600000000, -0.004028420000000 ] - [ 0.014324600000000, -1.440939470000000, -0.004028420000000 ] - [ -0.010491320000000, -0.010491320000000, -1.440493490000000 ]dielectric_constant: - [ 4.412154440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.412154440000000, 0.000000000000000 ] - 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