# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/752df0e5-36a9-4671-bddc-9243ad1fe4a4/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 Ba(AlTe2)2 / P4/nbm (125) / materials id 28505](https://mdr.nims.go.jp/datasets/a19e3a9a-25e1-40fd-b960-d4c6a631a234) ## 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: "P4/nbm" number: 125 Hall_symbol: "P 4 2 -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.473670400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.473670400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.667465060000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Te # 5 coordinates: [ 0.829149360000000, 0.670850640000000, 0.251647930000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.170850640000000, 0.329149360000000, 0.251647930000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.670850640000000, 0.829149360000000, 0.748352070000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.170850640000000, 0.670850640000000, 0.748352070000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.829149360000000, 0.329149360000000, 0.748352070000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.329149360000000, 0.170850640000000, 0.748352070000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.670850640000000, 0.170850640000000, 0.251647930000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.329149360000000, 0.829149360000000, 0.251647930000000 ] mass: 127.600000 - symbol: Ba # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.118012614698820, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.118012614698820, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149982038301075 ] # c*unit_cell: lattice: - [ 8.473670400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.473670400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.667465060000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.829149360000000, 0.670850640000000, 0.251647930000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.170850640000000, 0.329149360000000, 0.251647930000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.670850640000000, 0.829149360000000, 0.748352070000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.170850640000000, 0.670850640000000, 0.748352070000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.829149360000000, 0.329149360000000, 0.748352070000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.329149360000000, 0.170850640000000, 0.748352070000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.670850640000000, 0.170850640000000, 0.251647930000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.329149360000000, 0.829149360000000, 0.251647930000000 ] mass: 127.600000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 14supercell: lattice: - [ 16.947340799999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.947340799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.334930119999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Te # 33 coordinates: [ 0.414574680000000, 0.335425320000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.914574680000000, 0.335425320000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.414574680000000, 0.835425320000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.914574680000000, 0.835425320000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.414574680000000, 0.335425320000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.914574680000000, 0.335425320000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.414574680000000, 0.835425320000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.914574680000000, 0.835425320000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.085425320000000, 0.164574680000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.585425320000000, 0.164574680000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.085425320000000, 0.664574680000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.585425320000000, 0.664574680000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.085425320000000, 0.164574680000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.585425320000000, 0.164574680000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 47 coordinates: [ 0.085425320000000, 0.664574680000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 48 coordinates: [ 0.585425320000000, 0.664574680000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.335425320000000, 0.414574680000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.835425320000000, 0.414574680000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.335425320000000, 0.914574680000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.835425320000000, 0.914574680000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.335425320000000, 0.414574680000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.835425320000000, 0.414574680000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.335425320000000, 0.914574680000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.835425320000000, 0.914574680000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.085425320000000, 0.335425320000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.585425320000000, 0.335425320000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.085425320000000, 0.835425320000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.585425320000000, 0.835425320000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.085425320000000, 0.335425320000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.585425320000000, 0.335425320000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.085425320000000, 0.835425320000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.585425320000000, 0.835425320000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.414574680000000, 0.164574680000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.914574680000000, 0.164574680000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.414574680000000, 0.664574680000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.914574680000000, 0.664574680000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.414574680000000, 0.164574680000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.914574680000000, 0.164574680000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.414574680000000, 0.664574680000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.914574680000000, 0.664574680000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.164574680000000, 0.085425320000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.664574680000000, 0.085425320000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.164574680000000, 0.585425320000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.664574680000000, 0.585425320000000, 0.374176035000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.164574680000000, 0.085425320000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.664574680000000, 0.085425320000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.164574680000000, 0.585425320000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.664574680000000, 0.585425320000000, 0.874176035000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.335425320000000, 0.085425320000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.835425320000000, 0.085425320000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.335425320000000, 0.585425320000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.835425320000000, 0.585425320000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.335425320000000, 0.085425320000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 86 coordinates: [ 0.835425320000000, 0.085425320000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 87 coordinates: [ 0.335425320000000, 0.585425320000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 88 coordinates: [ 0.835425320000000, 0.585425320000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 89 coordinates: [ 0.164574680000000, 0.414574680000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.664574680000000, 0.414574680000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.164574680000000, 0.914574680000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.664574680000000, 0.914574680000000, 0.125823965000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.164574680000000, 0.414574680000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 94 coordinates: [ 0.664574680000000, 0.414574680000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 95 coordinates: [ 0.164574680000000, 0.914574680000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 96 coordinates: [ 0.664574680000000, 0.914574680000000, 0.625823965000000 ] mass: 127.600000 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105born_effective_charge:- # 1 (Al) - [ 2.012938320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.012938320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.965988970000000 ]- # 2 (Al) - [ 2.012938320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.012938320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.965988970000000 ]- # 3 (Al) - [ 2.010797830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.010797830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.743647350000000 ]- # 4 (Al) - [ 2.010797830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.010797830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.743647350000000 ]- # 5 (Te) - [ -1.762274480000000, 0.205833610000000, -0.233037090000000 ] - [ 0.205833600000000, -1.762274480000000, 0.233037090000000 ] - [ -0.239419220000000, 0.239419220000000, -2.121325410000000 ]- # 6 (Te) - [ -1.762274480000000, 0.205833610000000, 0.233037090000000 ] - [ 0.205833600000000, -1.762274480000000, -0.233037090000000 ] - [ 0.239419220000000, -0.239419220000000, -2.121325410000000 ]- # 7 (Te) - [ -1.762274480000000, 0.205833600000000, -0.233037090000000 ] - [ 0.205833610000000, -1.762274480000000, 0.233037090000000 ] - [ -0.239419220000000, 0.239419220000000, -2.121325410000000 ]- # 8 (Te) - [ -1.762274480000000, -0.205833610000000, -0.233037090000000 ] - [ -0.205833600000000, -1.762274480000000, -0.233037090000000 ] - [ -0.239419220000000, -0.239419220000000, -2.121325410000000 ]- # 9 (Te) - [ -1.762274480000000, -0.205833610000000, 0.233037090000000 ] - [ -0.205833600000000, -1.762274480000000, 0.233037090000000 ] - [ 0.239419220000000, 0.239419220000000, -2.121325410000000 ]- # 10 (Te) - [ -1.762274480000000, 0.205833600000000, 0.233037090000000 ] - [ 0.205833610000000, -1.762274480000000, -0.233037090000000 ] - [ 0.239419220000000, -0.239419220000000, -2.121325410000000 ]- # 11 (Te) - [ -1.762274480000000, -0.205833600000000, 0.233037090000000 ] - [ -0.205833610000000, -1.762274480000000, 0.233037090000000 ] - [ 0.239419220000000, 0.239419220000000, -2.121325410000000 ]- # 12 (Te) - [ -1.762274480000000, -0.205833600000000, -0.233037090000000 ] - [ -0.205833610000000, -1.762274480000000, -0.233037090000000 ] - [ -0.239419220000000, -0.239419220000000, -2.121325410000000 ]- # 13 (Ba) - [ 3.025361750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.025361750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.775665340000000 ]- # 14 (Ba) - [ 3.025361750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.025361750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.775665340000000 ]dielectric_constant: - 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