# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6628df2-0c8a-407f-b921-ee1ee6ceead2/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 AlSeBr7 / Pc (7) / materials id 29408](https://mdr.nims.go.jp/datasets/53458a9b-11d4-4625-8ee2-225969f6a923) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.241592030000000, 0.000000000000000, 0.285176510000000 ] # a - [ 0.000000000000000, 6.633590989999999, 0.000000000000000 ] # b - [ -3.487373140000000, 0.000000000000000, 12.750297270000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.322132660000000, 0.003380000000000, 0.657566860000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.322132660000000, 0.996620000000000, 0.157566860000000 ] mass: 26.981539 - symbol: Se # 3 coordinates: [ 0.990215060000000, 0.398825460000000, 0.510484760000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.990215060000000, 0.601174540000000, 0.010484760000000 ] mass: 78.960000 - symbol: Br # 5 coordinates: [ 0.038211790000000, 0.618634100000000, 0.378834340000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.751225990000000, 0.570920150000000, 0.571068630000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.792703090000000, 0.839688850000000, 0.903586520000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.792703090000000, 0.160311150000000, 0.403586520000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.028350950000000, 0.909745550000000, 0.189891800000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.751225990000000, 0.429079850000000, 0.071068630000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.326056830000000, 0.859419000000000, 0.996286900000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.326056830000000, 0.140581000000000, 0.496286900000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.357751280000000, 0.341611320000000, 0.160330410000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.357751280000000, 0.658388680000000, 0.660330410000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.558052280000000, 0.845643060000000, 0.281849790000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.558052280000000, 0.154356940000000, 0.781849790000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.038211790000000, 0.381365900000000, 0.878834340000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.028350950000000, 0.090254450000000, 0.689891800000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.136619645364827, 0.000000000000000, 0.037367260664788 ] # a* - [ 0.000000000000000, 0.150747913386201, 0.000000000000000 ] # b* - [ -0.003055671004177, 0.000000000000000, 0.077593777938274 ] # c*unit_cell: lattice: - [ 7.241592030000000, 0.000000000000000, 0.285176510000000 ] # a - [ 0.000000000000000, 6.633590990000000, 0.000000000000000 ] # b - [ -3.487373140000000, 0.000000000000000, 12.750297270000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.322132660000000, 0.003380000000000, 0.657566860000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.322132660000000, 0.996620000000000, 0.157566860000000 ] mass: 26.981539 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.990215060000000, 0.398825460000000, 0.510484760000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.990215060000000, 0.601174540000000, 0.010484760000000 ] mass: 78.960000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.038211790000000, 0.618634100000000, 0.378834340000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.751225990000000, 0.570920150000000, 0.571068630000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.792703090000000, 0.839688850000000, 0.903586520000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.792703090000000, 0.160311150000000, 0.403586520000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.028350950000000, 0.909745550000000, 0.189891800000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.751225990000000, 0.429079850000000, 0.071068630000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.326056830000000, 0.859419000000000, 0.996286900000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.326056830000000, 0.140581000000000, 0.496286900000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.357751280000000, 0.341611320000000, 0.160330410000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.357751280000000, 0.658388680000000, 0.660330410000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.558052280000000, 0.845643060000000, 0.281849790000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.558052280000000, 0.154356940000000, 0.781849790000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.038211790000000, 0.381365900000000, 0.878834340000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.028350950000000, 0.090254450000000, 0.689891800000000 ] mass: 79.904000 reduced_to: 18supercell: lattice: - [ 14.483184059999999, 0.000000000000000, 0.570353020000000 ] # a - [ 0.000000000000000, 19.900772969999998, 0.000000000000000 ] # b - [ -3.487373140000000, 0.000000000000000, 12.750297270000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.161066330000000, 0.001126666666667, 0.657566860000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.661066330000000, 0.001126666666667, 0.657566860000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.161066330000000, 0.334460000000000, 0.657566860000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.661066330000000, 0.334460000000000, 0.657566860000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.161066330000000, 0.667793333333333, 0.657566860000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.661066330000000, 0.667793333333333, 0.657566860000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.161066330000000, 0.332206666666667, 0.157566860000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.661066330000000, 0.332206666666667, 0.157566860000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.161066330000000, 0.665540000000000, 0.157566860000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 10 coordinates: [ 0.661066330000000, 0.665540000000000, 0.157566860000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 11 coordinates: [ 0.161066330000000, 0.998873333333333, 0.157566860000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.661066330000000, 0.998873333333333, 0.157566860000000 ] mass: 26.981539 reduced_to: 7 - symbol: Se # 13 coordinates: [ 0.495107530000000, 0.132941820000000, 0.510484760000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.995107530000000, 0.132941820000000, 0.510484760000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.495107530000000, 0.466275153333333, 0.510484760000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.995107530000000, 0.466275153333333, 0.510484760000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.495107530000000, 0.799608486666667, 0.510484760000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.995107530000000, 0.799608486666667, 0.510484760000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 19 coordinates: [ 0.495107530000000, 0.200391513333333, 0.010484760000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.995107530000000, 0.200391513333333, 0.010484760000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.495107530000000, 0.533724846666667, 0.010484760000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 22 coordinates: [ 0.995107530000000, 0.533724846666667, 0.010484760000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 23 coordinates: [ 0.495107530000000, 0.867058180000000, 0.010484760000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 24 coordinates: [ 0.995107530000000, 0.867058180000000, 0.010484760000000 ] mass: 78.960000 reduced_to: 19 - symbol: Br # 25 coordinates: [ 0.019105895000000, 0.206211366666667, 0.378834340000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.519105895000000, 0.206211366666667, 0.378834340000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.019105895000000, 0.539544700000000, 0.378834340000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.519105895000000, 0.539544700000000, 0.378834340000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.019105895000000, 0.872878033333333, 0.378834340000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 30 coordinates: [ 0.519105895000000, 0.872878033333333, 0.378834340000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 31 coordinates: [ 0.375612995000000, 0.190306716666667, 0.571068630000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.875612995000000, 0.190306716666667, 0.571068630000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 33 coordinates: [ 0.375612995000000, 0.523640050000000, 0.571068630000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 34 coordinates: [ 0.875612995000000, 0.523640050000000, 0.571068630000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 35 coordinates: [ 0.375612995000000, 0.856973383333333, 0.571068630000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 36 coordinates: [ 0.875612995000000, 0.856973383333333, 0.571068630000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 37 coordinates: [ 0.396351545000000, 0.279896283333333, 0.903586520000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.896351545000000, 0.279896283333333, 0.903586520000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.396351545000000, 0.613229616666667, 0.903586520000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.896351545000000, 0.613229616666667, 0.903586520000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.396351545000000, 0.946562950000000, 0.903586520000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 42 coordinates: [ 0.896351545000000, 0.946562950000000, 0.903586520000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 43 coordinates: [ 0.396351545000000, 0.053437050000000, 0.403586520000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.896351545000000, 0.053437050000000, 0.403586520000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 45 coordinates: [ 0.396351545000000, 0.386770383333333, 0.403586520000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 46 coordinates: [ 0.896351545000000, 0.386770383333333, 0.403586520000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 47 coordinates: [ 0.396351545000000, 0.720103716666667, 0.403586520000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 48 coordinates: [ 0.896351545000000, 0.720103716666667, 0.403586520000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 49 coordinates: [ 0.014175475000000, 0.303248516666667, 0.189891800000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.514175475000000, 0.303248516666667, 0.189891800000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.014175475000000, 0.636581850000000, 0.189891800000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.514175475000000, 0.636581850000000, 0.189891800000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.014175475000000, 0.969915183333333, 0.189891800000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.514175475000000, 0.969915183333333, 0.189891800000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.375612995000000, 0.143026616666667, 0.071068630000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.875612995000000, 0.143026616666667, 0.071068630000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.375612995000000, 0.476359950000000, 0.071068630000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 58 coordinates: [ 0.875612995000000, 0.476359950000000, 0.071068630000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 59 coordinates: [ 0.375612995000000, 0.809693283333333, 0.071068630000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 60 coordinates: [ 0.875612995000000, 0.809693283333333, 0.071068630000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 61 coordinates: [ 0.163028415000000, 0.286473000000000, 0.996286900000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.663028415000000, 0.286473000000000, 0.996286900000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.163028415000000, 0.619806333333333, 0.996286900000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.663028415000000, 0.619806333333333, 0.996286900000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.163028415000000, 0.953139666666667, 0.996286900000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.663028415000000, 0.953139666666667, 0.996286900000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.163028415000000, 0.046860333333333, 0.496286900000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.663028415000000, 0.046860333333333, 0.496286900000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 69 coordinates: [ 0.163028415000000, 0.380193666666667, 0.496286900000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 70 coordinates: [ 0.663028415000000, 0.380193666666667, 0.496286900000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 71 coordinates: [ 0.163028415000000, 0.713527000000000, 0.496286900000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 72 coordinates: [ 0.663028415000000, 0.713527000000000, 0.496286900000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 73 coordinates: [ 0.178875640000000, 0.113870440000000, 0.160330410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.678875640000000, 0.113870440000000, 0.160330410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.178875640000000, 0.447203773333333, 0.160330410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.678875640000000, 0.447203773333333, 0.160330410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.178875640000000, 0.780537106666667, 0.160330410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.678875640000000, 0.780537106666667, 0.160330410000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.178875640000000, 0.219462893333333, 0.660330410000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 80 coordinates: [ 0.678875640000000, 0.219462893333333, 0.660330410000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 81 coordinates: [ 0.178875640000000, 0.552796226666667, 0.660330410000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 82 coordinates: [ 0.678875640000000, 0.552796226666667, 0.660330410000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 83 coordinates: [ 0.178875640000000, 0.886129560000000, 0.660330410000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 84 coordinates: [ 0.678875640000000, 0.886129560000000, 0.660330410000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 85 coordinates: [ 0.279026140000000, 0.281881020000000, 0.281849790000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.779026140000000, 0.281881020000000, 0.281849790000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.279026140000000, 0.615214353333333, 0.281849790000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.779026140000000, 0.615214353333333, 0.281849790000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.279026140000000, 0.948547686666667, 0.281849790000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.779026140000000, 0.948547686666667, 0.281849790000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.279026140000000, 0.051452313333333, 0.781849790000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 92 coordinates: [ 0.779026140000000, 0.051452313333333, 0.781849790000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 93 coordinates: [ 0.279026140000000, 0.384785646666667, 0.781849790000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 94 coordinates: [ 0.779026140000000, 0.384785646666667, 0.781849790000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 95 coordinates: [ 0.279026140000000, 0.718118980000000, 0.781849790000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 96 coordinates: [ 0.779026140000000, 0.718118980000000, 0.781849790000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 97 coordinates: [ 0.019105895000000, 0.127121966666667, 0.878834340000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.519105895000000, 0.127121966666667, 0.878834340000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.019105895000000, 0.460455300000000, 0.878834340000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.519105895000000, 0.460455300000000, 0.878834340000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.019105895000000, 0.793788633333333, 0.878834340000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.519105895000000, 0.793788633333333, 0.878834340000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.014175475000000, 0.030084816666667, 0.689891800000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 104 coordinates: [ 0.514175475000000, 0.030084816666667, 0.689891800000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 105 coordinates: [ 0.014175475000000, 0.363418150000000, 0.689891800000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 106 coordinates: [ 0.514175475000000, 0.363418150000000, 0.689891800000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 107 coordinates: [ 0.014175475000000, 0.696751483333333, 0.689891800000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 108 coordinates: [ 0.514175475000000, 0.696751483333333, 0.689891800000000 ] mass: 79.904000 reduced_to: 103born_effective_charge:- # 1 (Al) - [ 2.370054470000000, -0.114114480000000, 1.027131710000000 ] - [ -1.167332780000000, 2.750442260000000, -0.845175420000000 ] - [ 0.304728630000000, 0.676288760000000, 2.544337700000000 ]- # 2 (Al) - [ 2.370054470000000, 0.114114480000000, 1.027131710000000 ] - [ 1.167332780000000, 2.750442260000000, 0.845175420000000 ] - [ 0.304728630000000, -0.676288760000000, 2.544337700000000 ]- # 3 (Se) - [ 2.707998380000000, -0.703316400000000, -0.157065060000000 ] - [ -0.716153860000000, 2.633954750000000, -0.599118760000000 ] - [ -0.210000130000000, -0.902551520000000, 2.178391110000000 ]- # 4 (Se) - [ 2.707998380000000, 0.703316400000000, -0.157065060000000 ] - [ 0.716153860000000, 2.633954750000000, 0.599118760000000 ] - [ -0.210000130000000, 0.902551520000000, 2.178391110000000 ]- # 5 (Br) - [ -0.200381710000000, 0.030626740000000, -0.125825640000000 ] - [ -0.088936580000000, -0.230435610000000, 0.044218300000000 ] - [ -0.006344230000000, -0.130622940000000, 0.068282360000000 ]- # 6 (Br) - [ -0.272657310000000, 0.497763820000000, 0.030044360000000 ] - [ 0.485821000000000, -0.569222240000000, -0.120602530000000 ] - [ 0.178471640000000, -0.192767790000000, -0.182449040000000 ]- # 7 (Br) - [ 0.232120490000000, -0.625690710000000, 0.463000360000000 ] - [ -0.461099460000000, 0.607652200000000, -0.548648150000000 ] - [ 0.500995620000000, -0.817740160000000, 0.397215580000000 ]- # 8 (Br) - [ 0.232120490000000, 0.625690710000000, 0.463000360000000 ] - [ 0.461099460000000, 0.607652200000000, 0.548648150000000 ] - [ 0.500995620000000, 0.817740160000000, 0.397215580000000 ]- # 9 (Br) - [ -1.283583860000000, -0.476743240000000, 0.323647780000000 ] - [ -0.898255640000000, -1.280448610000000, -0.011913690000000 ] - [ 0.264861060000000, -0.144672770000000, -1.641066610000000 ]- # 10 (Br) - [ -0.272657310000000, -0.497763820000000, 0.030044360000000 ] - [ -0.485821000000000, -0.569222240000000, 0.120602530000000 ] - [ 0.178471640000000, 0.192767790000000, -0.182449040000000 ]- # 11 (Br) - [ -1.138721570000000, -0.656643560000000, -0.319274410000000 ] - [ -0.546251920000000, -1.024800060000000, -0.634398360000000 ] - [ 0.018722240000000, -0.419054260000000, -1.161436300000000 ]- # 12 (Br) - [ -1.138721570000000, 0.656643560000000, -0.319274410000000 ] - [ 0.546251920000000, -1.024800060000000, 0.634398360000000 ] - [ 0.018722240000000, 0.419054260000000, -1.161436300000000 ]- # 13 (Br) - [ -1.214380880000000, -0.061859860000000, -0.139247990000000 ] - [ -0.243728130000000, -1.879849150000000, 0.167851130000000 ] - [ -0.060246010000000, 0.593287910000000, -0.594553010000000 ]- # 14 (Br) - [ -1.214380880000000, 0.061859860000000, -0.139247990000000 ] - [ 0.243728130000000, -1.879849150000000, -0.167851130000000 ] - [ -0.060246010000000, -0.593287910000000, -0.594553010000000 ]- # 15 (Br) - [ -1.200448010000000, -0.127875600000000, -1.102411110000000 ] - [ -0.637032370000000, -1.007293540000000, -0.741146830000000 ] - [ -0.991188820000000, -0.116472590000000, -1.608721800000000 ]- # 16 (Br) - [ -1.200448010000000, 0.127875600000000, -1.102411110000000 ] - [ 0.637032370000000, -1.007293540000000, 0.741146830000000 ] - [ -0.991188820000000, 0.116472590000000, -1.608721800000001 ]- # 17 (Br) - [ -0.200381710000000, -0.030626740000000, -0.125825640000000 ] - [ 0.088936580000000, -0.230435610000000, -0.044218300000000 ] - [ -0.006344230000000, 0.130622940000000, 0.068282360000000 ]- # 18 (Br) - [ -1.283583860000000, 0.476743240000000, 0.323647780000000 ] - [ 0.898255640000000, -1.280448610000000, 0.011913690000000 ] - [ 0.264861060000000, 0.144672770000000, -1.641066610000000 ]dielectric_constant: - [ 4.311111330000000, 0.000000000000000, 0.084627770000000 ] - [ 0.000000000000000, 4.478948260000000, 0.000000000000000 ] - [ 0.084515430000000, 0.000000000000000, 4.330225250000000 ]displacements:- atom: 1 displacement: [ 0.0099922549429354, 0.0000000000000000, 0.0003934986091251 ] forces: - [ -0.1133138200000000, -0.0002711600000000, -0.0132186700000000 ] - [ 0.0009299800000000, -0.0005089800000000, -0.0009098000000000 ] - [ -0.0012724600000000, -0.0006862800000000, -0.0017101400000000 ] - [ -0.0005538900000000, -0.0005972200000000, -0.0010436300000000 ] - [ -0.0012739400000000, -0.0012608200000000, -0.0016509700000000 ] - [ -0.0005439000000000, -0.0010820000000000, -0.0013032900000000 ] - [ -0.0029481900000000, 0.0001979600000000, -0.0018898300000000 ] - [ -0.0005775500000000, 0.0005959700000000, -0.0011930600000000 ] - 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