# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c86c316-5642-4aa4-beb6-d234adffc873/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 K7NbAs4 / Pmn2_1 (31) / materials id 18361](https://mdr.nims.go.jp/datasets/2834271d-0e67-4aa7-a1fc-995b9f115c55) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.206930190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.132228520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.270061399999999 ] # c points: - symbol: K # 1 coordinates: [ 0.716766090000000, 0.834048200000000, 0.706683990000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.783233910000000, 0.165951800000000, 0.206683990000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.216766090000000, 0.165951800000000, 0.206683990000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.283233910000000, 0.834048200000000, 0.706683990000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.711087380000000, 0.466072230000000, 0.873205780000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.788912620000000, 0.533927770000000, 0.373205780000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.211087380000000, 0.533927770000000, 0.373205780000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.288912620000000, 0.466072230000000, 0.873205780000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.661218400000000, 0.160757400000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.338781600000000, 0.660757400000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.035290860000000, 0.874379650000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.964709140000000, 0.374379650000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.898755050000000, 0.391954880000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.101244950000000, 0.891954880000000 ] mass: 39.098300 - symbol: As # 15 coordinates: [ 0.000000000000000, 0.682351640000000, 0.699640500000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.500000000000000, 0.317648360000000, 0.199640500000000 ] mass: 74.921600 - symbol: As # 17 coordinates: [ 0.796146180000000, 0.807981070000000, 0.094282630000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.703853820000000, 0.192018930000000, 0.594282630000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.296146180000000, 0.192018930000000, 0.594282630000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.203853820000000, 0.807981070000000, 0.094282630000000 ] mass: 74.921600 - symbol: As # 21 coordinates: [ 0.500000000000000, 0.590151860000000, 0.577844800000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.000000000000000, 0.409848140000000, 0.077844800000000 ] mass: 74.921600 - symbol: Nb # 23 coordinates: [ 0.000000000000000, 0.674576110000000, 0.999687940000000 ] mass: 92.906380 - symbol: Nb # 24 coordinates: [ 0.500000000000000, 0.325423890000000, 0.499687940000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.097972650090203, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109502297036255, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.120918086533191 ] # c*unit_cell: lattice: - [ 10.206930190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.132228520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.270061399999999 ] # c points: - symbol: K # 1 coordinates: [ 0.716766090000000, 0.834048200000000, 0.706683990000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.783233910000000, 0.165951800000000, 0.206683990000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.216766090000000, 0.165951800000000, 0.206683990000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.283233910000000, 0.834048200000000, 0.706683990000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.711087380000000, 0.466072230000000, 0.873205780000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.788912620000000, 0.533927770000000, 0.373205780000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.211087380000000, 0.533927770000000, 0.373205780000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.288912620000000, 0.466072230000000, 0.873205780000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.661218400000000, 0.160757400000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.338781600000000, 0.660757400000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.035290860000000, 0.874379650000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.964709140000000, 0.374379650000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.898755050000000, 0.391954880000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.101244950000000, 0.891954880000000 ] mass: 39.098300 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.000000000000000, 0.682351640000000, 0.699640500000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.500000000000000, 0.317648360000000, 0.199640500000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.796146180000000, 0.807981070000000, 0.094282630000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.703853820000000, 0.192018930000000, 0.594282630000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.296146180000000, 0.192018930000000, 0.594282630000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.203853820000000, 0.807981070000000, 0.094282630000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.500000000000000, 0.590151860000000, 0.577844800000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.000000000000000, 0.409848140000000, 0.077844800000000 ] mass: 74.921600 reduced_to: 22 - symbol: Nb # 23 coordinates: [ 0.000000000000000, 0.674576110000000, 0.999687940000000 ] mass: 92.906380 reduced_to: 23 - symbol: Nb # 24 coordinates: [ 0.500000000000000, 0.325423890000000, 0.499687940000000 ] mass: 92.906380 reduced_to: 24supercell: lattice: - [ 10.206930190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.264457040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.540122799999999 ] # c points: - symbol: K # 1 coordinates: [ 0.716766090000000, 0.417024100000000, 0.353341995000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.716766090000000, 0.917024100000000, 0.353341995000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.716766090000000, 0.417024100000000, 0.853341995000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.716766090000000, 0.917024100000000, 0.853341995000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.783233910000000, 0.082975900000000, 0.103341995000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.783233910000000, 0.582975900000000, 0.103341995000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.783233910000000, 0.082975900000000, 0.603341995000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.783233910000000, 0.582975900000000, 0.603341995000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.216766090000000, 0.082975900000000, 0.103341995000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.216766090000000, 0.582975900000000, 0.103341995000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.216766090000000, 0.082975900000000, 0.603341995000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.216766090000000, 0.582975900000000, 0.603341995000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.283233910000000, 0.417024100000000, 0.353341995000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.283233910000000, 0.917024100000000, 0.353341995000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.283233910000000, 0.417024100000000, 0.853341995000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.283233910000000, 0.917024100000000, 0.853341995000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.711087380000000, 0.233036115000000, 0.436602890000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.711087380000000, 0.733036115000000, 0.436602890000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.711087380000000, 0.233036115000000, 0.936602890000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.711087380000000, 0.733036115000000, 0.936602890000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.788912620000000, 0.266963885000000, 0.186602890000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.788912620000000, 0.766963885000000, 0.186602890000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.788912620000000, 0.266963885000000, 0.686602890000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.788912620000000, 0.766963885000000, 0.686602890000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.211087380000000, 0.266963885000000, 0.186602890000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.211087380000000, 0.766963885000000, 0.186602890000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.211087380000000, 0.266963885000000, 0.686602890000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.211087380000000, 0.766963885000000, 0.686602890000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.288912620000000, 0.233036115000000, 0.436602890000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.288912620000000, 0.733036115000000, 0.436602890000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.288912620000000, 0.233036115000000, 0.936602890000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.288912620000000, 0.733036115000000, 0.936602890000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.500000000000000, 0.330609200000000, 0.080378700000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.500000000000000, 0.830609200000000, 0.080378700000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.500000000000000, 0.330609200000000, 0.580378700000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.500000000000000, 0.830609200000000, 0.580378700000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.000000000000000, 0.169390800000000, 0.330378700000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.000000000000000, 0.669390800000000, 0.330378700000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.000000000000000, 0.169390800000000, 0.830378700000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.000000000000000, 0.669390800000000, 0.830378700000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.000000000000000, 0.017645430000000, 0.437189825000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.000000000000000, 0.517645430000000, 0.437189825000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.017645430000000, 0.937189825000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.000000000000000, 0.517645430000000, 0.937189825000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.500000000000000, 0.482354570000000, 0.187189825000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.500000000000000, 0.982354570000000, 0.187189825000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 47 coordinates: [ 0.500000000000000, 0.482354570000000, 0.687189825000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 48 coordinates: [ 0.500000000000000, 0.982354570000000, 0.687189825000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 49 coordinates: [ 0.000000000000000, 0.449377525000000, 0.195977440000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.000000000000000, 0.949377525000000, 0.195977440000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.000000000000000, 0.449377525000000, 0.695977440000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.000000000000000, 0.949377525000000, 0.695977440000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.500000000000000, 0.050622475000000, 0.445977440000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.500000000000000, 0.550622475000000, 0.445977440000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 55 coordinates: [ 0.500000000000000, 0.050622475000000, 0.945977440000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 56 coordinates: [ 0.500000000000000, 0.550622475000000, 0.945977440000000 ] mass: 39.098300 reduced_to: 53 - symbol: As # 57 coordinates: [ 0.000000000000000, 0.341175820000000, 0.349820250000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.000000000000000, 0.841175820000000, 0.349820250000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.000000000000000, 0.341175820000000, 0.849820250000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.000000000000000, 0.841175820000000, 0.849820250000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.500000000000000, 0.158824180000000, 0.099820250000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.500000000000000, 0.658824180000000, 0.099820250000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.500000000000000, 0.158824180000000, 0.599820250000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.500000000000000, 0.658824180000000, 0.599820250000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.796146180000000, 0.403990535000000, 0.047141315000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.796146180000000, 0.903990535000000, 0.047141315000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.796146180000000, 0.403990535000000, 0.547141315000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.796146180000000, 0.903990535000000, 0.547141315000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.703853820000000, 0.096009465000000, 0.297141315000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.703853820000000, 0.596009465000000, 0.297141315000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.703853820000000, 0.096009465000000, 0.797141315000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 72 coordinates: [ 0.703853820000000, 0.596009465000000, 0.797141315000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 73 coordinates: [ 0.296146180000000, 0.096009465000000, 0.297141315000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.296146180000000, 0.596009465000000, 0.297141315000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.296146180000000, 0.096009465000000, 0.797141315000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.296146180000000, 0.596009465000000, 0.797141315000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.203853820000000, 0.403990535000000, 0.047141315000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.203853820000000, 0.903990535000000, 0.047141315000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 79 coordinates: [ 0.203853820000000, 0.403990535000000, 0.547141315000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 80 coordinates: [ 0.203853820000000, 0.903990535000000, 0.547141315000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 81 coordinates: [ 0.500000000000000, 0.295075930000000, 0.288922400000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.500000000000000, 0.795075930000000, 0.288922400000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.500000000000000, 0.295075930000000, 0.788922400000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.500000000000000, 0.795075930000000, 0.788922400000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.000000000000000, 0.204924070000000, 0.038922400000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.000000000000000, 0.704924070000000, 0.038922400000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.000000000000000, 0.204924070000000, 0.538922400000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.000000000000000, 0.704924070000000, 0.538922400000000 ] mass: 74.921600 reduced_to: 85 - symbol: Nb # 89 coordinates: [ 0.000000000000000, 0.337288055000000, 0.499843970000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 90 coordinates: [ 0.000000000000000, 0.837288055000000, 0.499843970000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 91 coordinates: [ 0.000000000000000, 0.337288055000000, 0.999843970000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 92 coordinates: [ 0.000000000000000, 0.837288055000000, 0.999843970000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 93 coordinates: [ 0.500000000000000, 0.162711945000000, 0.249843970000000 ] mass: 92.906380 reduced_to: 93 - symbol: Nb # 94 coordinates: [ 0.500000000000000, 0.662711945000000, 0.249843970000000 ] mass: 92.906380 reduced_to: 93 - symbol: Nb # 95 coordinates: [ 0.500000000000000, 0.162711945000000, 0.749843970000000 ] mass: 92.906380 reduced_to: 93 - symbol: Nb # 96 coordinates: [ 0.500000000000000, 0.662711945000000, 0.749843970000000 ] mass: 92.906380 reduced_to: 93born_effective_charge:- # 1 (K) - [ 0.948729320000000, -0.178532540000000, 0.206629310000000 ] - [ 0.104271580000000, 1.158567350000000, -0.059813390000000 ] - [ 0.307208220000000, -0.153094240000000, 0.947274320000000 ]- # 2 (K) - [ 0.948729320000000, -0.178532540000000, -0.206629310000000 ] - [ 0.104271580000000, 1.158567350000000, 0.059813390000000 ] - [ -0.307208220000000, 0.153094240000000, 0.947274320000000 ]- # 3 (K) - [ 0.948729320000000, 0.178532540000000, 0.206629310000000 ] - [ -0.104271580000000, 1.158567350000000, 0.059813390000000 ] - [ 0.307208220000000, 0.153094240000000, 0.947274320000000 ]- # 4 (K) - [ 0.948729320000000, 0.178532540000000, -0.206629310000000 ] - [ -0.104271580000000, 1.158567350000000, -0.059813390000000 ] - [ -0.307208220000000, -0.153094240000000, 0.947274320000000 ]- # 5 (K) - [ 1.126144840000000, 0.356468900000000, 0.199818600000000 ] - [ 0.468159070000000, 0.683538010000000, 0.153094100000000 ] - [ 0.119126120000000, 0.069334320000000, 1.157394770000000 ]- # 6 (K) - [ 1.126144840000000, 0.356468900000000, -0.199818600000000 ] - [ 0.468159070000000, 0.683538010000000, -0.153094100000000 ] - [ -0.119126120000000, -0.069334320000000, 1.157394770000000 ]- # 7 (K) - [ 1.126144840000000, -0.356468900000000, 0.199818600000000 ] - [ -0.468159070000000, 0.683538010000000, -0.153094100000000 ] - [ 0.119126120000000, -0.069334320000000, 1.157394770000000 ]- # 8 (K) - [ 1.126144840000000, -0.356468900000000, -0.199818600000000 ] - [ -0.468159070000000, 0.683538010000000, 0.153094100000000 ] - [ -0.119126120000000, 0.069334320000000, 1.157394770000000 ]- # 9 (K) - [ 1.224293400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.837353290000000, -0.107980980000000 ] - [ 0.000000000000000, -0.326949470000000, 1.041431030000000 ]- # 10 (K) - [ 1.224293400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.837353290000000, 0.107980980000000 ] - [ 0.000000000000000, 0.326949470000000, 1.041431030000000 ]- # 11 (K) - [ 1.116819030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.755655240000000, -0.181051020000000 ] - [ 0.000000000000000, -0.243753120000000, 0.854972780000000 ]- # 12 (K) - [ 1.116819030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.755655240000000, 0.181051020000000 ] - [ 0.000000000000000, 0.243753120000000, 0.854972780000000 ]- # 13 (K) - [ 0.997677520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.160329930000000, 0.155160120000000 ] - [ 0.000000000000000, -0.088302340000000, 1.395204720000000 ]- # 14 (K) - [ 0.997677520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.160329930000000, -0.155160120000000 ] - [ 0.000000000000000, 0.088302340000000, 1.395204720000000 ]- # 15 (As) - [ -1.256980420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.151197170000000, -0.007224900000000 ] - [ 0.000000000000000, 0.210565270000000, -4.241605300000000 ]- # 16 (As) - [ -1.256980420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.151197170000000, 0.007224900000000 ] - [ 0.000000000000000, -0.210565270000000, -4.241605300000000 ]- # 17 (As) - [ -3.521113810000000, 1.308811930000000, 0.817921590000000 ] - [ 0.964905750000000, -2.131817410000000, -0.443955560000000 ] - [ 0.832995120000000, -0.455270150000000, -1.588394390000000 ]- # 18 (As) - [ -3.521113810000000, 1.308811930000000, -0.817921590000000 ] - [ 0.964905750000000, -2.131817410000000, 0.443955560000000 ] - [ -0.832995120000000, 0.455270150000000, -1.588394390000000 ]- # 19 (As) - [ -3.521113810000000, -1.308811930000000, 0.817921590000000 ] - [ -0.964905750000000, -2.131817410000000, 0.443955560000000 ] - [ 0.832995120000000, 0.455270150000000, -1.588394390000000 ]- # 20 (As) - [ -3.521113810000000, -1.308811930000000, -0.817921590000000 ] - [ -0.964905750000000, -2.131817410000000, -0.443955560000000 ] - [ -0.832995120000000, -0.455270150000000, -1.588394390000000 ]- # 21 (As) - [ -1.392705830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.812328290000000, -0.611836310000000 ] - [ 0.000000000000000, -0.802920790000000, -1.535331030000000 ]- # 22 (As) - [ -1.392705830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.812328290000000, 0.611836310000000 ] - [ 0.000000000000000, 0.802920790000000, -1.535331030000000 ]- # 23 (Nb) - [ 2.203375610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.789611070000000, 0.168612550000000 ] - [ 0.000000000000000, 0.015339870000000, 1.452778410000000 ]- # 24 (Nb) - [ 2.203375610000000, 0.000000000000000, 0.000000000000000 ] - 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