# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72323235-4607-4a9e-839e-33132e5bb7d9/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 K7TaAs4 / Pmn2_1 (31) / materials id 18073](https://mdr.nims.go.jp/datasets/e541434a-bb5e-47a3-bfb6-c2d8c2344c31) ## 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: - [ 10.192663710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.122634560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.271775610000001 ] # c points: - symbol: K # 1 coordinates: [ 0.216360690000000, 0.833772980000000, 0.707652980000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.283639310000000, 0.166227020000000, 0.207652980000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.716360690000000, 0.166227020000000, 0.207652980000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.783639310000000, 0.833772980000000, 0.707652980000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.210669490000000, 0.465676930000000, 0.873547080000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.289330510000000, 0.534323070000000, 0.373547080000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.710669490000000, 0.534323070000000, 0.373547080000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.789330510000000, 0.465676930000000, 0.873547080000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.660445960000000, 0.161333820000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.339554040000000, 0.661333820000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.500000000000000, 0.036608090000000, 0.874416230000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.000000000000000, 0.963391910000000, 0.374416230000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.500000000000000, 0.898380480000000, 0.392584210000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.101619520000000, 0.892584210000000 ] mass: 39.098300 - symbol: As # 15 coordinates: [ 0.500000000000000, 0.683060160000000, 0.700654330000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.000000000000000, 0.316939840000000, 0.200654330000000 ] mass: 74.921600 - symbol: As # 17 coordinates: [ 0.296914300000000, 0.807730370000000, 0.094553400000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.203085700000000, 0.192269630000000, 0.594553400000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.796914300000000, 0.192269630000000, 0.594553400000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.703085700000000, 0.807730370000000, 0.094553400000000 ] mass: 74.921600 - symbol: As # 21 coordinates: [ 0.000000000000000, 0.589112410000000, 0.578089990000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.500000000000000, 0.410887590000000, 0.078089990000000 ] mass: 74.921600 - symbol: Ta # 23 coordinates: [ 0.500000000000000, 0.674926300000000, 0.999764560000000 ] mass: 180.947880 - symbol: Ta # 24 coordinates: [ 0.000000000000000, 0.325073700000000, 0.499764560000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.098109780568832, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109617456823788, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.120893027948083 ] # c*unit_cell: lattice: - [ 10.192663710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.122634560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.271775610000001 ] # c points: - symbol: K # 1 coordinates: [ 0.216360690000000, 0.833772980000000, 0.707652980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.283639310000000, 0.166227020000000, 0.207652980000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.716360690000000, 0.166227020000000, 0.207652980000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.783639310000000, 0.833772980000000, 0.707652980000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.210669490000000, 0.465676930000000, 0.873547080000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.289330510000000, 0.534323070000000, 0.373547080000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.710669490000000, 0.534323070000000, 0.373547080000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.789330510000000, 0.465676930000000, 0.873547080000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.660445960000000, 0.161333820000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.339554040000000, 0.661333820000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.500000000000000, 0.036608090000000, 0.874416230000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.000000000000000, 0.963391910000000, 0.374416230000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.500000000000000, 0.898380480000000, 0.392584210000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.101619520000000, 0.892584210000000 ] mass: 39.098300 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.500000000000000, 0.683060160000000, 0.700654330000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.000000000000000, 0.316939840000000, 0.200654330000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.296914300000000, 0.807730370000000, 0.094553400000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.203085700000000, 0.192269630000000, 0.594553400000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.796914300000000, 0.192269630000000, 0.594553400000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.703085700000000, 0.807730370000000, 0.094553400000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.000000000000000, 0.589112410000000, 0.578089990000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.500000000000000, 0.410887590000000, 0.078089990000000 ] mass: 74.921600 reduced_to: 22 - symbol: Ta # 23 coordinates: [ 0.500000000000000, 0.674926300000000, 0.999764560000000 ] mass: 180.947880 reduced_to: 23 - symbol: Ta # 24 coordinates: [ 0.000000000000000, 0.325073700000000, 0.499764560000000 ] mass: 180.947880 reduced_to: 24supercell: lattice: - [ 10.192663710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.245269120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.543551220000001 ] # c points: - symbol: K # 1 coordinates: [ 0.216360690000000, 0.416886490000000, 0.353826490000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.216360690000000, 0.916886490000000, 0.353826490000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.216360690000000, 0.416886490000000, 0.853826490000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.216360690000000, 0.916886490000000, 0.853826490000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.283639310000000, 0.083113510000000, 0.103826490000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.283639310000000, 0.583113510000000, 0.103826490000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.283639310000000, 0.083113510000000, 0.603826490000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.283639310000000, 0.583113510000000, 0.603826490000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.716360690000000, 0.083113510000000, 0.103826490000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.716360690000000, 0.583113510000000, 0.103826490000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.716360690000000, 0.083113510000000, 0.603826490000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.716360690000000, 0.583113510000000, 0.603826490000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.783639310000000, 0.416886490000000, 0.353826490000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.783639310000000, 0.916886490000000, 0.353826490000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.783639310000000, 0.416886490000000, 0.853826490000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.783639310000000, 0.916886490000000, 0.853826490000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.210669490000000, 0.232838465000000, 0.436773540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.210669490000000, 0.732838465000000, 0.436773540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.210669490000000, 0.232838465000000, 0.936773540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.210669490000000, 0.732838465000000, 0.936773540000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.289330510000000, 0.267161535000000, 0.186773540000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.289330510000000, 0.767161535000000, 0.186773540000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.289330510000000, 0.267161535000000, 0.686773540000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.289330510000000, 0.767161535000000, 0.686773540000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.710669490000000, 0.267161535000000, 0.186773540000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.710669490000000, 0.767161535000000, 0.186773540000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.710669490000000, 0.267161535000000, 0.686773540000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.710669490000000, 0.767161535000000, 0.686773540000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.789330510000000, 0.232838465000000, 0.436773540000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.789330510000000, 0.732838465000000, 0.436773540000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.789330510000000, 0.232838465000000, 0.936773540000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.789330510000000, 0.732838465000000, 0.936773540000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.000000000000000, 0.330222980000000, 0.080666910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.000000000000000, 0.830222980000000, 0.080666910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.000000000000000, 0.330222980000000, 0.580666910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.000000000000000, 0.830222980000000, 0.580666910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.500000000000000, 0.169777020000000, 0.330666910000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.500000000000000, 0.669777020000000, 0.330666910000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.500000000000000, 0.169777020000000, 0.830666910000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.500000000000000, 0.669777020000000, 0.830666910000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.500000000000000, 0.018304045000000, 0.437208115000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.500000000000000, 0.518304045000000, 0.437208115000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.500000000000000, 0.018304045000000, 0.937208115000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.500000000000000, 0.518304045000000, 0.937208115000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.000000000000000, 0.481695955000000, 0.187208115000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.000000000000000, 0.981695955000000, 0.187208115000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 47 coordinates: [ 0.000000000000000, 0.481695955000000, 0.687208115000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 48 coordinates: [ 0.000000000000000, 0.981695955000000, 0.687208115000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 49 coordinates: [ 0.500000000000000, 0.449190240000000, 0.196292105000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.500000000000000, 0.949190240000000, 0.196292105000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.500000000000000, 0.449190240000000, 0.696292105000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.500000000000000, 0.949190240000000, 0.696292105000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.000000000000000, 0.050809760000000, 0.446292105000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.000000000000000, 0.550809760000000, 0.446292105000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 55 coordinates: [ 0.000000000000000, 0.050809760000000, 0.946292105000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 56 coordinates: [ 0.000000000000000, 0.550809760000000, 0.946292105000000 ] mass: 39.098300 reduced_to: 53 - symbol: As # 57 coordinates: [ 0.500000000000000, 0.341530080000000, 0.350327165000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.500000000000000, 0.841530080000000, 0.350327165000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.500000000000000, 0.341530080000000, 0.850327165000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.500000000000000, 0.841530080000000, 0.850327165000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.000000000000000, 0.158469920000000, 0.100327165000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.000000000000000, 0.658469920000000, 0.100327165000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.000000000000000, 0.158469920000000, 0.600327165000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.000000000000000, 0.658469920000000, 0.600327165000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.296914300000000, 0.403865185000000, 0.047276700000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.296914300000000, 0.903865185000000, 0.047276700000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.296914300000000, 0.403865185000000, 0.547276700000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.296914300000000, 0.903865185000000, 0.547276700000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.203085700000000, 0.096134815000000, 0.297276700000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.203085700000000, 0.596134815000000, 0.297276700000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.203085700000000, 0.096134815000000, 0.797276700000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 72 coordinates: [ 0.203085700000000, 0.596134815000000, 0.797276700000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 73 coordinates: [ 0.796914300000000, 0.096134815000000, 0.297276700000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.796914300000000, 0.596134815000000, 0.297276700000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.796914300000000, 0.096134815000000, 0.797276700000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.796914300000000, 0.596134815000000, 0.797276700000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.703085700000000, 0.403865185000000, 0.047276700000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.703085700000000, 0.903865185000000, 0.047276700000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 79 coordinates: [ 0.703085700000000, 0.403865185000000, 0.547276700000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 80 coordinates: [ 0.703085700000000, 0.903865185000000, 0.547276700000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 81 coordinates: [ 0.000000000000000, 0.294556205000000, 0.289044995000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.000000000000000, 0.794556205000000, 0.289044995000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.000000000000000, 0.294556205000000, 0.789044995000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.000000000000000, 0.794556205000000, 0.789044995000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.500000000000000, 0.205443795000000, 0.039044995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.500000000000000, 0.705443795000000, 0.039044995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.500000000000000, 0.205443795000000, 0.539044995000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.500000000000000, 0.705443795000000, 0.539044995000000 ] mass: 74.921600 reduced_to: 85 - symbol: Ta # 89 coordinates: [ 0.500000000000000, 0.337463150000000, 0.499882280000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 90 coordinates: [ 0.500000000000000, 0.837463150000000, 0.499882280000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 91 coordinates: [ 0.500000000000000, 0.337463150000000, 0.999882280000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 92 coordinates: [ 0.500000000000000, 0.837463150000000, 0.999882280000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 93 coordinates: [ 0.000000000000000, 0.162536850000000, 0.249882280000000 ] mass: 180.947880 reduced_to: 93 - symbol: Ta # 94 coordinates: [ 0.000000000000000, 0.662536850000000, 0.249882280000000 ] mass: 180.947880 reduced_to: 93 - symbol: Ta # 95 coordinates: [ 0.000000000000000, 0.162536850000000, 0.749882280000000 ] mass: 180.947880 reduced_to: 93 - symbol: Ta # 96 coordinates: [ 0.000000000000000, 0.662536850000000, 0.749882280000000 ] mass: 180.947880 reduced_to: 93born_effective_charge:- # 1 (K) - [ 0.952571330000000, -0.159392660000000, 0.194536760000000 ] - [ 0.092272830000000, 1.145595350000000, -0.054985870000000 ] - [ 0.289648880000000, -0.138299750000000, 0.954933910000000 ]- # 2 (K) - [ 0.952571330000000, -0.159392660000000, -0.194536760000000 ] - [ 0.092272830000000, 1.145595350000000, 0.054985870000000 ] - [ -0.289648880000000, 0.138299750000000, 0.954933910000000 ]- # 3 (K) - [ 0.952571330000000, 0.159392660000000, 0.194536760000000 ] - [ -0.092272830000000, 1.145595350000000, 0.054985870000000 ] - [ 0.289648880000000, 0.138299750000000, 0.954933910000000 ]- # 4 (K) - [ 0.952571330000000, 0.159392660000000, -0.194536760000000 ] - [ -0.092272830000000, 1.145595350000000, -0.054985870000000 ] - [ -0.289648880000000, -0.138299750000000, 0.954933910000000 ]- # 5 (K) - [ 1.115109560000000, 0.334320800000000, 0.192527670000000 ] - [ 0.443331540000000, 0.707654430000000, 0.148831370000000 ] - [ 0.116151470000000, 0.066084530000000, 1.157420230000000 ]- # 6 (K) - [ 1.115109560000000, 0.334320800000000, -0.192527670000000 ] - [ 0.443331540000000, 0.707654430000000, -0.148831370000000 ] - [ -0.116151470000000, -0.066084530000000, 1.157420230000000 ]- # 7 (K) - [ 1.115109560000000, -0.334320800000000, 0.192527670000000 ] - [ -0.443331540000000, 0.707654430000000, -0.148831370000000 ] - [ 0.116151470000000, -0.066084530000000, 1.157420230000000 ]- # 8 (K) - [ 1.115109560000000, -0.334320800000000, -0.192527670000000 ] - [ -0.443331540000000, 0.707654430000000, 0.148831370000000 ] - [ -0.116151470000000, 0.066084530000000, 1.157420230000000 ]- # 9 (K) - [ 1.199257980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.849340310000000, -0.106019880000000 ] - [ 0.000000000000000, -0.302376050000000, 1.050433150000000 ]- # 10 (K) - [ 1.199257980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.849340310000000, 0.106019880000000 ] - [ 0.000000000000000, 0.302376050000000, 1.050433150000000 ]- # 11 (K) - [ 1.110740520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.723921720000000, -0.170826260000000 ] - [ 0.000000000000000, -0.222743400000000, 0.870001110000000 ]- # 12 (K) - [ 1.110740520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.723921720000000, 0.170826260000000 ] - [ 0.000000000000000, 0.222743400000000, 0.870001110000000 ]- # 13 (K) - [ 1.000319000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.150602370000000, 0.144551980000000 ] - [ 0.000000000000000, -0.077169990000000, 1.383913080000000 ]- # 14 (K) - [ 1.000319000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.150602370000000, -0.144551980000000 ] - [ 0.000000000000000, 0.077169990000000, 1.383913080000000 ]- # 15 (As) - [ -1.286763260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.182991470000000, -0.010504120000000 ] - [ 0.000000000000000, 0.208193180000000, -4.146659740000000 ]- # 16 (As) - [ -1.286763260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.182991470000000, 0.010504120000000 ] - [ 0.000000000000000, -0.208193180000000, -4.146659740000000 ]- # 17 (As) - [ -3.450400510000000, 1.280658820000000, 0.836768080000000 ] - [ 0.939507470000000, -2.114602830000000, -0.421074690000000 ] - [ 0.781005800000000, -0.426113610000000, -1.605678260000000 ]- # 18 (As) - [ -3.450400510000000, 1.280658820000000, -0.836768080000000 ] - [ 0.939507470000000, -2.114602830000000, 0.421074690000000 ] - [ -0.781005800000000, 0.426113610000000, -1.605678260000000 ]- # 19 (As) - [ -3.450400510000000, -1.280658820000000, 0.836768080000000 ] - 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