# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8eaaadb4-1378-405f-9cc6-83baa8c924d6/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 LiAuF4 / P2/c (13) / materials id 554442](https://mdr.nims.go.jp/datasets/e876f4a3-ce2f-45c0-8fd3-3c830e5d209f) ## 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: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.864653380000000, 0.000000000000000, -0.007702150000000 ] # a - [ 0.000000000000000, 6.413972990000000, 0.000000000000000 ] # b - [ -0.512735570000000, 0.000000000000000, 9.921760460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.593104110000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.093188480000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.406895890000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.906811520000000, 0.250000000000000 ] mass: 6.941000 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: F # 9 coordinates: [ 0.703541630000000, 0.091457240000000, 0.376217610000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.296458370000000, 0.908542760000000, 0.623782390000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.203551720000000, 0.408472480000000, 0.376232490000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.703541630000000, 0.908542760000000, 0.876217610000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.321185210000000, 0.349153760000000, 0.640031750000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.178796340000000, 0.849090610000000, 0.359987170000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.821203660000000, 0.150909390000000, 0.640012830000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.178796340000000, 0.150909390000000, 0.859987170000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.321185210000000, 0.650846240000000, 0.140031750000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.821203660000000, 0.849090610000000, 0.140012830000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.296458370000000, 0.091457240000000, 0.123782390000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.796448280000000, 0.408472480000000, 0.123767510000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.678814790000000, 0.349153760000000, 0.859968250000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.678814790000000, 0.650846240000000, 0.359968250000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.796448280000000, 0.591527520000000, 0.623767510000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.203551720000000, 0.591527520000000, 0.876232490000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.205581312700786, 0.000000000000000, 0.010624006896150 ] # a* - [ 0.000000000000000, 0.155909605724735, 0.000000000000000 ] # b* - [ 0.000159590439016, 0.000000000000000, 0.100796812392981 ] # c*unit_cell: lattice: - [ 4.864653380000000, 0.000000000000000, -0.007702150000000 ] # a - [ 0.000000000000000, 6.413972990000000, 0.000000000000000 ] # b - [ -0.512735570000000, 0.000000000000000, 9.921760460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.593104110000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.093188480000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.406895890000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.906811520000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.703541630000000, 0.091457240000000, 0.376217610000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.296458370000000, 0.908542760000000, 0.623782390000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.203551720000000, 0.408472480000000, 0.376232490000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.703541630000000, 0.908542760000000, 0.876217610000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.321185210000000, 0.349153760000000, 0.640031750000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.178796340000000, 0.849090610000000, 0.359987170000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.821203660000000, 0.150909390000000, 0.640012830000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.178796340000000, 0.150909390000000, 0.859987170000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.321185210000000, 0.650846240000000, 0.140031750000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.821203660000000, 0.849090610000000, 0.140012830000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.296458370000000, 0.091457240000000, 0.123782390000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.796448280000000, 0.408472480000000, 0.123767510000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.678814790000000, 0.349153760000000, 0.859968250000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.678814790000000, 0.650846240000000, 0.359968250000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.796448280000000, 0.591527520000000, 0.623767510000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.203551720000000, 0.591527520000000, 0.876232490000000 ] mass: 18.998403 reduced_to: 24supercell: lattice: - [ 14.593960140000000, 0.000000000000000, -0.023106450000000 ] # a - [ 0.000000000000000, 12.827945980000001, 0.000000000000000 ] # b - [ -0.512735570000000, 0.000000000000000, 9.921760460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.296552055000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.296552055000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.296552055000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.796552055000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.796552055000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.796552055000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.046594240000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.046594240000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.046594240000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.546594240000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.546594240000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.546594240000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.203447945000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.203447945000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.203447945000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.703447945000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.703447945000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.703447945000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.166666666666667, 0.453405760000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.453405760000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.833333333333333, 0.453405760000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.166666666666667, 0.953405760000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.953405760000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.833333333333333, 0.953405760000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Au # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 26 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 27 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 29 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 30 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 32 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 33 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 35 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 36 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 37 coordinates: [ 0.166666666666667, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 39 coordinates: [ 0.833333333333333, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 40 coordinates: [ 0.166666666666667, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 41 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 42 coordinates: [ 0.833333333333333, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 43 coordinates: [ 0.166666666666667, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 44 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 45 coordinates: [ 0.833333333333333, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 46 coordinates: [ 0.166666666666667, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 43 - symbol: Au # 48 coordinates: [ 0.833333333333333, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 43 - symbol: F # 49 coordinates: [ 0.234513876666667, 0.045728620000000, 0.376217610000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.567847210000000, 0.045728620000000, 0.376217610000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.901180543333333, 0.045728620000000, 0.376217610000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.234513876666667, 0.545728620000000, 0.376217610000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.567847210000000, 0.545728620000000, 0.376217610000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.901180543333333, 0.545728620000000, 0.376217610000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.098819456666667, 0.454271380000000, 0.623782390000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.432152790000000, 0.454271380000000, 0.623782390000000 ] mass: 18.998403 reduced_to: 55 - 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symbol: F # 102 coordinates: [ 0.773728403333333, 0.825423120000000, 0.140031750000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.273734553333333, 0.424545305000000, 0.140012830000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 104 coordinates: [ 0.607067886666667, 0.424545305000000, 0.140012830000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 105 coordinates: [ 0.940401220000000, 0.424545305000000, 0.140012830000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 106 coordinates: [ 0.273734553333333, 0.924545305000000, 0.140012830000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 107 coordinates: [ 0.607067886666667, 0.924545305000000, 0.140012830000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 108 coordinates: [ 0.940401220000000, 0.924545305000000, 0.140012830000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 109 coordinates: [ 0.098819456666667, 0.045728620000000, 0.123782390000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.432152790000000, 0.045728620000000, 0.123782390000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.765486123333333, 0.045728620000000, 0.123782390000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.098819456666667, 0.545728620000000, 0.123782390000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 113 coordinates: [ 0.432152790000000, 0.545728620000000, 0.123782390000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 114 coordinates: [ 0.765486123333333, 0.545728620000000, 0.123782390000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 115 coordinates: [ 0.265482760000000, 0.204236240000000, 0.123767510000000 ] mass: 18.998403 reduced_to: 115 - symbol: F # 116 coordinates: [ 0.598816093333333, 0.204236240000000, 0.123767510000000 ] mass: 18.998403 reduced_to: 115 - symbol: F # 117 coordinates: [ 0.932149426666667, 0.204236240000000, 0.123767510000000 ] mass: 18.998403 reduced_to: 115 - symbol: F # 118 coordinates: [ 0.265482760000000, 0.704236240000000, 0.123767510000000 ] mass: 18.998403 reduced_to: 115 - symbol: F # 119 coordinates: [ 0.598816093333333, 0.704236240000000, 0.123767510000000 ] mass: 18.998403 reduced_to: 115 - symbol: F # 120 coordinates: [ 0.932149426666667, 0.704236240000000, 0.123767510000000 ] mass: 18.998403 reduced_to: 115 - symbol: F # 121 coordinates: [ 0.226271596666667, 0.174576880000000, 0.859968250000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.559604930000000, 0.174576880000000, 0.859968250000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.892938263333333, 0.174576880000000, 0.859968250000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.226271596666667, 0.674576880000000, 0.859968250000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.559604930000000, 0.674576880000000, 0.859968250000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.892938263333333, 0.674576880000000, 0.859968250000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.226271596666667, 0.325423120000000, 0.359968250000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 128 coordinates: [ 0.559604930000000, 0.325423120000000, 0.359968250000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 129 coordinates: [ 0.892938263333333, 0.325423120000000, 0.359968250000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 130 coordinates: [ 0.226271596666667, 0.825423120000000, 0.359968250000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 131 coordinates: [ 0.559604930000000, 0.825423120000000, 0.359968250000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 132 coordinates: [ 0.892938263333333, 0.825423120000000, 0.359968250000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 133 coordinates: [ 0.265482760000000, 0.295763760000000, 0.623767510000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 134 coordinates: [ 0.598816093333333, 0.295763760000000, 0.623767510000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 135 coordinates: [ 0.932149426666667, 0.295763760000000, 0.623767510000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 136 coordinates: [ 0.265482760000000, 0.795763760000000, 0.623767510000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 137 coordinates: [ 0.598816093333333, 0.795763760000000, 0.623767510000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 138 coordinates: [ 0.932149426666667, 0.795763760000000, 0.623767510000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 139 coordinates: [ 0.067850573333333, 0.295763760000000, 0.876232490000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 140 coordinates: [ 0.401183906666667, 0.295763760000000, 0.876232490000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 141 coordinates: [ 0.734517240000000, 0.295763760000000, 0.876232490000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 142 coordinates: [ 0.067850573333333, 0.795763760000000, 0.876232490000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 143 coordinates: [ 0.401183906666667, 0.795763760000000, 0.876232490000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 144 coordinates: [ 0.734517240000000, 0.795763760000000, 0.876232490000000 ] mass: 18.998403 reduced_to: 139born_effective_charge:- # 1 (Li) - [ 1.273716770000000, 0.000000000000000, 0.026833100000000 ] - [ 0.000000000000000, 1.007697080000000, 0.000000000000000 ] - [ -0.007565820000000, 0.000000000000000, 1.514293330000000 ]- # 2 (Li) - [ 1.273649550000000, 0.000000000000000, 0.026846610000000 ] - [ 0.000000000000000, 1.007754290000000, 0.000000000000000 ] - [ -0.007439390000000, 0.000000000000000, 1.514289050000000 ]- # 3 (Li) - [ 1.273716770000000, 0.000000000000000, 0.026833100000000 ] - [ 0.000000000000000, 1.007697080000000, 0.000000000000000 ] - [ -0.007565820000000, 0.000000000000000, 1.514293330000000 ]- # 4 (Li) - [ 1.273649550000000, 0.000000000000000, 0.026846610000000 ] - [ 0.000000000000000, 1.007754290000000, 0.000000000000000 ] - [ -0.007439390000000, 0.000000000000000, 1.514289050000000 ]- # 5 (Au) - [ 2.346081440000000, -0.577210700000000, 0.170303960000000 ] - [ -0.734761770000000, 1.805693270000000, 0.400119050000000 ] - [ 0.099103350000000, 0.347797920000000, 2.243705980000000 ]- # 6 (Au) - [ 2.346081440000000, 0.577210700000000, 0.170303960000000 ] - [ 0.734761770000000, 1.805693270000000, -0.400119050000000 ] - [ 0.099103350000000, -0.347797920000000, 2.243705980000000 ]- # 7 (Au) - [ 2.346149950000000, -0.577348870000000, 0.170178810000000 ] - [ -0.734899060000000, 1.805479070000000, 0.399937580000000 ] - [ 0.098823010000000, 0.347492950000000, 2.243794940000000 ]- # 8 (Au) - [ 2.346149950000000, 0.577348870000000, 0.170178810000000 ] - [ 0.734899060000000, 1.805479070000001, -0.399937580000000 ] - [ 0.098823010000000, -0.347492950000000, 2.243794940000000 ]- # 9 (F) - [ -1.004271990000000, 0.132095360000000, -0.519605890000000 ] - [ 0.208141580000000, -0.604771630000000, 0.103610220000000 ] - [ -0.466295180000000, 0.038062850000000, -0.835087670000000 ]- # 10 (F) - [ -1.004271990000000, 0.132095360000000, -0.519605890000000 ] - [ 0.208141580000000, -0.604771630000000, 0.103610220000000 ] - [ -0.466295180000000, 0.038062850000000, -0.835087670000000 ]- # 11 (F) - [ -1.004265540000000, -0.132346840000000, -0.519517070000000 ] - [ -0.208351560000000, -0.604957780000000, -0.103693900000000 ] - [ -0.466201190000000, -0.038163100000000, -0.834966390000000 ]- # 12 (F) - [ -1.004271990000000, -0.132095360000000, -0.519605890000000 ] - [ -0.208141580000000, -0.604771630000000, -0.103610220000000 ] - [ -0.466295180000000, -0.038062850000000, -0.835087670000000 ]- # 13 (F) - [ -0.805626790000000, -0.259051640000000, 0.421081240000000 ] - [ -0.299441350000000, -0.801634670000000, 0.428742820000000 ] - [ 0.420557390000000, 0.372376530000000, -1.044084810000000 ]- # 14 (F) - [ -0.805634540000000, 0.259231570000000, 0.420960490000000 ] - [ 0.299570050000000, -0.801947770000000, -0.428756450000000 ] - [ 0.420478410000000, -0.372474970000000, -1.043902780000000 ]- # 15 (F) - [ -0.805634540000000, 0.259231570000000, 0.420960490000000 ] - [ 0.299570050000000, -0.801947770000000, -0.428756450000000 ] - [ 0.420478410000000, -0.372474970000000, -1.043902780000000 ]- # 16 (F) - [ -0.805634540000000, -0.259231570000000, 0.420960490000000 ] - [ -0.299570050000000, -0.801947770000000, 0.428756450000000 ] - [ 0.420478410000000, 0.372474970000000, -1.043902780000000 ]- # 17 (F) - [ -0.805626790000000, 0.259051640000000, 0.421081240000000 ] - [ 0.299441350000000, -0.801634670000000, -0.428742820000000 ] - [ 0.420557390000000, -0.372376530000000, -1.044084810000000 ]- # 18 (F) - [ -0.805634540000000, -0.259231570000000, 0.420960490000000 ] - [ -0.299570050000000, -0.801947770000000, 0.428756450000000 ] - [ 0.420478410000000, 0.372474970000000, -1.043902780000000 ]- # 19 (F) - [ -1.004271990000000, -0.132095360000000, -0.519605890000000 ] - [ -0.208141580000000, -0.604771630000000, -0.103610220000000 ] - [ -0.466295180000000, -0.038062850000000, -0.835087670000000 ]- # 20 (F) - [ -1.004265540000000, 0.132346840000000, -0.519517070000000 ] - [ 0.208351560000000, -0.604957780000000, 0.103693900000000 ] - [ -0.466201190000000, 0.038163100000000, -0.834966390000000 ]- # 21 (F) - [ -0.805626790000000, 0.259051640000000, 0.421081240000000 ] - [ 0.299441350000000, -0.801634670000000, -0.428742820000000 ] - [ 0.420557390000000, -0.372376530000000, -1.044084810000000 ]- # 22 (F) - 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