# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eecd41c1-6c08-47f5-a1fb-57997b2deff1/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 LiNb(OF)2 / P2_1/c (14) / materials id 769319](https://mdr.nims.go.jp/datasets/4c2433f9-9957-4f4e-955b-3ea40af7a98e) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.487625390000000, 0.000000000000000, -0.022587050000000 ] # a - [ 0.000000000000000, 5.047589830000000, 0.000000000000000 ] # b - [ -1.565299110000000, 0.000000000000000, 7.255496950000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.351256470000000, 0.739621410000000, 0.166999960000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.351256470000000, 0.760378590000000, 0.666999960000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.648743530000000, 0.239621410000000, 0.333000040000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.648743530000000, 0.260378590000000, 0.833000040000000 ] mass: 6.941000 - symbol: Nb # 5 coordinates: [ 0.168017910000000, 0.233376340000000, 0.337849670000000 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.168017910000000, 0.266623660000000, 0.837849670000000 ] mass: 92.906380 - symbol: Nb # 7 coordinates: [ 0.831982090000000, 0.733376340000000, 0.162150330000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.831982090000000, 0.766623660000000, 0.662150330000000 ] mass: 92.906380 - symbol: O # 9 coordinates: [ 0.057805690000000, 0.924720230000000, 0.197501430000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.057805690000000, 0.575279770000000, 0.697501430000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.195193310000000, 0.396504850000000, 0.073350090000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.195193310000000, 0.103495150000000, 0.573350090000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.804806690000000, 0.896504850000000, 0.426649910000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.804806690000000, 0.603495150000000, 0.926649910000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.942194310000000, 0.424720230000000, 0.302498570000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.942194310000000, 0.075279770000000, 0.802498570000000 ] mass: 15.999400 - symbol: F # 17 coordinates: [ 0.310899200000000, 0.567574450000000, 0.418397970000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.411706100000000, 0.077910470000000, 0.307132450000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.310899200000000, 0.932425550000000, 0.918397970000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.411706100000000, 0.422089530000000, 0.807132450000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.588293900000000, 0.577910470000000, 0.192867550000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.689100800000000, 0.067574450000000, 0.081602030000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.588293900000000, 0.922089530000000, 0.692867550000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.689100800000000, 0.432425550000000, 0.581602030000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.133640662926944, 0.000000000000000, 0.028831603428536 ] # a* - [ 0.000000000000000, 0.198114354311551, 0.000000000000000 ] # b* - [ 0.000416036056023, 0.000000000000000, 0.137916289919772 ] # c*unit_cell: lattice: - [ 7.487625390000000, 0.000000000000000, -0.022587050000000 ] # a - [ 0.000000000000000, 5.047589830000000, 0.000000000000000 ] # b - [ -1.565299110000000, 0.000000000000000, 7.255496950000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.351256470000000, 0.739621410000000, 0.166999960000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.351256470000000, 0.760378590000000, 0.666999960000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.648743530000000, 0.239621410000000, 0.333000040000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.648743530000000, 0.260378590000000, 0.833000040000000 ] mass: 6.941000 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.168017910000000, 0.233376340000000, 0.337849670000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.168017910000000, 0.266623660000000, 0.837849670000000 ] mass: 92.906380 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.831982090000000, 0.733376340000000, 0.162150330000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.831982090000000, 0.766623660000000, 0.662150330000000 ] mass: 92.906380 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.057805690000000, 0.924720230000000, 0.197501430000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.057805690000000, 0.575279770000000, 0.697501430000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.195193310000000, 0.396504850000000, 0.073350090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.195193310000000, 0.103495150000000, 0.573350090000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.804806690000000, 0.896504850000000, 0.426649910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.804806690000000, 0.603495150000000, 0.926649910000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.942194310000000, 0.424720230000000, 0.302498570000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.942194310000000, 0.075279770000000, 0.802498570000000 ] mass: 15.999400 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.310899200000000, 0.567574450000000, 0.418397970000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.411706100000000, 0.077910470000000, 0.307132450000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.310899200000000, 0.932425550000000, 0.918397970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.411706100000000, 0.422089530000000, 0.807132450000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.588293900000000, 0.577910470000000, 0.192867550000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.689100800000000, 0.067574450000000, 0.081602030000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.588293900000000, 0.922089530000000, 0.692867550000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.689100800000000, 0.432425550000000, 0.581602030000000 ] mass: 18.998403 reduced_to: 24supercell: lattice: - [ 7.487625390000000, 0.000000000000000, -0.022587050000000 ] # a - [ 0.000000000000000, 10.095179659999999, 0.000000000000000 ] # b - [ -3.130598220000000, 0.000000000000000, 14.510993900000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.351256470000000, 0.369810705000000, 0.083499980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.351256470000000, 0.869810705000000, 0.083499980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.351256470000000, 0.369810705000000, 0.583499980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.351256470000000, 0.869810705000000, 0.583499980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.351256470000000, 0.380189295000000, 0.333499980000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.351256470000000, 0.880189295000000, 0.333499980000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.351256470000000, 0.380189295000000, 0.833499980000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.351256470000000, 0.880189295000000, 0.833499980000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.648743530000000, 0.119810705000000, 0.166500020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.648743530000000, 0.619810705000000, 0.166500020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.648743530000000, 0.119810705000000, 0.666500020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.648743530000000, 0.619810705000000, 0.666500020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.648743530000000, 0.130189295000000, 0.416500020000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.648743530000000, 0.630189295000000, 0.416500020000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.648743530000000, 0.130189295000000, 0.916500020000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.648743530000000, 0.630189295000000, 0.916500020000000 ] mass: 6.941000 reduced_to: 13 - symbol: Nb # 17 coordinates: [ 0.168017910000000, 0.116688170000000, 0.168924835000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 18 coordinates: [ 0.168017910000000, 0.616688170000000, 0.168924835000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 19 coordinates: [ 0.168017910000000, 0.116688170000000, 0.668924835000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 20 coordinates: [ 0.168017910000000, 0.616688170000000, 0.668924835000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 21 coordinates: [ 0.168017910000000, 0.133311830000000, 0.418924835000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 22 coordinates: [ 0.168017910000000, 0.633311830000000, 0.418924835000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 23 coordinates: [ 0.168017910000000, 0.133311830000000, 0.918924835000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 24 coordinates: [ 0.168017910000000, 0.633311830000000, 0.918924835000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 25 coordinates: [ 0.831982090000000, 0.366688170000000, 0.081075165000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.831982090000000, 0.866688170000000, 0.081075165000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.831982090000000, 0.366688170000000, 0.581075165000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 28 coordinates: [ 0.831982090000000, 0.866688170000000, 0.581075165000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 29 coordinates: [ 0.831982090000000, 0.383311830000000, 0.331075165000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 30 coordinates: [ 0.831982090000000, 0.883311830000000, 0.331075165000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 31 coordinates: [ 0.831982090000000, 0.383311830000000, 0.831075165000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 32 coordinates: [ 0.831982090000000, 0.883311830000000, 0.831075165000000 ] mass: 92.906380 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.057805690000000, 0.462360115000000, 0.098750715000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.057805690000000, 0.962360115000000, 0.098750715000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.057805690000000, 0.462360115000000, 0.598750715000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.057805690000000, 0.962360115000000, 0.598750715000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.057805690000000, 0.287639885000000, 0.348750715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.057805690000000, 0.787639885000000, 0.348750715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.057805690000000, 0.287639885000000, 0.848750715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.057805690000000, 0.787639885000000, 0.848750715000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.195193310000000, 0.198252425000000, 0.036675045000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.195193310000000, 0.698252425000000, 0.036675045000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.195193310000000, 0.198252425000000, 0.536675045000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.195193310000000, 0.698252425000000, 0.536675045000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.195193310000000, 0.051747575000000, 0.286675045000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.195193310000000, 0.551747575000000, 0.286675045000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.195193310000000, 0.051747575000000, 0.786675045000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.195193310000000, 0.551747575000000, 0.786675045000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.804806690000000, 0.448252425000000, 0.213324955000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.804806690000000, 0.948252425000000, 0.213324955000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.804806690000000, 0.448252425000000, 0.713324955000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.804806690000000, 0.948252425000000, 0.713324955000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.804806690000000, 0.301747575000000, 0.463324955000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.804806690000000, 0.801747575000000, 0.463324955000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.804806690000000, 0.301747575000000, 0.963324955000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.804806690000000, 0.801747575000000, 0.963324955000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.942194310000000, 0.212360115000000, 0.151249285000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.942194310000000, 0.712360115000000, 0.151249285000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.942194310000000, 0.212360115000000, 0.651249285000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.942194310000000, 0.712360115000000, 0.651249285000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.942194310000000, 0.037639885000000, 0.401249285000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.942194310000000, 0.537639885000000, 0.401249285000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.942194310000000, 0.037639885000000, 0.901249285000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.942194310000000, 0.537639885000000, 0.901249285000000 ] mass: 15.999400 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.310899200000000, 0.283787225000000, 0.209198985000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.310899200000000, 0.783787225000000, 0.209198985000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.310899200000000, 0.283787225000000, 0.709198985000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.310899200000000, 0.783787225000000, 0.709198985000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.411706100000000, 0.038955235000000, 0.153566225000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.411706100000000, 0.538955235000000, 0.153566225000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.411706100000000, 0.038955235000000, 0.653566225000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.411706100000000, 0.538955235000000, 0.653566225000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.310899200000000, 0.466212775000000, 0.459198985000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.310899200000000, 0.966212775000000, 0.459198985000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.310899200000000, 0.466212775000000, 0.959198985000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.310899200000000, 0.966212775000000, 0.959198985000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.411706100000000, 0.211044765000000, 0.403566225000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.411706100000000, 0.711044765000000, 0.403566225000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.411706100000000, 0.211044765000000, 0.903566225000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.411706100000000, 0.711044765000000, 0.903566225000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.588293900000000, 0.288955235000000, 0.096433775000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.588293900000000, 0.788955235000000, 0.096433775000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.588293900000000, 0.288955235000000, 0.596433775000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.588293900000000, 0.788955235000000, 0.596433775000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.689100800000000, 0.033787225000000, 0.040801015000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.689100800000000, 0.533787225000000, 0.040801015000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.689100800000000, 0.033787225000000, 0.540801015000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.689100800000000, 0.533787225000000, 0.540801015000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.588293900000000, 0.461044765000000, 0.346433775000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.588293900000000, 0.961044765000000, 0.346433775000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.588293900000000, 0.461044765000000, 0.846433775000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.588293900000000, 0.961044765000000, 0.846433775000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.689100800000000, 0.216212775000000, 0.290801015000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.689100800000000, 0.716212775000000, 0.290801015000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.689100800000000, 0.216212775000000, 0.790801015000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.689100800000000, 0.716212775000000, 0.790801015000000 ] mass: 18.998403 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.424604970000000, -0.176934420000000, 0.006839210000000 ] - [ 0.111166500000000, 1.277715310000000, -0.121723950000000 ] - [ 0.153302490000000, 0.138388400000000, 1.135961670000000 ]- # 2 (Li) - [ 1.424604970000000, 0.176934420000000, 0.006839210000000 ] - [ -0.111166500000000, 1.277715310000000, 0.121723950000000 ] - [ 0.153302490000000, -0.138388400000000, 1.135961670000000 ]- # 3 (Li) - [ 1.424604970000000, 0.176934420000000, 0.006839210000000 ] - [ -0.111166500000000, 1.277715310000000, 0.121723950000000 ] - [ 0.153302490000000, -0.138388400000000, 1.135961670000000 ]- # 4 (Li) - [ 1.424604970000000, -0.176934420000000, 0.006839210000000 ] - [ 0.111166500000000, 1.277715310000000, -0.121723950000000 ] - [ 0.153302490000000, 0.138388400000000, 1.135961670000000 ]- # 5 (Nb) - [ 4.596953310000000, 0.394421660000000, 0.051253610000000 ] - [ -0.910808670000000, 6.391505630000000, 0.924510630000000 ] - [ 0.075071160000000, -0.985824380000000, 7.273910010000000 ]- # 6 (Nb) - [ 4.596953310000000, -0.394421660000000, 0.051253610000000 ] - [ 0.910808670000000, 6.391505630000000, -0.924510630000000 ] - [ 0.075071160000000, 0.985824380000000, 7.273910010000000 ]- # 7 (Nb) - [ 4.596953310000000, -0.394421660000000, 0.051253610000000 ] - [ 0.910808670000000, 6.391505630000000, -0.924510630000000 ] - [ 0.075071160000000, 0.985824380000000, 7.273910010000000 ]- # 8 (Nb) - [ 4.596953310000000, 0.394421660000000, 0.051253610000000 ] - [ -0.910808670000000, 6.391505630000000, 0.924510630000000 ] - [ 0.075071160000000, -0.985824380000000, 7.273910010000000 ]- # 9 (O) - [ -1.867403280000000, -1.087440190000000, -0.475430660000000 ] - [ -2.223622650000000, -3.643465830000000, -1.382217480000000 ] - [ -0.463375680000000, -0.959806250000000, -1.532170980000000 ]- # 10 (O) - [ -1.867403280000000, 1.087440190000000, -0.475430660000000 ] - [ 2.223622650000000, -3.643465830000000, 1.382217480000000 ] - [ -0.463375680000000, 0.959806250000000, -1.532170980000000 ]- # 11 (O) - [ -0.909435440000000, -0.135026090000000, 0.457288040000000 ] - [ -0.124491090000000, -1.329954160000000, -0.194479740000000 ] - [ 0.615493040000000, -0.429664390000000, -4.912426700000000 ]- # 12 (O) - [ -0.909435440000000, 0.135026090000000, 0.457288040000000 ] - [ 0.124491090000000, -1.329954160000000, 0.194479740000000 ] - [ 0.615493040000000, 0.429664390000000, -4.912426700000000 ]- # 13 (O) - [ -0.909435440000000, 0.135026090000000, 0.457288040000000 ] - [ 0.124491090000000, -1.329954160000000, 0.194479740000000 ] - [ 0.615493040000000, 0.429664390000000, -4.912426700000000 ]- # 14 (O) - [ -0.909435440000000, -0.135026090000000, 0.457288040000000 ] - [ -0.124491090000000, -1.329954160000000, -0.194479740000000 ] - [ 0.615493040000000, -0.429664390000000, -4.912426700000000 ]- # 15 (O) - [ -1.867403280000000, 1.087440190000000, -0.475430660000000 ] - [ 2.223622650000000, -3.643465830000000, 1.382217480000000 ] - [ -0.463375680000000, 0.959806250000000, -1.532170980000000 ]- # 16 (O) - [ -1.867403280000000, -1.087440190000000, -0.475430660000000 ] - [ -2.223622650000000, -3.643465830000000, -1.382217480000000 ] - [ -0.463375680000000, -0.959806250000000, -1.532170980000000 ]- # 17 (F) - [ -1.082094600000000, -0.583747850000000, -0.126827590000000 ] - [ -0.480092180000000, -1.660683060000000, -0.352995300000000 ] - [ -0.183104380000000, -0.380997930000000, -1.117688150000000 ]- # 18 (F) - [ -2.162624960000000, 0.360409040000000, 0.086877380000000 ] - [ 0.448818500000000, -1.035117890000000, -0.156635420000000 ] - [ -0.197386630000000, 0.041342720000000, -0.847585850000000 ]- # 19 (F) - [ -1.082094600000000, 0.583747850000000, -0.126827590000000 ] - [ 0.480092180000000, -1.660683060000000, 0.352995300000000 ] - [ -0.183104380000000, 0.380997930000000, -1.117688150000000 ]- # 20 (F) - [ -2.162624960000000, -0.360409040000000, 0.086877380000000 ] - [ -0.448818500000000, -1.035117890000000, 0.156635420000000 ] - [ -0.197386630000000, -0.041342720000000, -0.847585850000000 ]- # 21 (F) - [ -2.162624960000000, -0.360409040000000, 0.086877380000000 ] - [ -0.448818500000000, -1.035117890000000, 0.156635420000000 ] - [ -0.197386630000000, -0.041342720000000, -0.847585850000000 ]- # 22 (F) - [ -1.082094600000000, 0.583747850000000, -0.126827590000000 ] - [ 0.480092180000000, -1.660683060000000, 0.352995300000000 ] - [ -0.183104380000000, 0.380997930000000, -1.117688150000000 ]- # 23 (F) - [ -2.162624960000000, 0.360409040000000, 0.086877380000000 ] - [ 0.448818500000000, -1.035117890000000, -0.156635420000000 ] - [ -0.197386630000000, 0.041342720000000, -0.847585850000000 ]- # 24 (F) - 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