# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15eb53d7-902e-4444-86b8-04139e850976/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 Sr2Li3NbN4 / Pnnm (58) / materials id 541568](https://mdr.nims.go.jp/datasets/b355dd32-a245-4cd8-9c9b-b654497a1544) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.655293920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.914191810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.966007170000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.019107260000000, 0.364961180000000, 0.239105730000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.980892740000000, 0.635038820000000, 0.239105730000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.519107260000000, 0.135038820000000, 0.260894270000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.480892740000000, 0.864961180000000, 0.260894270000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.980892740000000, 0.635038820000000, 0.760894270000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.019107260000000, 0.364961180000000, 0.760894270000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.480892740000000, 0.864961180000000, 0.739105730000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.519107260000000, 0.135038820000000, 0.739105730000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.204533750000000, 0.421067260000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.795466250000000, 0.578932740000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.704533750000000, 0.078932740000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.295466250000000, 0.921067260000000, 0.500000000000000 ] mass: 6.941000 - symbol: N # 13 coordinates: [ 0.302019440000000, 0.017667700000000, 0.236390830000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.697980560000000, 0.982332300000000, 0.236390830000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.802019440000000, 0.482332300000000, 0.263609170000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.197980560000000, 0.517667700000000, 0.263609170000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.697980560000000, 0.982332300000000, 0.763609170000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.302019440000000, 0.017667700000000, 0.763609170000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.197980560000000, 0.517667700000000, 0.736390830000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.802019440000000, 0.482332300000000, 0.736390830000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.071566430000000, 0.220684840000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.928433570000000, 0.779315160000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.571566430000000, 0.279315160000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.428433570000000, 0.720684840000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.454935630000000, 0.283921480000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.545064370000000, 0.716078520000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.954935630000000, 0.216078520000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.045064370000000, 0.783921480000000, 0.500000000000000 ] mass: 14.006700 - symbol: Sr # 29 coordinates: [ 0.240701290000000, 0.752189790000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 30 coordinates: [ 0.759298710000000, 0.247810210000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 31 coordinates: [ 0.740701290000000, 0.747810210000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 32 coordinates: [ 0.259298710000000, 0.252189790000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.259883180000000 ] mass: 87.620000 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.240116820000000 ] mass: 87.620000 - symbol: Sr # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740116820000000 ] mass: 87.620000 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.759883180000000 ] mass: 87.620000 - symbol: Nb # 37 coordinates: [ 0.285837370000000, 0.136799240000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 38 coordinates: [ 0.714162630000000, 0.863200760000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 39 coordinates: [ 0.785837370000000, 0.363200760000000, 0.500000000000000 ] mass: 92.906380 - symbol: Nb # 40 coordinates: [ 0.214162630000000, 0.636799240000000, 0.500000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.115536226642665, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112180668905755, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143554259362039 ] # c*unit_cell: lattice: - [ 8.655293920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.914191810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.966007170000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.019107260000000, 0.364961180000000, 0.239105730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.980892740000000, 0.635038820000000, 0.239105730000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.519107260000000, 0.135038820000000, 0.260894270000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.480892740000000, 0.864961180000000, 0.260894270000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.980892740000000, 0.635038820000000, 0.760894270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.019107260000000, 0.364961180000000, 0.760894270000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.480892740000000, 0.864961180000000, 0.739105730000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.519107260000000, 0.135038820000000, 0.739105730000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.204533750000000, 0.421067260000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.795466250000000, 0.578932740000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.704533750000000, 0.078932740000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.295466250000000, 0.921067260000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.302019440000000, 0.017667700000000, 0.236390830000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.697980560000000, 0.982332300000000, 0.236390830000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.802019440000000, 0.482332300000000, 0.263609170000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.197980560000000, 0.517667700000000, 0.263609170000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.697980560000000, 0.982332300000000, 0.763609170000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.302019440000000, 0.017667700000000, 0.763609170000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.197980560000000, 0.517667700000000, 0.736390830000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.802019440000000, 0.482332300000000, 0.736390830000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.071566430000000, 0.220684840000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.928433570000000, 0.779315160000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.571566430000000, 0.279315160000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.428433570000000, 0.720684840000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.454935630000000, 0.283921480000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.545064370000000, 0.716078520000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.954935630000000, 0.216078520000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.045064370000000, 0.783921480000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 28 - symbol: Sr # 29 coordinates: [ 0.240701290000000, 0.752189790000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.759298710000000, 0.247810210000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 31 coordinates: [ 0.740701290000000, 0.747810210000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.259298710000000, 0.252189790000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 32 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.259883180000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.240116820000000 ] mass: 87.620000 reduced_to: 34 - symbol: Sr # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740116820000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.759883180000000 ] mass: 87.620000 reduced_to: 36 - symbol: Nb # 37 coordinates: [ 0.285837370000000, 0.136799240000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 38 coordinates: [ 0.714162630000000, 0.863200760000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 38 - symbol: Nb # 39 coordinates: [ 0.785837370000000, 0.363200760000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 39 - symbol: Nb # 40 coordinates: [ 0.214162630000000, 0.636799240000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 40supercell: lattice: - [ 8.655293920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.914191810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.932014340000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.019107260000000, 0.364961180000000, 0.119552865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.019107260000000, 0.364961180000000, 0.619552865000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.980892740000000, 0.635038820000000, 0.119552865000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.980892740000000, 0.635038820000000, 0.619552865000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.519107260000000, 0.135038820000000, 0.130447135000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.519107260000000, 0.135038820000000, 0.630447135000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.480892740000000, 0.864961180000000, 0.130447135000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.480892740000000, 0.864961180000000, 0.630447135000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.980892740000000, 0.635038820000000, 0.380447135000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.980892740000000, 0.635038820000000, 0.880447135000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.019107260000000, 0.364961180000000, 0.380447135000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.019107260000000, 0.364961180000000, 0.880447135000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.480892740000000, 0.864961180000000, 0.369552865000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.480892740000000, 0.864961180000000, 0.869552865000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.519107260000000, 0.135038820000000, 0.369552865000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.519107260000000, 0.135038820000000, 0.869552865000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.204533750000000, 0.421067260000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.204533750000000, 0.421067260000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.795466250000000, 0.578932740000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.795466250000000, 0.578932740000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.704533750000000, 0.078932740000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.704533750000000, 0.078932740000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.295466250000000, 0.921067260000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.295466250000000, 0.921067260000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.302019440000000, 0.017667700000000, 0.118195415000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.302019440000000, 0.017667700000000, 0.618195415000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.697980560000000, 0.982332300000000, 0.118195415000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.697980560000000, 0.982332300000000, 0.618195415000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 29 coordinates: [ 0.802019440000000, 0.482332300000000, 0.131804585000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.802019440000000, 0.482332300000000, 0.631804585000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.197980560000000, 0.517667700000000, 0.131804585000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.197980560000000, 0.517667700000000, 0.631804585000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.697980560000000, 0.982332300000000, 0.381804585000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.697980560000000, 0.982332300000000, 0.881804585000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.302019440000000, 0.017667700000000, 0.381804585000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.302019440000000, 0.017667700000000, 0.881804585000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 37 coordinates: [ 0.197980560000000, 0.517667700000000, 0.368195415000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.197980560000000, 0.517667700000000, 0.868195415000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.802019440000000, 0.482332300000000, 0.368195415000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.802019440000000, 0.482332300000000, 0.868195415000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 41 coordinates: [ 0.071566430000000, 0.220684840000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.071566430000000, 0.220684840000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.928433570000000, 0.779315160000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.928433570000000, 0.779315160000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.571566430000000, 0.279315160000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.571566430000000, 0.279315160000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.428433570000000, 0.720684840000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.428433570000000, 0.720684840000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 49 coordinates: [ 0.454935630000000, 0.283921480000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.454935630000000, 0.283921480000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.545064370000000, 0.716078520000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.545064370000000, 0.716078520000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 53 coordinates: [ 0.954935630000000, 0.216078520000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.954935630000000, 0.216078520000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.045064370000000, 0.783921480000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.045064370000000, 0.783921480000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.240701290000000, 0.752189790000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.240701290000000, 0.752189790000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.759298710000000, 0.247810210000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 60 coordinates: [ 0.759298710000000, 0.247810210000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 61 coordinates: [ 0.740701290000000, 0.747810210000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.740701290000000, 0.747810210000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.259298710000000, 0.252189790000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 64 coordinates: [ 0.259298710000000, 0.252189790000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.129941590000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.629941590000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.500000000000000, 0.500000000000000, 0.120058410000000 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.620058410000000 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.370058410000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.870058410000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.500000000000000, 0.500000000000000, 0.379941590000000 ] mass: 87.620000 reduced_to: 71 - symbol: Sr # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.879941590000000 ] mass: 87.620000 reduced_to: 71 - symbol: Nb # 73 coordinates: [ 0.285837370000000, 0.136799240000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 74 coordinates: [ 0.285837370000000, 0.136799240000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 75 coordinates: [ 0.714162630000000, 0.863200760000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 75 - symbol: Nb # 76 coordinates: [ 0.714162630000000, 0.863200760000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 75 - symbol: Nb # 77 coordinates: [ 0.785837370000000, 0.363200760000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 78 coordinates: [ 0.785837370000000, 0.363200760000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 79 coordinates: [ 0.214162630000000, 0.636799240000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 79 - 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