# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5527fa23-8b05-4b55-a5b6-3a78b0402029/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 Li10Zn4O9 / P4_2/nmc (137) / materials id 3297](https://mdr.nims.go.jp/datasets/3442f9a7-af5e-4dba-bcf0-1a444733a5a2) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.666640149999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.666640149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.636118860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.187898060000000, 0.643539570000000, 0.290293990000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.812101940000000, 0.356460430000000, 0.290293990000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.143539570000000, 0.312101940000000, 0.790293990000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.856460430000000, 0.687898060000000, 0.790293990000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.643539570000000, 0.187898060000000, 0.709706010000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.312101940000000, 0.143539570000000, 0.209706010000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.687898060000000, 0.856460430000000, 0.209706010000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.356460430000000, 0.812101940000000, 0.709706010000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.356460430000000, 0.187898060000000, 0.709706010000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.643539570000000, 0.812101940000000, 0.709706010000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.856460430000000, 0.312101940000000, 0.790293990000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.187898060000000, 0.356460430000000, 0.290293990000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.812101940000000, 0.643539570000000, 0.290293990000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.143539570000000, 0.687898060000000, 0.790293990000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.168147470000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.668147470000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.331852530000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.831852530000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.687898060000000, 0.143539570000000, 0.209706010000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.312101940000000, 0.856460430000000, 0.209706010000000 ] mass: 6.941000 - symbol: O # 21 coordinates: [ 0.173674700000000, 0.173674700000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.673674700000000, 0.326325300000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.173674700000000, 0.826325300000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.673674700000000, 0.673674700000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.326325300000000, 0.326325300000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.826325300000000, 0.173674700000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.657228780000000, 0.071017510000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.342771220000000, 0.071017510000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.157228780000000, 0.500000000000000, 0.571017510000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.842771220000000, 0.500000000000000, 0.571017510000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.657228780000000, 0.000000000000000, 0.928982490000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.157228780000000, 0.428982490000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.842771220000000, 0.428982490000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.342771220000000, 0.000000000000000, 0.928982490000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.326325300000000, 0.673674700000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.826325300000000, 0.826325300000000, 0.500000000000000 ] mass: 15.999400 - symbol: Zn # 39 coordinates: [ 0.500000000000000, 0.661734290000000, 0.230841920000000 ] mass: 65.380000 - symbol: Zn # 40 coordinates: [ 0.500000000000000, 0.338265710000000, 0.230841920000000 ] mass: 65.380000 - symbol: Zn # 41 coordinates: [ 0.161734290000000, 0.000000000000000, 0.730841920000000 ] mass: 65.380000 - symbol: Zn # 42 coordinates: [ 0.838265710000000, 0.000000000000000, 0.730841920000000 ] mass: 65.380000 - symbol: Zn # 43 coordinates: [ 0.661734290000000, 0.500000000000000, 0.769158080000000 ] mass: 65.380000 - symbol: Zn # 44 coordinates: [ 0.000000000000000, 0.161734290000000, 0.269158080000000 ] mass: 65.380000 - symbol: Zn # 45 coordinates: [ 0.000000000000000, 0.838265710000000, 0.269158080000000 ] mass: 65.380000 - symbol: Zn # 46 coordinates: [ 0.338265710000000, 0.500000000000000, 0.769158080000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.103448559632170, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.103448559632170, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.215697662246735 ] # c*unit_cell: lattice: - [ 9.666640149999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.666640149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.636118860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.187898060000000, 0.643539570000000, 0.290293990000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.812101940000000, 0.356460430000000, 0.290293990000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.143539570000000, 0.312101940000000, 0.790293990000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.856460430000000, 0.687898060000000, 0.790293990000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.643539570000000, 0.187898060000000, 0.709706010000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.312101940000000, 0.143539570000000, 0.209706010000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.687898060000000, 0.856460430000000, 0.209706010000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.356460430000000, 0.812101940000000, 0.709706010000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.356460430000000, 0.187898060000000, 0.709706010000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.643539570000000, 0.812101940000000, 0.709706010000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.856460430000000, 0.312101940000000, 0.790293990000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.187898060000000, 0.356460430000000, 0.290293990000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.812101940000000, 0.643539570000000, 0.290293990000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.143539570000000, 0.687898060000000, 0.790293990000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.168147470000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.668147470000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.331852530000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.831852530000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.687898060000000, 0.143539570000000, 0.209706010000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.312101940000000, 0.856460430000000, 0.209706010000000 ] mass: 6.941000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.173674700000000, 0.173674700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.673674700000000, 0.326325300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.173674700000000, 0.826325300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.673674700000000, 0.673674700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.326325300000000, 0.326325300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.826325300000000, 0.173674700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.657228780000000, 0.071017510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.342771220000000, 0.071017510000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.157228780000000, 0.500000000000000, 0.571017510000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.842771220000000, 0.500000000000000, 0.571017510000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.657228780000000, 0.000000000000000, 0.928982490000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.157228780000000, 0.428982490000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.842771220000000, 0.428982490000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.342771220000000, 0.000000000000000, 0.928982490000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.326325300000000, 0.673674700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.826325300000000, 0.826325300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: Zn # 39 coordinates: [ 0.500000000000000, 0.661734290000000, 0.230841920000000 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.500000000000000, 0.338265710000000, 0.230841920000000 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 41 coordinates: [ 0.161734290000000, 0.000000000000000, 0.730841920000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.838265710000000, 0.000000000000000, 0.730841920000000 ] mass: 65.380000 reduced_to: 42 - symbol: Zn # 43 coordinates: [ 0.661734290000000, 0.500000000000000, 0.769158080000000 ] mass: 65.380000 reduced_to: 43 - symbol: Zn # 44 coordinates: [ 0.000000000000000, 0.161734290000000, 0.269158080000000 ] mass: 65.380000 reduced_to: 44 - symbol: Zn # 45 coordinates: [ 0.000000000000000, 0.838265710000000, 0.269158080000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.338265710000000, 0.500000000000000, 0.769158080000000 ] mass: 65.380000 reduced_to: 46supercell: lattice: - [ 9.666640149999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.666640149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.908356580000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.187898060000000, 0.643539570000000, 0.096764663333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.187898060000000, 0.643539570000000, 0.430097996666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.187898060000000, 0.643539570000000, 0.763431330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.812101940000000, 0.356460430000000, 0.096764663333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.812101940000000, 0.356460430000000, 0.430097996666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.812101940000000, 0.356460430000000, 0.763431330000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.143539570000000, 0.312101940000000, 0.263431330000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.143539570000000, 0.312101940000000, 0.596764663333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.143539570000000, 0.312101940000000, 0.930097996666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.856460430000000, 0.687898060000000, 0.263431330000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.856460430000000, 0.687898060000000, 0.596764663333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.856460430000000, 0.687898060000000, 0.930097996666667 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.643539570000000, 0.187898060000000, 0.236568670000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.643539570000000, 0.187898060000000, 0.569902003333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.643539570000000, 0.187898060000000, 0.903235336666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.312101940000000, 0.143539570000000, 0.069902003333333 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.312101940000000, 0.143539570000000, 0.403235336666667 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 18 coordinates: [ 0.312101940000000, 0.143539570000000, 0.736568670000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 19 coordinates: [ 0.687898060000000, 0.856460430000000, 0.069902003333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.687898060000000, 0.856460430000000, 0.403235336666667 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.687898060000000, 0.856460430000000, 0.736568670000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.356460430000000, 0.812101940000000, 0.236568670000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.356460430000000, 0.812101940000000, 0.569902003333333 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 24 coordinates: [ 0.356460430000000, 0.812101940000000, 0.903235336666667 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 25 coordinates: [ 0.356460430000000, 0.187898060000000, 0.236568670000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.356460430000000, 0.187898060000000, 0.569902003333333 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.356460430000000, 0.187898060000000, 0.903235336666667 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.643539570000000, 0.812101940000000, 0.236568670000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.643539570000000, 0.812101940000000, 0.569902003333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 30 coordinates: [ 0.643539570000000, 0.812101940000000, 0.903235336666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 31 coordinates: [ 0.856460430000000, 0.312101940000000, 0.263431330000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.856460430000000, 0.312101940000000, 0.596764663333333 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.856460430000000, 0.312101940000000, 0.930097996666667 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.187898060000000, 0.356460430000000, 0.096764663333333 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.187898060000000, 0.356460430000000, 0.430097996666667 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 36 coordinates: [ 0.187898060000000, 0.356460430000000, 0.763431330000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 37 coordinates: [ 0.812101940000000, 0.643539570000000, 0.096764663333333 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.812101940000000, 0.643539570000000, 0.430097996666667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.812101940000000, 0.643539570000000, 0.763431330000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.143539570000000, 0.687898060000000, 0.263431330000000 ] mass: 6.941000 reduced_to: 40 - symbol: Li # 41 coordinates: [ 0.143539570000000, 0.687898060000000, 0.596764663333333 ] mass: 6.941000 reduced_to: 40 - symbol: Li # 42 coordinates: [ 0.143539570000000, 0.687898060000000, 0.930097996666667 ] mass: 6.941000 reduced_to: 40 - symbol: Li # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.056049156666667 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.389382490000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.722715823333333 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.222715823333333 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.556049156666667 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.889382490000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.110617510000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.443950843333333 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.777284176666667 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.277284176666667 ] mass: 6.941000 reduced_to: 52 - symbol: Li # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.610617510000000 ] mass: 6.941000 reduced_to: 52 - symbol: Li # 54 coordinates: [ 0.000000000000000, 0.500000000000000, 0.943950843333333 ] mass: 6.941000 reduced_to: 52 - symbol: Li # 55 coordinates: [ 0.687898060000000, 0.143539570000000, 0.069902003333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.687898060000000, 0.143539570000000, 0.403235336666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 57 coordinates: [ 0.687898060000000, 0.143539570000000, 0.736568670000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 58 coordinates: [ 0.312101940000000, 0.856460430000000, 0.069902003333333 ] mass: 6.941000 reduced_to: 58 - symbol: Li # 59 coordinates: [ 0.312101940000000, 0.856460430000000, 0.403235336666667 ] mass: 6.941000 reduced_to: 58 - symbol: Li # 60 coordinates: [ 0.312101940000000, 0.856460430000000, 0.736568670000000 ] mass: 6.941000 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.173674700000000, 0.173674700000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.173674700000000, 0.173674700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.173674700000000, 0.173674700000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.673674700000000, 0.326325300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.673674700000000, 0.326325300000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.673674700000000, 0.326325300000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.173674700000000, 0.826325300000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 67 - 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