# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f15f24d-f859-40cd-8aa0-8d20a5dc0264/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 Li3AlN2 / Ia-3 (206) / materials id 13944](https://mdr.nims.go.jp/datasets/415be5ac-1690-4ef2-89bf-99e682444db1) ## 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: "Ia-3" number: 206 Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.713306805000000, 4.713306805000000, 4.713306805000000 ] # a - [ 4.713306805000000, -4.713306805000000, 4.713306805000000 ] # b - [ 4.713306805000000, 4.713306805000000, -4.713306805000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.512688730000000, 0.737129610000000, 0.472179280000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.764950330000000, 0.040509450000000, 0.027820720000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.735049670000000, 0.762870390000000, 0.275559120000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.762870390000000, 0.275559120000000, 0.735049670000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.027820720000000, 0.764950330000000, 0.040509450000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.275559120000000, 0.735049670000000, 0.762870390000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.737129610000000, 0.472179280000000, 0.512688730000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.472179280000000, 0.512688730000000, 0.737129610000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.040509450000000, 0.027820720000000, 0.764950330000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.224440880000000, 0.987311270000000, 0.459490550000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.459490550000000, 0.224440880000000, 0.987311270000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.987311270000000, 0.459490550000000, 0.224440880000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.487311270000000, 0.262870390000000, 0.527820720000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.235049670000000, 0.959490550000000, 0.972179280000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.264950330000000, 0.237129610000000, 0.724440880000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.237129610000000, 0.724440880000000, 0.264950330000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.972179280000000, 0.235049670000000, 0.959490550000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.724440880000000, 0.264950330000000, 0.237129610000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.262870390000000, 0.527820720000000, 0.487311270000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.012688730000000, 0.540509450000000, 0.775559120000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.959490550000000, 0.972179280000000, 0.235049670000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.775559120000000, 0.012688730000000, 0.540509450000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.540509450000000, 0.775559120000000, 0.012688730000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.527820720000000, 0.487311270000000, 0.262870390000000 ] mass: 6.941000 - symbol: N # 25 coordinates: [ 0.532403790000000, 0.782403790000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.250000000000000, 0.467596210000000, 0.217596210000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.467596210000000, 0.217596210000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.217596210000000, 0.250000000000000, 0.467596210000000 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.032403790000000, 0.282403790000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 33 coordinates: [ 0.250000000000000, 0.967596210000000, 0.717596210000000 ] mass: 14.006700 - symbol: N # 34 coordinates: [ 0.717596210000000, 0.250000000000000, 0.967596210000000 ] mass: 14.006700 - symbol: N # 35 coordinates: [ 0.967596210000000, 0.717596210000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 36 coordinates: [ 0.782403790000000, 0.750000000000000, 0.532403790000000 ] mass: 14.006700 - symbol: N # 37 coordinates: [ 0.282403790000000, 0.750000000000000, 0.032403790000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.750000000000000, 0.532403790000000, 0.782403790000000 ] mass: 14.006700 - symbol: N # 39 coordinates: [ 0.750000000000000, 0.032403790000000, 0.282403790000000 ] mass: 14.006700 - symbol: N # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: Al # 41 coordinates: [ 0.268882220000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.268882220000000 ] mass: 26.981539 - symbol: Al # 43 coordinates: [ 0.000000000000000, 0.268882220000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 44 coordinates: [ 0.231117780000000, 0.231117780000000, 0.231117780000000 ] mass: 26.981539 - symbol: Al # 45 coordinates: [ 0.731117780000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.731117780000000 ] mass: 26.981539 - symbol: Al # 47 coordinates: [ 0.000000000000000, 0.731117780000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 48 coordinates: [ 0.768882220000000, 0.768882220000000, 0.768882220000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.106082633846281, 0.106082633846281 ] # a* - [ 0.106082633846281, 0.000000000000000, 0.106082633846281 ] # b* - [ 0.106082633846281, 0.106082633846281, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.426613610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.426613610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.426613610000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.848310080000000, 0.623869200000000, 0.888819530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.651689920000000, 0.376130800000000, 0.388819530000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.651689920000000, 0.623869200000000, 0.111180470000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.123869200000000, 0.611180470000000, 0.151689920000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.388819530000000, 0.651689920000000, 0.376130800000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.611180470000000, 0.151689920000000, 0.123869200000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.123869200000000, 0.388819530000000, 0.348310080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.388819530000000, 0.348310080000000, 0.123869200000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.876130800000000, 0.888819530000000, 0.151689920000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.611180470000000, 0.848310080000000, 0.376130800000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.876130800000000, 0.111180470000000, 0.348310080000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.848310080000000, 0.376130800000000, 0.611180470000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.651689920000000, 0.876130800000000, 0.611180470000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.848310080000000, 0.123869200000000, 0.111180470000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.848310080000000, 0.876130800000000, 0.388819530000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.376130800000000, 0.888819530000000, 0.348310080000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.111180470000000, 0.848310080000000, 0.123869200000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.888819530000000, 0.348310080000000, 0.376130800000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.376130800000000, 0.111180470000000, 0.151689920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.651689920000000, 0.123869200000000, 0.888819530000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.623869200000000, 0.611180470000000, 0.348310080000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.888819530000000, 0.651689920000000, 0.123869200000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.623869200000000, 0.388819530000000, 0.151689920000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.111180470000000, 0.151689920000000, 0.376130800000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.348310080000000, 0.123869200000000, 0.388819530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.151689920000000, 0.876130800000000, 0.888819530000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 27 coordinates: [ 0.151689920000000, 0.123869200000000, 0.611180470000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 28 coordinates: [ 0.623869200000000, 0.111180470000000, 0.651689920000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 29 coordinates: [ 0.888819530000000, 0.151689920000000, 0.876130800000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.111180470000000, 0.651689920000000, 0.623869200000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 31 coordinates: [ 0.623869200000000, 0.888819530000000, 0.848310080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 32 coordinates: [ 0.888819530000000, 0.848310080000000, 0.623869200000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 33 coordinates: [ 0.376130800000000, 0.388819530000000, 0.651689920000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.111180470000000, 0.348310080000000, 0.876130800000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 35 coordinates: [ 0.376130800000000, 0.611180470000000, 0.848310080000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 36 coordinates: [ 0.348310080000000, 0.876130800000000, 0.111180470000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 37 coordinates: [ 0.151689920000000, 0.376130800000000, 0.111180470000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.348310080000000, 0.623869200000000, 0.611180470000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 39 coordinates: [ 0.348310080000000, 0.376130800000000, 0.888819530000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 40 coordinates: [ 0.876130800000000, 0.388819530000000, 0.848310080000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 41 coordinates: [ 0.611180470000000, 0.348310080000000, 0.623869200000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.388819530000000, 0.848310080000000, 0.876130800000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 43 coordinates: [ 0.876130800000000, 0.611180470000000, 0.651689920000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 44 coordinates: [ 0.151689920000000, 0.623869200000000, 0.388819530000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 45 coordinates: [ 0.123869200000000, 0.111180470000000, 0.848310080000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.388819530000000, 0.151689920000000, 0.623869200000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 47 coordinates: [ 0.123869200000000, 0.888819530000000, 0.651689920000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 48 coordinates: [ 0.611180470000000, 0.651689920000000, 0.876130800000000 ] mass: 6.941000 reduced_to: 24 - symbol: N # 49 coordinates: [ 0.000000000000000, 0.750000000000000, 0.782403790000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.717596210000000, 0.500000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.500000000000000, 0.750000000000000, 0.717596210000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.750000000000000, 0.717596210000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.000000000000000, 0.750000000000000, 0.282403790000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.717596210000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.250000000000000, 0.717596210000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.500000000000000, 0.750000000000000, 0.217596210000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.750000000000000, 0.782403790000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 61 coordinates: [ 0.250000000000000, 0.782403790000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.782403790000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 62 - symbol: N # 63 coordinates: [ 0.782403790000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.500000000000000, 0.250000000000000, 0.282403790000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 69 coordinates: [ 0.217596210000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 70 coordinates: [ 0.000000000000000, 0.250000000000000, 0.217596210000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 71 coordinates: [ 0.250000000000000, 0.217596210000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 72 coordinates: [ 0.500000000000000, 0.250000000000000, 0.782403790000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 73 coordinates: [ 0.217596210000000, 0.500000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 74 coordinates: [ 0.750000000000000, 0.217596210000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 75 coordinates: [ 0.000000000000000, 0.250000000000000, 0.717596210000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 76 coordinates: [ 0.250000000000000, 0.282403790000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 77 coordinates: [ 0.750000000000000, 0.282403790000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 78 coordinates: [ 0.282403790000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 62 - symbol: N # 79 coordinates: [ 0.282403790000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 80 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: Al # 81 coordinates: [ 0.115558890000000, 0.884441110000000, 0.384441110000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 82 coordinates: [ 0.884441110000000, 0.384441110000000, 0.115558890000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 83 coordinates: [ 0.884441110000000, 0.615558890000000, 0.384441110000000 ] mass: 26.981539 reduced_to: 83 - symbol: Al # 84 coordinates: [ 0.615558890000000, 0.615558890000000, 0.615558890000000 ] mass: 26.981539 reduced_to: 84 - symbol: Al # 85 coordinates: [ 0.384441110000000, 0.615558890000000, 0.115558890000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 86 coordinates: [ 0.115558890000000, 0.615558890000000, 0.884441110000000 ] mass: 26.981539 reduced_to: 86 - symbol: Al # 87 coordinates: [ 0.615558890000000, 0.884441110000000, 0.115558890000000 ] mass: 26.981539 reduced_to: 87 - symbol: Al # 88 coordinates: [ 0.884441110000000, 0.884441110000000, 0.884441110000000 ] mass: 26.981539 reduced_to: 88 - symbol: Al # 89 coordinates: [ 0.615558890000000, 0.384441110000000, 0.884441110000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 90 coordinates: [ 0.384441110000000, 0.884441110000000, 0.615558890000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 91 coordinates: [ 0.384441110000000, 0.115558890000000, 0.884441110000000 ] mass: 26.981539 reduced_to: 83 - symbol: Al # 92 coordinates: [ 0.115558890000000, 0.115558890000000, 0.115558890000000 ] mass: 26.981539 reduced_to: 84 - symbol: Al # 93 coordinates: [ 0.884441110000000, 0.115558890000000, 0.615558890000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 94 coordinates: [ 0.615558890000000, 0.115558890000000, 0.384441110000000 ] mass: 26.981539 reduced_to: 86 - symbol: Al # 95 coordinates: [ 0.115558890000000, 0.384441110000000, 0.615558890000000 ] mass: 26.981539 reduced_to: 87 - symbol: Al # 96 coordinates: [ 0.384441110000000, 0.384441110000000, 0.384441110000000 ] mass: 26.981539 reduced_to: 88supercell: lattice: - [ 9.426613610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.426613610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.426613610000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.848310080000000, 0.623869200000000, 0.888819530000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.651689920000000, 0.376130800000000, 0.388819530000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.651689920000000, 0.623869200000000, 0.111180470000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.123869200000000, 0.611180470000000, 0.151689920000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.388819530000000, 0.651689920000000, 0.376130800000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.611180470000000, 0.151689920000000, 0.123869200000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.123869200000000, 0.388819530000000, 0.348310080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.388819530000000, 0.348310080000000, 0.123869200000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.876130800000000, 0.888819530000000, 0.151689920000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.611180470000000, 0.848310080000000, 0.376130800000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.876130800000000, 0.111180470000000, 0.348310080000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.848310080000000, 0.376130800000000, 0.611180470000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.651689920000000, 0.876130800000000, 0.611180470000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.848310080000000, 0.123869200000000, 0.111180470000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.848310080000000, 0.876130800000000, 0.388819530000000 ] mass: 6.941000 reduced_to: 15 - 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