# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d531ab7f-6cb5-4694-8bae-607cb755b807/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 Li3CuS2 / Ia-3 (206) / materials id 766506](https://mdr.nims.go.jp/datasets/1fcb4c40-6c37-4153-af41-6a8e8fbff043) ## 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: - [ -5.559684190000000, 5.559684190000000, 5.559684190000000 ] # a - [ 5.559684190000000, -5.559684190000000, 5.559684190000000 ] # b - [ 5.559684190000000, 5.559684190000000, -5.559684190000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.749338710000000, 0.999283720000000, 0.996573070000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.997289350000000, 0.500716280000000, 0.250054990000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.749945010000000, 0.002710650000000, 0.499283720000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.750054990000000, 0.249338710000000, 0.252765640000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.496573070000000, 0.497289350000000, 0.247234360000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.003426930000000, 0.250661290000000, 0.000716280000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.000716280000000, 0.003426930000000, 0.250661290000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.499283720000000, 0.749945010000000, 0.002710650000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.747234360000000, 0.249945010000000, 0.750661290000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.752765640000000, 0.503426930000000, 0.502710650000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.497289350000000, 0.247234360000000, 0.496573070000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.750661290000000, 0.747234360000000, 0.249945010000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.502710650000000, 0.752765640000000, 0.503426930000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.249338710000000, 0.252765640000000, 0.750054990000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.247234360000000, 0.496573070000000, 0.497289350000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.252765640000000, 0.750054990000000, 0.249338710000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.999283720000000, 0.996573070000000, 0.749338710000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.500716280000000, 0.250054990000000, 0.997289350000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.503426930000000, 0.502710650000000, 0.752765640000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.996573070000000, 0.749338710000000, 0.999283720000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.250054990000000, 0.997289350000000, 0.500716280000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.249945010000000, 0.750661290000000, 0.747234360000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.002710650000000, 0.499283720000000, 0.749945010000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.250661290000000, 0.000716280000000, 0.003426930000000 ] mass: 6.941000 - symbol: Cu # 25 coordinates: [ 0.753979760000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.246020240000000 ] mass: 63.546000 - symbol: Cu # 27 coordinates: [ 0.253979760000000, 0.253979760000000, 0.253979760000000 ] mass: 63.546000 - symbol: Cu # 28 coordinates: [ 0.246020240000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.753979760000000 ] mass: 63.546000 - symbol: Cu # 30 coordinates: [ 0.000000000000000, 0.246020240000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 31 coordinates: [ 0.746020240000000, 0.746020240000000, 0.746020240000000 ] mass: 63.546000 - symbol: Cu # 32 coordinates: [ 0.000000000000000, 0.753979760000000, 0.500000000000000 ] mass: 63.546000 - symbol: S # 33 coordinates: [ 0.750000000000000, 0.004201260000000, 0.254201260000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.495798740000000, 0.245798740000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.995798740000000, 0.745798740000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.250000000000000, 0.495798740000000, 0.245798740000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.245798740000000, 0.250000000000000, 0.495798740000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.254201260000000, 0.750000000000000, 0.004201260000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.754201260000000, 0.750000000000000, 0.504201260000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.745798740000000, 0.250000000000000, 0.995798740000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.750000000000000, 0.504201260000000, 0.754201260000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.004201260000000, 0.254201260000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.504201260000000, 0.754201260000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.250000000000000, 0.995798740000000, 0.745798740000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.089933165790124, 0.089933165790124 ] # a* - [ 0.089933165790124, 0.000000000000000, 0.089933165790124 ] # b* - [ 0.089933165790124, 0.089933165790124, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.119368379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.119368379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.119368379999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.623259040000000, 0.373314030000000, 0.376024680000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.876740960000000, 0.373314030000000, 0.623975320000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.876024680000000, 0.623259040000000, 0.126685970000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.876024680000000, 0.376740960000000, 0.373314030000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.123975320000000, 0.123259040000000, 0.373314030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.123975320000000, 0.876740960000000, 0.126685970000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.126685970000000, 0.123975320000000, 0.876740960000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.126685970000000, 0.876024680000000, 0.623259040000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.126685970000000, 0.623975320000000, 0.123259040000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.126685970000000, 0.376024680000000, 0.376740960000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.123259040000000, 0.373314030000000, 0.123975320000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.123259040000000, 0.126685970000000, 0.623975320000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.376740960000000, 0.126685970000000, 0.376024680000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.376740960000000, 0.373314030000000, 0.876024680000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.373314030000000, 0.123975320000000, 0.123259040000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.373314030000000, 0.876024680000000, 0.376740960000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.373314030000000, 0.376024680000000, 0.623259040000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.373314030000000, 0.623975320000000, 0.876740960000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.376024680000000, 0.376740960000000, 0.126685970000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.376024680000000, 0.623259040000000, 0.373314030000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.623975320000000, 0.876740960000000, 0.373314030000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.623975320000000, 0.123259040000000, 0.126685970000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.623259040000000, 0.126685970000000, 0.876024680000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.876740960000000, 0.126685970000000, 0.123975320000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.123259040000000, 0.873314030000000, 0.876024680000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.376740960000000, 0.873314030000000, 0.123975320000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 27 coordinates: [ 0.376024680000000, 0.123259040000000, 0.626685970000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 28 coordinates: [ 0.376024680000000, 0.876740960000000, 0.873314030000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 29 coordinates: [ 0.623975320000000, 0.623259040000000, 0.873314030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.623975320000000, 0.376740960000000, 0.626685970000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 31 coordinates: [ 0.626685970000000, 0.623975320000000, 0.376740960000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 32 coordinates: [ 0.626685970000000, 0.376024680000000, 0.123259040000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 33 coordinates: [ 0.626685970000000, 0.123975320000000, 0.623259040000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.626685970000000, 0.876024680000000, 0.876740960000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 35 coordinates: [ 0.623259040000000, 0.873314030000000, 0.623975320000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 36 coordinates: [ 0.623259040000000, 0.626685970000000, 0.123975320000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 37 coordinates: [ 0.876740960000000, 0.626685970000000, 0.876024680000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.876740960000000, 0.873314030000000, 0.376024680000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 39 coordinates: [ 0.873314030000000, 0.623975320000000, 0.623259040000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 40 coordinates: [ 0.873314030000000, 0.376024680000000, 0.876740960000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 41 coordinates: [ 0.873314030000000, 0.876024680000000, 0.123259040000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.873314030000000, 0.123975320000000, 0.376740960000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 43 coordinates: [ 0.876024680000000, 0.876740960000000, 0.626685970000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 44 coordinates: [ 0.876024680000000, 0.123259040000000, 0.873314030000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 45 coordinates: [ 0.123975320000000, 0.376740960000000, 0.873314030000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.123975320000000, 0.623259040000000, 0.626685970000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 47 coordinates: [ 0.123259040000000, 0.626685970000000, 0.376024680000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 48 coordinates: [ 0.376740960000000, 0.626685970000000, 0.623975320000000 ] mass: 6.941000 reduced_to: 24 - symbol: Cu # 49 coordinates: [ 0.873010120000000, 0.126989880000000, 0.626989880000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.873010120000000, 0.373010120000000, 0.126989880000000 ] mass: 63.546000 reduced_to: 50 - symbol: Cu # 51 coordinates: [ 0.126989880000000, 0.126989880000000, 0.126989880000000 ] mass: 63.546000 reduced_to: 51 - symbol: Cu # 52 coordinates: [ 0.126989880000000, 0.873010120000000, 0.373010120000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 53 coordinates: [ 0.126989880000000, 0.626989880000000, 0.873010120000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.373010120000000, 0.126989880000000, 0.873010120000000 ] mass: 63.546000 reduced_to: 54 - symbol: Cu # 55 coordinates: [ 0.373010120000000, 0.373010120000000, 0.373010120000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.626989880000000, 0.873010120000000, 0.126989880000000 ] mass: 63.546000 reduced_to: 56 - symbol: Cu # 57 coordinates: [ 0.373010120000000, 0.626989880000000, 0.126989880000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 58 coordinates: [ 0.373010120000000, 0.873010120000000, 0.626989880000000 ] mass: 63.546000 reduced_to: 50 - symbol: Cu # 59 coordinates: [ 0.626989880000000, 0.626989880000000, 0.626989880000000 ] mass: 63.546000 reduced_to: 51 - symbol: Cu # 60 coordinates: [ 0.626989880000000, 0.373010120000000, 0.873010120000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 61 coordinates: [ 0.626989880000000, 0.126989880000000, 0.373010120000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 62 coordinates: [ 0.873010120000000, 0.626989880000000, 0.373010120000000 ] mass: 63.546000 reduced_to: 54 - symbol: Cu # 63 coordinates: [ 0.873010120000000, 0.873010120000000, 0.873010120000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.126989880000000, 0.373010120000000, 0.626989880000000 ] mass: 63.546000 reduced_to: 56 - symbol: S # 65 coordinates: [ 0.754201260000000, 0.500000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.245798740000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.250000000000000, 0.745798740000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.245798740000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.250000000000000, 0.245798740000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 72 - symbol: S # 73 coordinates: [ 0.250000000000000, 0.754201260000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.250000000000000, 0.254201260000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 74 - symbol: S # 75 coordinates: [ 0.250000000000000, 0.745798740000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 76 coordinates: [ 0.254201260000000, 0.500000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 77 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.754201260000000 ] mass: 32.065000 reduced_to: 78 - symbol: S # 79 coordinates: [ 0.500000000000000, 0.250000000000000, 0.254201260000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.745798740000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 80 - symbol: S # 81 coordinates: [ 0.254201260000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 82 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 85 coordinates: [ 0.500000000000000, 0.750000000000000, 0.745798740000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.750000000000000, 0.245798740000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 87 coordinates: [ 0.745798740000000, 0.500000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 88 coordinates: [ 0.750000000000000, 0.745798740000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 72 - symbol: S # 89 coordinates: [ 0.750000000000000, 0.254201260000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 90 coordinates: [ 0.750000000000000, 0.754201260000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 74 - symbol: S # 91 coordinates: [ 0.750000000000000, 0.245798740000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 92 coordinates: [ 0.754201260000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 93 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 94 coordinates: [ 0.000000000000000, 0.750000000000000, 0.254201260000000 ] mass: 32.065000 reduced_to: 78 - symbol: S # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.754201260000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 96 coordinates: [ 0.245798740000000, 0.500000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 80supercell: lattice: - [ 11.119368379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.119368379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.119368379999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.623259040000000, 0.373314030000000, 0.376024680000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.876740960000000, 0.373314030000000, 0.623975320000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.876024680000000, 0.623259040000000, 0.126685970000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.876024680000000, 0.376740960000000, 0.373314030000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.123975320000000, 0.123259040000000, 0.373314030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.123975320000000, 0.876740960000000, 0.126685970000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.126685970000000, 0.123975320000000, 0.876740960000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.126685970000000, 0.876024680000000, 0.623259040000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.126685970000000, 0.623975320000000, 0.123259040000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.126685970000000, 0.376024680000000, 0.376740960000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.123259040000000, 0.373314030000000, 0.123975320000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.123259040000000, 0.126685970000000, 0.623975320000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.376740960000000, 0.126685970000000, 0.376024680000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.376740960000000, 0.373314030000000, 0.876024680000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.373314030000000, 0.123975320000000, 0.123259040000000 ] mass: 6.941000 reduced_to: 15 - 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