# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c012984d-0256-4c3a-a091-6dc6f01fc6f6/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 Na8TiAs4 / Fd-3m (227) / materials id 9071](https://mdr.nims.go.jp/datasets/63c5ae02-163f-4c2c-878b-3380596639f1) ## 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: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 6.821520585000000, 6.821520585000000 ] # a - [ 6.821520585000000, 0.000000000000000, 6.821520585000000 ] # b - [ 6.821520585000000, 6.821520585000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.780652260000000, 0.219347740000000, 0.219347740000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.030652260000000, 0.469347740000000, 0.469347740000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.780652260000000, 0.780652260000000, 0.219347740000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.219347740000000, 0.780652260000000, 0.219347740000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.780652260000000, 0.219347740000000, 0.780652260000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.219347740000000, 0.219347740000000, 0.780652260000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.219347740000000, 0.780652260000000, 0.780652260000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.469347740000000, 0.469347740000000, 0.030652260000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.030652260000000, 0.030652260000000, 0.469347740000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.469347740000000, 0.030652260000000, 0.469347740000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.030652260000000, 0.469347740000000, 0.030652260000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.469347740000000, 0.030652260000000, 0.030652260000000 ] mass: 22.989769 - symbol: Ti # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 - symbol: As # 19 coordinates: [ 0.814910390000000, 0.395029870000000, 0.395029870000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.395029870000000, 0.395029870000000, 0.395029870000000 ] mass: 74.921600 - symbol: As # 21 coordinates: [ 0.435089610000000, 0.854970130000000, 0.854970130000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.854970130000000, 0.854970130000000, 0.854970130000000 ] mass: 74.921600 - symbol: As # 23 coordinates: [ 0.854970130000000, 0.435089610000000, 0.854970130000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.395029870000000, 0.395029870000000, 0.814910390000000 ] mass: 74.921600 - symbol: As # 25 coordinates: [ 0.395029870000000, 0.814910390000000, 0.395029870000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.854970130000000, 0.854970130000000, 0.435089610000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ -0.073297440617487, 0.073297440617487, 0.073297440617487 ] # a* - [ 0.073297440617487, -0.073297440617487, 0.073297440617487 ] # b* - [ 0.073297440617487, 0.073297440617487, -0.073297440617487 ] # c*unit_cell: lattice: - [ 13.643041170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.643041170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.643041170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.719347740000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.969347740000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.780652260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.719347740000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.280652260000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.719347740000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.780652260000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.469347740000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.250000000000000, 0.530652260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.469347740000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.030652260000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.030652260000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 19 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 21 coordinates: [ 0.719347740000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.969347740000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.280652260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.219347740000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.780652260000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.219347740000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 27 coordinates: [ 0.780652260000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.969347740000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.030652260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.969347740000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.530652260000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 32 coordinates: [ 0.030652260000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 35 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 36 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 37 coordinates: [ 0.219347740000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 38 coordinates: [ 0.469347740000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.280652260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 40 coordinates: [ 0.000000000000000, 0.719347740000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 41 coordinates: [ 0.500000000000000, 0.280652260000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.219347740000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 43 coordinates: [ 0.280652260000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 44 coordinates: [ 0.750000000000000, 0.250000000000000, 0.969347740000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.030652260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 46 coordinates: [ 0.250000000000000, 0.469347740000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 47 coordinates: [ 0.750000000000000, 0.030652260000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 48 coordinates: [ 0.530652260000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 49 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 50 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 51 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 53 coordinates: [ 0.219347740000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 54 coordinates: [ 0.469347740000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.780652260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 56 coordinates: [ 0.000000000000000, 0.219347740000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 57 coordinates: [ 0.500000000000000, 0.780652260000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.719347740000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 59 coordinates: [ 0.280652260000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.469347740000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 61 coordinates: [ 0.250000000000000, 0.750000000000000, 0.530652260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 62 coordinates: [ 0.250000000000000, 0.969347740000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 63 coordinates: [ 0.750000000000000, 0.530652260000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 64 coordinates: [ 0.530652260000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Ti # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 66 - symbol: Ti # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 68 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 66 - symbol: Ti # 69 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 70 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 66 - symbol: Ti # 71 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 72 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 66 - symbol: As # 73 coordinates: [ 0.895029870000000, 0.104970130000000, 0.604970130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.895029870000000, 0.395029870000000, 0.895029870000000 ] mass: 74.921600 reduced_to: 74 - symbol: As # 75 coordinates: [ 0.854970130000000, 0.645029870000000, 0.645029870000000 ] mass: 74.921600 reduced_to: 75 - symbol: As # 76 coordinates: [ 0.854970130000000, 0.354970130000000, 0.354970130000000 ] mass: 74.921600 reduced_to: 76 - symbol: As # 77 coordinates: [ 0.145029870000000, 0.354970130000000, 0.645029870000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.104970130000000, 0.104970130000000, 0.395029870000000 ] mass: 74.921600 reduced_to: 78 - 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symbol: As # 88 coordinates: [ 0.645029870000000, 0.145029870000000, 0.354970130000000 ] mass: 74.921600 reduced_to: 80 - symbol: As # 89 coordinates: [ 0.395029870000000, 0.104970130000000, 0.104970130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 90 coordinates: [ 0.395029870000000, 0.395029870000000, 0.395029870000000 ] mass: 74.921600 reduced_to: 74 - symbol: As # 91 coordinates: [ 0.354970130000000, 0.645029870000000, 0.145029870000000 ] mass: 74.921600 reduced_to: 75 - symbol: As # 92 coordinates: [ 0.354970130000000, 0.354970130000000, 0.854970130000000 ] mass: 74.921600 reduced_to: 76 - symbol: As # 93 coordinates: [ 0.645029870000000, 0.354970130000000, 0.145029870000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 94 coordinates: [ 0.604970130000000, 0.104970130000000, 0.895029870000000 ] mass: 74.921600 reduced_to: 78 - symbol: As # 95 coordinates: [ 0.104970130000000, 0.395029870000000, 0.104970130000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 96 coordinates: [ 0.145029870000000, 0.645029870000000, 0.354970130000000 ] mass: 74.921600 reduced_to: 80 - symbol: As # 97 coordinates: [ 0.395029870000000, 0.604970130000000, 0.604970130000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 98 coordinates: [ 0.395029870000000, 0.895029870000000, 0.895029870000000 ] mass: 74.921600 reduced_to: 74 - symbol: As # 99 coordinates: [ 0.354970130000000, 0.145029870000000, 0.645029870000000 ] mass: 74.921600 reduced_to: 75 - symbol: As # 100 coordinates: [ 0.354970130000000, 0.854970130000000, 0.354970130000000 ] mass: 74.921600 reduced_to: 76 - symbol: As # 101 coordinates: [ 0.645029870000000, 0.854970130000000, 0.645029870000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 102 coordinates: [ 0.604970130000000, 0.604970130000000, 0.395029870000000 ] mass: 74.921600 reduced_to: 78 - symbol: As # 103 coordinates: [ 0.104970130000000, 0.895029870000000, 0.604970130000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 104 coordinates: [ 0.145029870000000, 0.145029870000000, 0.854970130000000 ] mass: 74.921600 reduced_to: 80supercell: lattice: - [ 13.643041170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.643041170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.643041170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.719347740000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.969347740000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.780652260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.719347740000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.280652260000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.719347740000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.780652260000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.469347740000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.250000000000000, 0.530652260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.469347740000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.030652260000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.030652260000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 19 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 21 coordinates: [ 0.719347740000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.969347740000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.280652260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.219347740000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.780652260000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.219347740000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 27 coordinates: [ 0.780652260000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.969347740000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.030652260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.969347740000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.530652260000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 32 coordinates: [ 0.030652260000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 2 - 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