# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36b0875d-15b2-46d9-9b06-bcbf7785a0c8/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 BaNaScSi2O7 / P2_1/m (11) / materials id 866298](https://mdr.nims.go.jp/datasets/7f1f35de-a9e4-4058-bd38-20b5944401de) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.825803430000000, 0.000000000000000, 0.006377020000000 ] # a - [ 0.000000000000000, 5.640501280000000, 0.000000000000000 ] # b - [ -2.932415780000000, 0.000000000000000, 8.320479990000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.294662950000000, 0.750000000000000, 0.966999440000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.705337050000000, 0.250000000000000, 0.033000560000000 ] mass: 137.327000 - symbol: Na # 3 coordinates: [ 0.729182570000000, 0.250000000000000, 0.503384560000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.270817430000000, 0.750000000000000, 0.496615440000000 ] mass: 22.989769 - symbol: Sc # 5 coordinates: [ 0.300403450000000, 0.250000000000000, 0.232884040000000 ] mass: 44.955912 - symbol: Sc # 6 coordinates: [ 0.699596550000000, 0.750000000000000, 0.767115960000000 ] mass: 44.955912 - symbol: Si # 7 coordinates: [ 0.357887630000000, 0.250000000000000, 0.656263860000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.642112370000000, 0.750000000000000, 0.343736140000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.052791590000000, 0.250000000000000, 0.820738540000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.947208410000000, 0.750000000000000, 0.179261460000000 ] mass: 28.085500 - symbol: O # 11 coordinates: [ 0.109976010000000, 0.250000000000000, 0.650198610000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.890023990000000, 0.750000000000000, 0.349801390000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.463654460000000, 0.007795030000000, 0.751811590000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.536345540000000, 0.507795030000000, 0.248188410000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.536345540000000, 0.992204970000000, 0.248188410000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.463654460000000, 0.492204970000000, 0.751811590000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.363886410000000, 0.250000000000000, 0.474435080000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.636113590000000, 0.750000000000000, 0.525564920000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.266787720000000, 0.250000000000000, 0.975945460000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.733212280000000, 0.750000000000000, 0.024054540000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.918075310000000, 0.487437230000000, 0.816982720000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.081924690000000, 0.987437230000000, 0.183017280000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.081924690000000, 0.512562770000000, 0.183017280000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.918075310000000, 0.012562770000000, 0.816982720000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.146454678480711, 0.000000000000000, 0.051615533087973 ] # a* - [ 0.000000000000000, 0.177289207174863, 0.000000000000000 ] # b* - [ -0.000112246458724, 0.000000000000000, 0.120145814654280 ] # c*unit_cell: lattice: - [ 6.825803430000000, 0.000000000000000, 0.006377020000000 ] # a - [ 0.000000000000000, 5.640501280000000, 0.000000000000000 ] # b - [ -2.932415780000000, 0.000000000000000, 8.320479990000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.294662950000000, 0.750000000000000, 0.966999440000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.705337050000000, 0.250000000000000, 0.033000560000000 ] mass: 137.327000 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.729182570000000, 0.250000000000000, 0.503384560000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.270817430000000, 0.750000000000000, 0.496615440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.300403450000000, 0.250000000000000, 0.232884040000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.699596550000000, 0.750000000000000, 0.767115960000000 ] mass: 44.955912 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.357887630000000, 0.250000000000000, 0.656263860000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.642112370000000, 0.750000000000000, 0.343736140000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.052791590000000, 0.250000000000000, 0.820738540000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.947208410000000, 0.750000000000000, 0.179261460000000 ] mass: 28.085500 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.109976010000000, 0.250000000000000, 0.650198610000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.890023990000000, 0.750000000000000, 0.349801390000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.463654460000000, 0.007795030000000, 0.751811590000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.536345540000000, 0.507795030000000, 0.248188410000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.536345540000000, 0.992204970000000, 0.248188410000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.463654460000000, 0.492204970000000, 0.751811590000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.363886410000000, 0.250000000000000, 0.474435080000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.636113590000000, 0.750000000000000, 0.525564920000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.266787720000000, 0.250000000000000, 0.975945460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.733212280000000, 0.750000000000000, 0.024054540000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.918075310000000, 0.487437230000000, 0.816982720000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.081924690000000, 0.987437230000000, 0.183017280000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.081924690000000, 0.512562770000000, 0.183017280000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.918075310000000, 0.012562770000000, 0.816982720000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 13.651606859999999, 0.000000000000000, 0.012754040000000 ] # a - [ 0.000000000000000, 11.281002559999999, 0.000000000000000 ] # b - [ -2.932415780000000, 0.000000000000000, 8.320479990000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.147331475000000, 0.375000000000000, 0.966999440000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.647331475000000, 0.375000000000000, 0.966999440000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.147331475000000, 0.875000000000000, 0.966999440000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.647331475000000, 0.875000000000000, 0.966999440000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.352668525000000, 0.125000000000000, 0.033000560000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.852668525000000, 0.125000000000000, 0.033000560000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.352668525000000, 0.625000000000000, 0.033000560000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.852668525000000, 0.625000000000000, 0.033000560000000 ] mass: 137.327000 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.364591285000000, 0.125000000000000, 0.503384560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.864591285000000, 0.125000000000000, 0.503384560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.364591285000000, 0.625000000000000, 0.503384560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.864591285000000, 0.625000000000000, 0.503384560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.135408715000000, 0.375000000000000, 0.496615440000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.635408715000000, 0.375000000000000, 0.496615440000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.135408715000000, 0.875000000000000, 0.496615440000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.635408715000000, 0.875000000000000, 0.496615440000000 ] mass: 22.989769 reduced_to: 13 - symbol: Sc # 17 coordinates: [ 0.150201725000000, 0.125000000000000, 0.232884040000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 18 coordinates: [ 0.650201725000000, 0.125000000000000, 0.232884040000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 19 coordinates: [ 0.150201725000000, 0.625000000000000, 0.232884040000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 20 coordinates: [ 0.650201725000000, 0.625000000000000, 0.232884040000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 21 coordinates: [ 0.349798275000000, 0.375000000000000, 0.767115960000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.849798275000000, 0.375000000000000, 0.767115960000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 23 coordinates: [ 0.349798275000000, 0.875000000000000, 0.767115960000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 24 coordinates: [ 0.849798275000000, 0.875000000000000, 0.767115960000000 ] mass: 44.955912 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.178943815000000, 0.125000000000000, 0.656263860000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.678943815000000, 0.125000000000000, 0.656263860000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.178943815000000, 0.625000000000000, 0.656263860000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.678943815000000, 0.625000000000000, 0.656263860000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.321056185000000, 0.375000000000000, 0.343736140000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.821056185000000, 0.375000000000000, 0.343736140000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.321056185000000, 0.875000000000000, 0.343736140000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.821056185000000, 0.875000000000000, 0.343736140000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.026395795000000, 0.125000000000000, 0.820738540000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.526395795000000, 0.125000000000000, 0.820738540000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.026395795000000, 0.625000000000000, 0.820738540000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.526395795000000, 0.625000000000000, 0.820738540000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.473604205000000, 0.375000000000000, 0.179261460000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.973604205000000, 0.375000000000000, 0.179261460000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.473604205000000, 0.875000000000000, 0.179261460000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.973604205000000, 0.875000000000000, 0.179261460000000 ] mass: 28.085500 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.054988005000000, 0.125000000000000, 0.650198610000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.554988005000000, 0.125000000000000, 0.650198610000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.054988005000000, 0.625000000000000, 0.650198610000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.554988005000000, 0.625000000000000, 0.650198610000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.445011995000000, 0.375000000000000, 0.349801390000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.945011995000000, 0.375000000000000, 0.349801390000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.445011995000000, 0.875000000000000, 0.349801390000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.945011995000000, 0.875000000000000, 0.349801390000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.231827230000000, 0.003897515000000, 0.751811590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.731827230000000, 0.003897515000000, 0.751811590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.231827230000000, 0.503897515000000, 0.751811590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.731827230000000, 0.503897515000000, 0.751811590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.268172770000000, 0.253897515000000, 0.248188410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.768172770000000, 0.253897515000000, 0.248188410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.268172770000000, 0.753897515000000, 0.248188410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.768172770000000, 0.753897515000000, 0.248188410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.268172770000000, 0.496102485000000, 0.248188410000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.768172770000000, 0.496102485000000, 0.248188410000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.268172770000000, 0.996102485000000, 0.248188410000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.768172770000000, 0.996102485000000, 0.248188410000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.231827230000000, 0.246102485000000, 0.751811590000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.731827230000000, 0.246102485000000, 0.751811590000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.231827230000000, 0.746102485000000, 0.751811590000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.731827230000000, 0.746102485000000, 0.751811590000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.181943205000000, 0.125000000000000, 0.474435080000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.681943205000000, 0.125000000000000, 0.474435080000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.181943205000000, 0.625000000000000, 0.474435080000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.681943205000000, 0.625000000000000, 0.474435080000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.318056795000000, 0.375000000000000, 0.525564920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.818056795000000, 0.375000000000000, 0.525564920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.318056795000000, 0.875000000000000, 0.525564920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.818056795000000, 0.875000000000000, 0.525564920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.133393860000000, 0.125000000000000, 0.975945460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.633393860000000, 0.125000000000000, 0.975945460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.133393860000000, 0.625000000000000, 0.975945460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.633393860000000, 0.625000000000000, 0.975945460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.366606140000000, 0.375000000000000, 0.024054540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.866606140000000, 0.375000000000000, 0.024054540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.366606140000000, 0.875000000000000, 0.024054540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.866606140000000, 0.875000000000000, 0.024054540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.459037655000000, 0.243718615000000, 0.816982720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.959037655000000, 0.243718615000000, 0.816982720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.459037655000000, 0.743718615000000, 0.816982720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.959037655000000, 0.743718615000000, 0.816982720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.040962345000000, 0.493718615000000, 0.183017280000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.540962345000000, 0.493718615000000, 0.183017280000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.040962345000000, 0.993718615000000, 0.183017280000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.540962345000000, 0.993718615000000, 0.183017280000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.040962345000000, 0.256281385000000, 0.183017280000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.540962345000000, 0.256281385000000, 0.183017280000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.040962345000000, 0.756281385000000, 0.183017280000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.540962345000000, 0.756281385000000, 0.183017280000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.459037655000000, 0.006281385000000, 0.816982720000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.959037655000000, 0.006281385000000, 0.816982720000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.459037655000000, 0.506281385000000, 0.816982720000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.959037655000000, 0.506281385000000, 0.816982720000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Ba) - [ 2.791221630000000, 0.000000000000000, -0.069753890000000 ] - [ 0.000000000000000, 2.876574570000000, 0.000000000000000 ] - [ 0.004089050000000, 0.000000000000000, 2.268439330000000 ]- # 2 (Ba) - [ 2.791221630000000, 0.000000000000000, -0.069753890000000 ] - [ 0.000000000000000, 2.876574570000000, 0.000000000000000 ] - [ 0.004089050000000, 0.000000000000000, 2.268439330000000 ]- # 3 (Na) - [ 1.077180060000000, 0.000000000000000, 0.116713570000000 ] - [ 0.000000000000000, 1.172369630000000, 0.000000000000000 ] - [ 0.081711730000000, 0.000000000000000, 1.275305200000000 ]- # 4 (Na) - [ 1.077180060000000, 0.000000000000000, 0.116713570000000 ] - [ 0.000000000000000, 1.172369630000000, 0.000000000000000 ] - [ 0.081711730000000, 0.000000000000000, 1.275305200000000 ]- # 5 (Sc) - [ 3.685231110000000, 0.000000000000000, 0.183676640000000 ] - [ 0.000000000000000, 4.248885920000000, 0.000000000000000 ] - [ 0.207816750000000, 0.000000000000000, 4.069446210000000 ]- # 6 (Sc) - [ 3.685231110000000, 0.000000000000000, 0.183676640000000 ] - [ 0.000000000000000, 4.248885920000000, 0.000000000000000 ] - [ 0.207816750000000, 0.000000000000000, 4.069446210000000 ]- # 7 (Si) - [ 3.065706350000000, 0.000000000000000, 0.063550870000000 ] - [ 0.000000000000000, 3.095298170000000, 0.000000000000000 ] - [ -0.616169480000000, 0.000000000000000, 3.724352160000000 ]- # 8 (Si) - [ 3.065706350000000, 0.000000000000000, 0.063550870000000 ] - [ 0.000000000000000, 3.095298170000000, 0.000000000000000 ] - [ -0.616169480000000, 0.000000000000000, 3.724352160000000 ]- # 9 (Si) - 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