# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/021d3bb1-306a-4b6d-91f5-1c7d7529a875/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 Na2Si2S5 / Cmcm (63) / materials id 18104](https://mdr.nims.go.jp/datasets/55026fc0-c04b-4f85-a0da-cd828042ee37) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.327272320000000, -6.298186965000000, 0.000000000000000 ] # a - [ 6.327272320000000, 6.298186965000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.346982669999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.418099050000000, 0.912125710000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.849563060000000, 0.849563060000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.849563060000000, 0.849563060000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.150436940000000, 0.150436940000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.087874290000000, 0.581900950000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.912125710000000, 0.418099050000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.581900950000000, 0.087874290000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.150436940000000, 0.150436940000000, 0.000000000000000 ] mass: 22.989769 - symbol: Si # 9 coordinates: [ 0.585349790000000, 0.685721930000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.314278070000000, 0.414650210000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.685721930000000, 0.585349790000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.745984430000000, 0.254015570000000, 0.416618650000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.254015570000000, 0.745984430000000, 0.916618650000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.254015570000000, 0.745984430000000, 0.583381350000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.414650210000000, 0.314278070000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.745984430000000, 0.254015570000000, 0.083381350000000 ] mass: 28.085500 - symbol: S # 17 coordinates: [ 0.790160350000000, 0.491403910000000, 0.419900510000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.491403910000000, 0.790160350000000, 0.580099490000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.508596090000000, 0.209839650000000, 0.080099490000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.153573280000000, 0.846426720000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.840781840000000, 0.159218160000000, 0.920432880000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.159218160000000, 0.840781840000000, 0.420432880000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.159218160000000, 0.840781840000000, 0.079567120000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.840781840000000, 0.159218160000000, 0.579567120000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.727349980000000, 0.811515120000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.272650020000000, 0.188484880000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.811515120000000, 0.727349980000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.188484880000000, 0.272650020000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.209839650000000, 0.508596090000000, 0.919900510000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.508596090000000, 0.209839650000000, 0.419900510000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.491403910000000, 0.790160350000000, 0.919900510000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.209839650000000, 0.508596090000000, 0.580099490000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.790160350000000, 0.491403910000000, 0.080099490000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.550846160000000, 0.449153840000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.449153840000000, 0.550846160000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.846426720000000, 0.153573280000000, 0.250000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.079022993592285, -0.079387925887018, 0.000000000000000 ] # a* - [ 0.079022993592285, 0.079387925887018, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.096646532800272 ] # c*unit_cell: lattice: - [ 12.654544639999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.596373930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.346982669999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.665112380000000, 0.247013330000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.849563060000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.849563060000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.150436940000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.334887620000000, 0.247013330000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.665112380000000, 0.752986670000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.334887620000000, 0.752986670000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.150436940000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.165112380000000, 0.747013330000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.349563060000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.349563060000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.650436940000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.834887620000000, 0.747013330000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.165112380000000, 0.252986670000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.834887620000000, 0.252986670000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.650436940000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Si # 17 coordinates: [ 0.635535860000000, 0.050186070000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.364464140000000, 0.050186070000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.635535860000000, 0.949813930000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.754015570000000, 0.416618650000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.245984430000000, 0.916618650000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.245984430000000, 0.583381350000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.364464140000000, 0.949813930000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.754015570000000, 0.083381350000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.135535860000000, 0.550186070000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 26 coordinates: [ 0.864464140000000, 0.550186070000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 27 coordinates: [ 0.135535860000000, 0.449813930000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 28 coordinates: [ 0.000000000000000, 0.254015570000000, 0.416618650000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.745984430000000, 0.916618650000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 30 coordinates: [ 0.000000000000000, 0.745984430000000, 0.583381350000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 31 coordinates: [ 0.864464140000000, 0.449813930000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 32 coordinates: [ 0.000000000000000, 0.254015570000000, 0.083381350000000 ] mass: 28.085500 reduced_to: 24 - symbol: S # 33 coordinates: [ 0.640782130000000, 0.850621780000000, 0.419900510000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.640782130000000, 0.149378220000000, 0.580099490000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.359217870000000, 0.850621780000000, 0.080099490000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.500000000000000, 0.346426720000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.500000000000000, 0.659218160000000, 0.920432880000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.340781840000000, 0.420432880000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.500000000000000, 0.340781840000000, 0.079567120000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.500000000000000, 0.659218160000000, 0.579567120000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.769432550000000, 0.042082570000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.230567450000000, 0.957917430000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 42 - 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symbol: S # 52 coordinates: [ 0.500000000000000, 0.653573280000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.140782130000000, 0.350621780000000, 0.419900510000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 54 coordinates: [ 0.140782130000000, 0.649378220000000, 0.580099490000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 55 coordinates: [ 0.859217870000000, 0.350621780000000, 0.080099490000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.846426720000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.159218160000000, 0.920432880000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.840781840000000, 0.420432880000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 59 coordinates: [ 0.000000000000000, 0.840781840000000, 0.079567120000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 60 coordinates: [ 0.000000000000000, 0.159218160000000, 0.579567120000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 61 coordinates: [ 0.269432550000000, 0.542082570000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 62 coordinates: [ 0.730567450000000, 0.457917430000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 63 coordinates: [ 0.269432550000000, 0.457917430000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 64 coordinates: [ 0.730567450000000, 0.542082570000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 65 coordinates: [ 0.859217870000000, 0.649378220000000, 0.919900510000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 66 coordinates: [ 0.859217870000000, 0.350621780000000, 0.419900510000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 67 coordinates: [ 0.140782130000000, 0.649378220000000, 0.919900510000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 68 coordinates: [ 0.859217870000000, 0.649378220000000, 0.580099490000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 69 coordinates: [ 0.140782130000000, 0.350621780000000, 0.080099490000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.449153840000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.550846160000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 72 coordinates: [ 0.000000000000000, 0.153573280000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 52supercell: lattice: - [ 12.654544639999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.596373930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.693965339999998 ] # c points: - symbol: Na # 1 coordinates: [ 0.665112380000000, 0.247013330000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.665112380000000, 0.247013330000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.849563060000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.849563060000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.849563060000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.849563060000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.150436940000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.150436940000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.334887620000000, 0.247013330000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.334887620000000, 0.247013330000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.665112380000000, 0.752986670000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.665112380000000, 0.752986670000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.334887620000000, 0.752986670000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.334887620000000, 0.752986670000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.150436940000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.150436940000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.165112380000000, 0.747013330000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.165112380000000, 0.747013330000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.349563060000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.349563060000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 21 coordinates: [ 0.349563060000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.349563060000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 23 coordinates: [ 0.650436940000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.650436940000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 25 coordinates: [ 0.834887620000000, 0.747013330000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.834887620000000, 0.747013330000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.165112380000000, 0.252986670000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 28 coordinates: [ 0.165112380000000, 0.252986670000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 29 coordinates: [ 0.834887620000000, 0.252986670000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 30 coordinates: [ 0.834887620000000, 0.252986670000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 31 coordinates: [ 0.650436940000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 32 coordinates: [ 0.650436940000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Si # 33 coordinates: [ 0.635535860000000, 0.050186070000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.635535860000000, 0.050186070000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.364464140000000, 0.050186070000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.364464140000000, 0.050186070000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.635535860000000, 0.949813930000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.635535860000000, 0.949813930000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.500000000000000, 0.754015570000000, 0.208309325000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.754015570000000, 0.708309325000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.500000000000000, 0.245984430000000, 0.458309325000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.500000000000000, 0.245984430000000, 0.958309325000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.500000000000000, 0.245984430000000, 0.291690675000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.500000000000000, 0.245984430000000, 0.791690675000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.364464140000000, 0.949813930000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.364464140000000, 0.949813930000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.500000000000000, 0.754015570000000, 0.041690675000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.500000000000000, 0.754015570000000, 0.541690675000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 49 coordinates: [ 0.135535860000000, 0.550186070000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.135535860000000, 0.550186070000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 51 coordinates: [ 0.864464140000000, 0.550186070000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 52 coordinates: [ 0.864464140000000, 0.550186070000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 53 coordinates: [ 0.135535860000000, 0.449813930000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 54 coordinates: [ 0.135535860000000, 0.449813930000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 55 coordinates: [ 0.000000000000000, 0.254015570000000, 0.208309325000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 56 coordinates: [ 0.000000000000000, 0.254015570000000, 0.708309325000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 57 coordinates: [ 0.000000000000000, 0.745984430000000, 0.458309325000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 58 coordinates: [ 0.000000000000000, 0.745984430000000, 0.958309325000000 ] mass: 28.085500 reduced_to: 41 - 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