# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a35f143a-3376-4415-94c6-c1552c0ac31d/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 CsSi / I4_1/acd (142) / materials id 866482](https://mdr.nims.go.jp/datasets/41fa67a7-d275-476d-8233-8de503e7fdef) ## 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: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"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: - [ -5.593217165000000, 5.593217165000000, 9.094681220000000 ] # a - [ 5.593217165000000, -5.593217165000000, 9.094681220000000 ] # b - [ 5.593217165000000, 5.593217165000000, -9.094681220000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.625000000000000, 0.233735680000000, 0.108735680000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.125000000000000, 0.516264320000000, 0.891264320000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.983735680000000, 0.375000000000000, 0.108735680000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.266264320000000, 0.875000000000000, 0.891264320000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.483735680000000, 0.375000000000000, 0.608735680000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.766264320000000, 0.875000000000000, 0.391264320000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.625000000000000, 0.733735680000000, 0.608735680000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.125000000000000, 0.016264320000000, 0.391264320000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.120255450000000, 0.379744550000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.879744550000000, 0.620255450000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.370255450000000, 0.370255450000000, 0.240510900000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.129744550000000, 0.129744550000000, 0.759489100000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.629744550000000, 0.870255450000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.870255450000000, 0.629744550000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.379744550000000, 0.879744550000000, 0.259489100000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.620255450000000, 0.120255450000000, 0.740510900000000 ] mass: 132.905452 - symbol: Si # 17 coordinates: [ 0.353923620000000, 0.889170680000000, 0.649296800000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.239873880000000, 0.704626820000000, 0.350703200000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.010126120000000, 0.860829320000000, 0.964752940000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.896076380000000, 0.045373180000000, 0.035247060000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.795373180000000, 0.260126120000000, 0.649296800000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.610829320000000, 0.146076380000000, 0.350703200000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.454626820000000, 0.603923620000000, 0.964752940000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.639170680000000, 0.489873880000000, 0.035247060000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.396076380000000, 0.360829320000000, 0.850703200000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.510126120000000, 0.545373180000000, 0.149296800000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.739873880000000, 0.389170680000000, 0.535247060000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.853923620000000, 0.204626820000000, 0.464752940000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.954626820000000, 0.989873880000000, 0.850703200000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.139170680000000, 0.103923620000000, 0.149296800000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.295373180000000, 0.646076380000000, 0.535247060000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.110829320000000, 0.760126120000000, 0.464752940000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.089393990122320, 0.054977188084444 ] # a* - [ 0.089393990122320, 0.000000000000000, 0.054977188084444 ] # b* - [ 0.089393990122320, 0.089393990122320, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.186434330000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.186434330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.189362440000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.858735680000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.141264320000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.358735680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.641264320000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.858735680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.250000000000000, 0.141264320000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.858735680000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.641264320000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.879744550000000, 0.620255450000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.120255450000000, 0.379744550000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.620255450000000, 0.620255450000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.379744550000000, 0.379744550000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.120255450000000, 0.879744550000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.879744550000000, 0.120255450000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.379744550000000, 0.879744550000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.620255450000000, 0.120255450000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.358735680000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.641264320000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.858735680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.141264320000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.358735680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.641264320000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 23 coordinates: [ 0.358735680000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 24 coordinates: [ 0.141264320000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 25 coordinates: [ 0.379744550000000, 0.120255450000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 26 coordinates: [ 0.620255450000000, 0.879744550000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 27 coordinates: [ 0.120255450000000, 0.120255450000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 28 coordinates: [ 0.879744550000000, 0.879744550000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 29 coordinates: [ 0.620255450000000, 0.379744550000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 30 coordinates: [ 0.379744550000000, 0.620255450000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 31 coordinates: [ 0.879744550000000, 0.379744550000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 32 coordinates: [ 0.120255450000000, 0.620255450000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Si # 33 coordinates: [ 0.092271930000000, 0.557024870000000, 0.796898750000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.907728070000000, 0.442975130000000, 0.796898750000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.407728070000000, 0.557024870000000, 0.453101250000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.592271930000000, 0.442975130000000, 0.453101250000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.557024870000000, 0.092271930000000, 0.703101250000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.442975130000000, 0.907728070000000, 0.703101250000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.057024870000000, 0.907728070000000, 0.546898750000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.942975130000000, 0.092271930000000, 0.546898750000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.907728070000000, 0.942975130000000, 0.453101250000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.092271930000000, 0.057024870000000, 0.453101250000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.592271930000000, 0.942975130000000, 0.796898750000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.407728070000000, 0.057024870000000, 0.796898750000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.442975130000000, 0.407728070000000, 0.546898750000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.557024870000000, 0.592271930000000, 0.546898750000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.942975130000000, 0.592271930000000, 0.703101250000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.057024870000000, 0.407728070000000, 0.703101250000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.592271930000000, 0.057024870000000, 0.296898750000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.407728070000000, 0.942975130000000, 0.296898750000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 51 coordinates: [ 0.907728070000000, 0.057024870000000, 0.953101250000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 52 coordinates: [ 0.092271930000000, 0.942975130000000, 0.953101250000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 53 coordinates: [ 0.057024870000000, 0.592271930000000, 0.203101250000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 54 coordinates: [ 0.942975130000000, 0.407728070000000, 0.203101250000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 55 coordinates: [ 0.557024870000000, 0.407728070000000, 0.046898750000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 56 coordinates: [ 0.442975130000000, 0.592271930000000, 0.046898750000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 57 coordinates: [ 0.407728070000000, 0.442975130000000, 0.953101250000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 58 coordinates: [ 0.592271930000000, 0.557024870000000, 0.953101250000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 59 coordinates: [ 0.092271930000000, 0.442975130000000, 0.296898750000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 60 coordinates: [ 0.907728070000000, 0.557024870000000, 0.296898750000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 61 coordinates: [ 0.942975130000000, 0.907728070000000, 0.046898750000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 62 coordinates: [ 0.057024870000000, 0.092271930000000, 0.046898750000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 63 coordinates: [ 0.442975130000000, 0.092271930000000, 0.203101250000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 64 coordinates: [ 0.557024870000000, 0.907728070000000, 0.203101250000000 ] mass: 28.085500 reduced_to: 48supercell: lattice: - [ 11.186434330000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.186434330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.189362440000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.858735680000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.141264320000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.358735680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.641264320000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.858735680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.250000000000000, 0.141264320000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.858735680000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.641264320000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.879744550000000, 0.620255450000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.120255450000000, 0.379744550000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.620255450000000, 0.620255450000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.379744550000000, 0.379744550000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.120255450000000, 0.879744550000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.879744550000000, 0.120255450000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.379744550000000, 0.879744550000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.620255450000000, 0.120255450000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.358735680000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.641264320000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.858735680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.141264320000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.358735680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.641264320000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 23 coordinates: [ 0.358735680000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 24 coordinates: [ 0.141264320000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 25 coordinates: [ 0.379744550000000, 0.120255450000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 26 coordinates: [ 0.620255450000000, 0.879744550000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 27 coordinates: [ 0.120255450000000, 0.120255450000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 28 coordinates: [ 0.879744550000000, 0.879744550000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 29 coordinates: [ 0.620255450000000, 0.379744550000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 30 coordinates: [ 0.379744550000000, 0.620255450000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 31 coordinates: [ 0.879744550000000, 0.379744550000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 32 coordinates: [ 0.120255450000000, 0.620255450000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Si # 33 coordinates: [ 0.092271930000000, 0.557024870000000, 0.796898750000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.907728070000000, 0.442975130000000, 0.796898750000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.407728070000000, 0.557024870000000, 0.453101250000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.592271930000000, 0.442975130000000, 0.453101250000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.557024870000000, 0.092271930000000, 0.703101250000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.442975130000000, 0.907728070000000, 0.703101250000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.057024870000000, 0.907728070000000, 0.546898750000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.942975130000000, 0.092271930000000, 0.546898750000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.907728070000000, 0.942975130000000, 0.453101250000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.092271930000000, 0.057024870000000, 0.453101250000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.592271930000000, 0.942975130000000, 0.796898750000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.407728070000000, 0.057024870000000, 0.796898750000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.442975130000000, 0.407728070000000, 0.546898750000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.557024870000000, 0.592271930000000, 0.546898750000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.942975130000000, 0.592271930000000, 0.703101250000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.057024870000000, 0.407728070000000, 0.703101250000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.592271930000000, 0.057024870000000, 0.296898750000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.407728070000000, 0.942975130000000, 0.296898750000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 51 coordinates: [ 0.907728070000000, 0.057024870000000, 0.953101250000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 52 coordinates: [ 0.092271930000000, 0.942975130000000, 0.953101250000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 53 coordinates: [ 0.057024870000000, 0.592271930000000, 0.203101250000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 54 coordinates: [ 0.942975130000000, 0.407728070000000, 0.203101250000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 55 coordinates: [ 0.557024870000000, 0.407728070000000, 0.046898750000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 56 coordinates: [ 0.442975130000000, 0.592271930000000, 0.046898750000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 57 coordinates: [ 0.407728070000000, 0.442975130000000, 0.953101250000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 58 coordinates: [ 0.592271930000000, 0.557024870000000, 0.953101250000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 59 coordinates: [ 0.092271930000000, 0.442975130000000, 0.296898750000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 60 coordinates: [ 0.907728070000000, 0.557024870000000, 0.296898750000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 61 coordinates: [ 0.942975130000000, 0.907728070000000, 0.046898750000000 ] mass: 28.085500 reduced_to: 45 - 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