# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3a3512e-a9c2-43c6-8826-7ff8ebd8043a/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 SiO2 / I4_1/amd (141) / materials id 600078](https://mdr.nims.go.jp/datasets/b65a8871-c911-43dd-bcfa-3ea85ec675a2) ## 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/amd" number: 141 Hall_symbol: "I 4bw 2bw -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: - [ -3.592562160000000, 3.592562160000000, 21.114718504999999 ] # a - [ 3.592562160000000, -3.592562160000000, 21.114718504999999 ] # b - [ 3.592562160000000, 3.592562160000000, -21.114718504999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.188856770000000, 0.895244850000000, 0.706388080000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.645244850000000, 0.438856770000000, 0.206388080000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.232468690000000, 0.438856770000000, 0.793611920000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.561143230000000, 0.767531310000000, 0.206388080000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.561143230000000, 0.354755150000000, 0.793611920000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.188856770000000, 0.482468690000000, 0.293611920000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.517531310000000, 0.811143230000000, 0.706388080000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.104755150000000, 0.811143230000000, 0.293611920000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.867996320000000, 0.087138010000000, 0.780858310000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.837138010000000, 0.556279700000000, 0.719141690000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.837138010000000, 0.117996320000000, 0.280858310000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.882003680000000, 0.162861990000000, 0.719141690000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.443720300000000, 0.162861990000000, 0.280858310000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.306279700000000, 0.087138010000000, 0.219141690000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.912861990000000, 0.693720300000000, 0.780858310000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.912861990000000, 0.132003680000000, 0.219141690000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: O # 19 coordinates: [ 0.227296830000000, 0.910660370000000, 0.683363540000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.660660370000000, 0.477296830000000, 0.183363540000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.293933290000000, 0.477296830000000, 0.816636460000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.522703170000000, 0.706066710000000, 0.183363540000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.522703170000000, 0.339339630000000, 0.816636460000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.227296830000000, 0.543933290000000, 0.316636460000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.456066710000000, 0.772703170000000, 0.683363540000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.089339630000000, 0.772703170000000, 0.316636460000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.364093100000000, 0.993663110000000, 0.001835910000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.743663110000000, 0.241827200000000, 0.129570010000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.112257190000000, 0.614093100000000, 0.870429990000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.385906900000000, 0.887742810000000, 0.129570010000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.758172800000000, 0.256336890000000, 0.870429990000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.991827200000000, 0.362257190000000, 0.998164090000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.637742810000000, 0.008172800000000, 0.001835910000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.006336890000000, 0.635906900000000, 0.998164090000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.385906900000000, 0.256336890000000, 0.498164090000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.006336890000000, 0.008172800000000, 0.370429990000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.637742810000000, 0.635906900000000, 0.629570010000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.364093100000000, 0.362257190000000, 0.370429990000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.991827200000000, 0.993663110000000, 0.629570010000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.758172800000000, 0.887742810000000, 0.501835910000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.112257190000000, 0.241827200000000, 0.498164090000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.743663110000000, 0.614093100000000, 0.501835910000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.172922830000000, 0.672922830000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.422922830000000, 0.422922830000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.577077170000000, 0.577077170000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.327077170000000, 0.827077170000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.078844260000000, 0.078844260000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.828844260000000, 0.328844260000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.671155740000000, 0.171155740000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.921155740000000, 0.921155740000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.139176436685510, 0.023680164141502 ] # a* - [ 0.139176436685510, 0.000000000000000, 0.023680164141502 ] # b* - [ 0.139176436685510, 0.139176436685510, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.185124320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.185124320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 42.229437009999998 ] # c points: - symbol: Si # 1 coordinates: [ 0.706388080000000, 0.000000000000000, 0.188856770000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.206388080000000, 0.438856770000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.793611920000000, 0.438856770000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.706388080000000, 0.500000000000000, 0.061143230000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.293611920000000, 0.500000000000000, 0.061143230000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.293611920000000, 0.000000000000000, 0.188856770000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.206388080000000, 0.311143230000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.793611920000000, 0.311143230000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.780858310000000, 0.087138010000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.219141690000000, 0.500000000000000, 0.337138010000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.780858310000000, 0.500000000000000, 0.337138010000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.719141690000000, 0.162861990000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.280858310000000, 0.162861990000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.219141690000000, 0.087138010000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.280858310000000, 0.500000000000000, 0.412861990000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.719141690000000, 0.500000000000000, 0.412861990000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.206388080000000, 0.500000000000000, 0.688856770000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.706388080000000, 0.938856770000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.293611920000000, 0.938856770000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 22 coordinates: [ 0.206388080000000, 0.000000000000000, 0.561143230000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 23 coordinates: [ 0.793611920000000, 0.000000000000000, 0.561143230000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 24 coordinates: [ 0.793611920000000, 0.500000000000000, 0.688856770000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.706388080000000, 0.811143230000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.293611920000000, 0.811143230000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 27 coordinates: [ 0.500000000000000, 0.280858310000000, 0.587138010000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 28 coordinates: [ 0.719141690000000, 0.000000000000000, 0.837138010000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 29 coordinates: [ 0.280858310000000, 0.000000000000000, 0.837138010000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.219141690000000, 0.662861990000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 31 coordinates: [ 0.500000000000000, 0.780858310000000, 0.662861990000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.719141690000000, 0.587138010000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 33 coordinates: [ 0.780858310000000, 0.000000000000000, 0.912861990000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 34 coordinates: [ 0.219141690000000, 0.000000000000000, 0.912861990000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: O # 37 coordinates: [ 0.683363540000000, 0.000000000000000, 0.227296830000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.183363540000000, 0.477296830000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.816636460000000, 0.477296830000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.683363540000000, 0.500000000000000, 0.022703170000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.316636460000000, 0.500000000000000, 0.022703170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.316636460000000, 0.000000000000000, 0.227296830000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.500000000000000, 0.183363540000000, 0.272703170000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.816636460000000, 0.272703170000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.815702960000000, 0.186132950000000, 0.177960150000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.813867050000000, 0.315702960000000, 0.427960150000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.186132950000000, 0.684297040000000, 0.427960150000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.815702960000000, 0.313867050000000, 0.072039850000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.184297040000000, 0.686132950000000, 0.072039850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.184297040000000, 0.813867050000000, 0.177960150000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.686132950000000, 0.315702960000000, 0.322039850000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.313867050000000, 0.684297040000000, 0.322039850000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.184297040000000, 0.313867050000000, 0.072039850000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.686132950000000, 0.684297040000000, 0.322039850000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.313867050000000, 0.315702960000000, 0.322039850000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.184297040000000, 0.186132950000000, 0.177960150000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.815702960000000, 0.813867050000000, 0.177960150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.815702960000000, 0.686132950000000, 0.072039850000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.813867050000000, 0.684297040000000, 0.427960150000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.186132950000000, 0.315702960000000, 0.427960150000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.500000000000000, 0.000000000000000, 0.172922830000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.422922830000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.500000000000000, 0.500000000000000, 0.077077170000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.327077170000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.078844260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.000000000000000, 0.500000000000000, 0.328844260000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.171155740000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.421155740000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.183363540000000, 0.500000000000000, 0.727296830000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.683363540000000, 0.977296830000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 75 coordinates: [ 0.500000000000000, 0.316636460000000, 0.977296830000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 76 coordinates: [ 0.183363540000000, 0.000000000000000, 0.522703170000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 77 coordinates: [ 0.816636460000000, 0.000000000000000, 0.522703170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 78 coordinates: [ 0.816636460000000, 0.500000000000000, 0.727296830000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.683363540000000, 0.772703170000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.316636460000000, 0.772703170000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 81 coordinates: [ 0.315702960000000, 0.686132950000000, 0.677960150000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 82 coordinates: [ 0.313867050000000, 0.815702960000000, 0.927960150000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 83 coordinates: [ 0.686132950000000, 0.184297040000000, 0.927960150000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 84 coordinates: [ 0.315702960000000, 0.813867050000000, 0.572039850000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 85 coordinates: [ 0.684297040000000, 0.186132950000000, 0.572039850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 86 coordinates: [ 0.684297040000000, 0.313867050000000, 0.677960150000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 87 coordinates: [ 0.186132950000000, 0.815702960000000, 0.822039850000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 88 coordinates: [ 0.813867050000000, 0.184297040000000, 0.822039850000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 89 coordinates: [ 0.684297040000000, 0.813867050000000, 0.572039850000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 90 coordinates: [ 0.186132950000000, 0.184297040000000, 0.822039850000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 91 coordinates: [ 0.813867050000000, 0.815702960000000, 0.822039850000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 92 coordinates: [ 0.684297040000000, 0.686132950000000, 0.677960150000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 93 coordinates: [ 0.315702960000000, 0.313867050000000, 0.677960150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.315702960000000, 0.186132950000000, 0.572039850000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 95 coordinates: [ 0.313867050000000, 0.184297040000000, 0.927960150000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 96 coordinates: [ 0.686132950000000, 0.815702960000000, 0.927960150000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.500000000000000, 0.672922830000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.500000000000000, 0.922922830000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.577077170000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 100 coordinates: [ 0.000000000000000, 0.500000000000000, 0.827077170000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.500000000000000, 0.578844260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.828844260000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 103 coordinates: [ 0.500000000000000, 0.000000000000000, 0.671155740000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 104 coordinates: [ 0.000000000000000, 0.000000000000000, 0.921155740000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 105 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 72supercell: lattice: - [ 7.185124320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.185124320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 42.229437009999998 ] # c points: - symbol: Si # 1 coordinates: [ 0.706388080000000, 0.000000000000000, 0.188856770000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.206388080000000, 0.438856770000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.793611920000000, 0.438856770000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.706388080000000, 0.500000000000000, 0.061143230000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.293611920000000, 0.500000000000000, 0.061143230000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.293611920000000, 0.000000000000000, 0.188856770000000 ] mass: 28.085500 reduced_to: 6 - 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