# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d20ae40-2eb0-4586-85cc-726e9511be65/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 Na2Be(SiO3)2 / Fdd2 (43) / materials id 556013](https://mdr.nims.go.jp/datasets/046f4f0c-8cc2-4e6a-95e3-84457d289845) ## 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: "Fdd2" number: 43 Hall_symbol: "F 2 -2d"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, 10.590784865000000, 10.584669379999999 ] # a - [ 3.444932795000000, 0.000000000000000, 10.584669379999999 ] # b - [ 3.444932795000000, 10.590784865000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.448528000000000, 0.112486980000000, 0.899071900000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.996909060000000, 0.333048700000000, 0.187717460000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.011246380000000, 0.011246380000000, 0.488753620000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.390424640000000, 0.390424640000000, 0.609575360000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.767675220000000, 0.062282540000000, 0.916951300000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.333048700000000, 0.996909060000000, 0.482324780000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.710086880000000, 0.350928100000000, 0.137513020000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.062282540000000, 0.767675220000000, 0.253090940000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.112486980000000, 0.448528000000000, 0.539913120000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.640424640000000, 0.640424640000000, 0.859575360000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.761246380000000, 0.761246380000000, 0.238753620000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.350928100000000, 0.710086880000000, 0.801472000000000 ] mass: 22.989769 - symbol: Be # 13 coordinates: [ 0.922479090000000, 0.228593630000000, 0.741310970000000 ] mass: 9.012182 - symbol: Be # 14 coordinates: [ 0.228593630000000, 0.922479090000000, 0.107616310000000 ] mass: 9.012182 - symbol: Be # 15 coordinates: [ 0.142383690000000, 0.508689030000000, 0.021406370000000 ] mass: 9.012182 - symbol: Be # 16 coordinates: [ 0.508689030000000, 0.142383690000000, 0.327520910000000 ] mass: 9.012182 - symbol: Be # 17 coordinates: [ 0.615428140000000, 0.615428140000000, 0.384571860000000 ] mass: 9.012182 - symbol: Be # 18 coordinates: [ 0.865428140000000, 0.865428140000000, 0.634571860000000 ] mass: 9.012182 - symbol: Si # 19 coordinates: [ 0.822540180000000, 0.201983720000000, 0.310192800000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.286687680000000, 0.563852280000000, 0.413405860000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.909641110000000, 0.909641110000000, 0.090358890000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.563852280000000, 0.286687680000000, 0.736054180000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.939807200000000, 0.584716700000000, 0.427459820000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.584716700000000, 0.939807200000000, 0.048016280000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.836594140000000, 0.513945820000000, 0.963312320000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.499903350000000, 0.499903350000000, 0.000096650000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.201983720000000, 0.822540180000000, 0.665283300000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.249903350000000, 0.249903350000000, 0.750096650000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.513945820000000, 0.836594140000000, 0.686147720000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.159641110000000, 0.159641110000000, 0.340358890000000 ] mass: 28.085500 - symbol: O # 31 coordinates: [ 0.074376210000000, 0.468314530000000, 0.193525050000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.468314530000000, 0.074376210000000, 0.263784210000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.133595620000000, 0.780304680000000, 0.838874000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.002774300000000, 0.411126000000000, 0.469695320000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.686236870000000, 0.640326710000000, 0.203821090000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.787731270000000, 0.677732490000000, 0.910631170000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.046178910000000, 0.780384670000000, 0.563763130000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.780304680000000, 0.133595620000000, 0.247225700000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.747579630000000, 0.333010870000000, 0.788115110000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.780384670000000, 0.046178910000000, 0.609673290000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.986215790000000, 0.056474950000000, 0.781685470000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.668487460000000, 0.978903180000000, 0.884415740000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.640326710000000, 0.686236870000000, 0.469615330000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.461884890000000, 0.118705610000000, 0.502420370000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.411126000000000, 0.002774300000000, 0.116404380000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.365584260000000, 0.781806380000000, 0.581512540000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.806903250000000, 0.423368470000000, 0.912800350000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.107830530000000, 0.131013850000000, 0.267400550000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.339368830000000, 0.626094930000000, 0.462268730000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.978903180000000, 0.668487460000000, 0.468193620000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.982599450000000, 0.756244930000000, 0.142169470000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.131013850000000, 0.107830530000000, 0.493755070000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.333010870000000, 0.747579630000000, 0.131294390000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.677732490000000, 0.787731270000000, 0.623905070000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.118705610000000, 0.461884890000000, 0.916989130000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.781806380000000, 0.365584260000000, 0.271096820000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.311837630000000, 0.094493830000000, 0.810720310000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.626094930000000, 0.339368830000000, 0.572267510000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.756244930000000, 0.982599450000000, 0.118986150000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.393072070000000, 0.337199650000000, 0.826631530000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.056474950000000, 0.986215790000000, 0.175623790000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.094493830000000, 0.311837630000000, 0.782948230000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.439279690000000, 0.467051770000000, 0.938162370000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.337199650000000, 0.393072070000000, 0.443096750000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.423368470000000, 0.806903250000000, 0.856927930000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.467051770000000, 0.439279690000000, 0.155506170000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.145140712389427, 0.047210854188190, 0.047238131116760 ] # a* - [ 0.145140712389427, -0.047210854188190, 0.047238131116760 ] # b* - [ 0.145140712389427, 0.047210854188190, -0.047238131116760 ] # c*unit_cell: lattice: - [ 6.889865590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.181569730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.169338759999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.005779440000000, 0.173799950000000, 0.280507490000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.260383080000000, 0.092313260000000, 0.164978880000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.011246380000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.390424640000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.489616920000000, 0.842313260000000, 0.414978880000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.739616920000000, 0.907686740000000, 0.164978880000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.244220560000000, 0.923799950000000, 0.030507490000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.510383080000000, 0.157686740000000, 0.414978880000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.994220560000000, 0.826200050000000, 0.280507490000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.140424640000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.261246380000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.755779440000000, 0.076200050000000, 0.030507490000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.005779440000000, 0.673799950000000, 0.780507490000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.260383080000000, 0.592313260000000, 0.664978880000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.750000000000000, 0.250000000000000, 0.511246380000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.890424640000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.489616920000000, 0.342313260000000, 0.914978880000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.739616920000000, 0.407686740000000, 0.664978880000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.244220560000000, 0.423799950000000, 0.530507490000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.510383080000000, 0.657686740000000, 0.914978880000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 21 coordinates: [ 0.994220560000000, 0.326200050000000, 0.780507490000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.640424640000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.761246380000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 24 coordinates: [ 0.755779440000000, 0.576200050000000, 0.530507490000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 25 coordinates: [ 0.505779440000000, 0.173799950000000, 0.780507490000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.760383080000000, 0.092313260000000, 0.664978880000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.511246380000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.890424640000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 29 coordinates: [ 0.989616920000000, 0.842313260000000, 0.914978880000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.239616920000000, 0.907686740000000, 0.664978880000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 31 coordinates: [ 0.744220560000000, 0.923799950000000, 0.530507490000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.010383080000000, 0.157686740000000, 0.914978880000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 33 coordinates: [ 0.494220560000000, 0.826200050000000, 0.780507490000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.640424640000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761246380000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 36 coordinates: [ 0.255779440000000, 0.076200050000000, 0.530507490000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 37 coordinates: [ 0.505779440000000, 0.673799950000000, 0.280507490000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 38 coordinates: [ 0.760383080000000, 0.592313260000000, 0.164978880000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 39 coordinates: [ 0.250000000000000, 0.250000000000000, 0.011246380000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.390424640000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 41 coordinates: [ 0.989616920000000, 0.342313260000000, 0.414978880000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 42 coordinates: [ 0.239616920000000, 0.407686740000000, 0.164978880000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 43 coordinates: [ 0.744220560000000, 0.423799950000000, 0.030507490000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 44 coordinates: [ 0.010383080000000, 0.657686740000000, 0.414978880000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 45 coordinates: [ 0.494220560000000, 0.326200050000000, 0.280507490000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.140424640000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.261246380000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 48 coordinates: [ 0.255779440000000, 0.576200050000000, 0.030507490000000 ] mass: 22.989769 reduced_to: 12 - symbol: Be # 49 coordinates: [ 0.984952300000000, 0.831895030000000, 0.075536360000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 50 coordinates: [ 0.015047700000000, 0.168104970000000, 0.075536360000000 ] mass: 9.012182 reduced_to: 50 - symbol: Be # 51 coordinates: [ 0.265047700000000, 0.081895030000000, 0.325536360000000 ] mass: 9.012182 reduced_to: 51 - symbol: Be # 52 coordinates: [ 0.734952300000000, 0.918104970000000, 0.325536360000000 ] mass: 9.012182 reduced_to: 52 - symbol: Be # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.115428140000000 ] mass: 9.012182 reduced_to: 53 - symbol: Be # 54 coordinates: [ 0.250000000000000, 0.750000000000000, 0.365428140000000 ] mass: 9.012182 reduced_to: 54 - symbol: Be # 55 coordinates: [ 0.984952300000000, 0.331895030000000, 0.575536360000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 56 coordinates: [ 0.015047700000000, 0.668104970000000, 0.575536360000000 ] mass: 9.012182 reduced_to: 50 - symbol: Be # 57 coordinates: [ 0.265047700000000, 0.581895030000000, 0.825536360000000 ] mass: 9.012182 reduced_to: 51 - symbol: Be # 58 coordinates: [ 0.734952300000000, 0.418104970000000, 0.825536360000000 ] mass: 9.012182 reduced_to: 52 - symbol: Be # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.615428140000000 ] mass: 9.012182 reduced_to: 53 - symbol: Be # 60 coordinates: [ 0.250000000000000, 0.250000000000000, 0.865428140000000 ] mass: 9.012182 reduced_to: 54 - symbol: Be # 61 coordinates: [ 0.484952300000000, 0.831895030000000, 0.575536360000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 62 coordinates: [ 0.515047700000000, 0.168104970000000, 0.575536360000000 ] mass: 9.012182 reduced_to: 50 - symbol: Be # 63 coordinates: [ 0.765047700000000, 0.081895030000000, 0.825536360000000 ] mass: 9.012182 reduced_to: 51 - symbol: Be # 64 coordinates: [ 0.234952300000000, 0.918104970000000, 0.825536360000000 ] mass: 9.012182 reduced_to: 52 - symbol: Be # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615428140000000 ] mass: 9.012182 reduced_to: 53 - symbol: Be # 66 coordinates: [ 0.750000000000000, 0.750000000000000, 0.865428140000000 ] mass: 9.012182 reduced_to: 54 - symbol: Be # 67 coordinates: [ 0.484952300000000, 0.331895030000000, 0.075536360000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 68 coordinates: [ 0.515047700000000, 0.668104970000000, 0.075536360000000 ] mass: 9.012182 reduced_to: 50 - symbol: Be # 69 coordinates: [ 0.765047700000000, 0.581895030000000, 0.325536360000000 ] mass: 9.012182 reduced_to: 51 - symbol: Be # 70 coordinates: [ 0.234952300000000, 0.418104970000000, 0.325536360000000 ] mass: 9.012182 reduced_to: 52 - symbol: Be # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.115428140000000 ] mass: 9.012182 reduced_to: 53 - symbol: Be # 72 coordinates: [ 0.750000000000000, 0.250000000000000, 0.365428140000000 ] mass: 9.012182 reduced_to: 54 - symbol: Si # 73 coordinates: [ 0.256088260000000, 0.066366490000000, 0.012261950000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.988629070000000, 0.850046770000000, 0.425269980000000 ] mass: 28.085500 reduced_to: 74 - symbol: Si # 75 coordinates: [ 0.500000000000000, 0.000000000000000, 0.409641110000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 76 coordinates: [ 0.011370930000000, 0.149953230000000, 0.425269980000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 77 coordinates: [ 0.506088260000000, 0.183633510000000, 0.262261950000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.493911740000000, 0.816366490000000, 0.262261950000000 ] mass: 28.085500 reduced_to: 78 - symbol: Si # 79 coordinates: [ 0.238629070000000, 0.899953230000000, 0.175269980000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 80 coordinates: [ 0.250000000000000, 0.750000000000000, 0.999903350000000 ] mass: 28.085500 reduced_to: 80 - symbol: Si # 81 coordinates: [ 0.743911740000000, 0.933633510000000, 0.012261950000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249903350000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 83 coordinates: [ 0.761370930000000, 0.100046770000000, 0.175269980000000 ] mass: 28.085500 reduced_to: 83 - symbol: Si # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.159641110000000 ] mass: 28.085500 reduced_to: 84 - symbol: Si # 85 coordinates: [ 0.256088260000000, 0.566366490000000, 0.512261950000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 86 coordinates: [ 0.988629070000000, 0.350046770000000, 0.925269980000000 ] mass: 28.085500 reduced_to: 74 - symbol: Si # 87 coordinates: [ 0.500000000000000, 0.500000000000000, 0.909641110000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 88 coordinates: [ 0.011370930000000, 0.649953230000000, 0.925269980000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 89 coordinates: [ 0.506088260000000, 0.683633510000000, 0.762261950000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 90 coordinates: [ 0.493911740000000, 0.316366490000000, 0.762261950000000 ] mass: 28.085500 reduced_to: 78 - symbol: Si # 91 coordinates: [ 0.238629070000000, 0.399953230000000, 0.675269980000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 92 coordinates: [ 0.250000000000000, 0.250000000000000, 0.499903350000000 ] mass: 28.085500 reduced_to: 80 - symbol: Si # 93 coordinates: [ 0.743911740000000, 0.433633510000000, 0.512261950000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749903350000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 95 coordinates: [ 0.761370930000000, 0.600046770000000, 0.675269980000000 ] mass: 28.085500 reduced_to: 83 - symbol: Si # 96 coordinates: [ 0.750000000000000, 0.250000000000000, 0.659641110000000 ] mass: 28.085500 reduced_to: 84 - 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