# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd499cfc-9705-48be-b79f-fd6e97d300d8/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 Na2Ca3Si3O10 / C2/c (15) / materials id 556679](https://mdr.nims.go.jp/datasets/c7f5d906-ce14-44aa-a770-3549d99a0816) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.142689030000000, -2.564492165000000, -0.001627630000000 ] # a - [ 8.142689030000000, 2.564492165000000, -0.001627630000000 ] # b - [ -0.665637110000000, 0.000000000000000, 11.291180870000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.723384490000000, 0.187282790000000, 0.034378830000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.187282790000000, 0.723384490000000, 0.534378830000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.812717210000000, 0.276615510000000, 0.465621170000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.276615510000000, 0.812717210000000, 0.965621170000000 ] mass: 22.989769 - symbol: Ca # 5 coordinates: [ 0.083908770000000, 0.611255130000000, 0.792475500000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.611255130000000, 0.083908770000000, 0.292475500000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.388744870000000, 0.916091230000000, 0.707524500000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.916091230000000, 0.388744870000000, 0.207524500000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Si # 11 coordinates: [ 0.202624960000000, 0.797375040000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.797375040000000, 0.202624960000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.159440620000000, 0.536384380000000, 0.103412350000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.536384380000000, 0.159440620000000, 0.603412350000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.840559380000000, 0.463615620000000, 0.896587650000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.463615620000000, 0.840559380000000, 0.396587650000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.159255130000000, 0.152751890000000, 0.890136640000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.582039290000000, 0.703510090000000, 0.527366870000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.922241160000000, 0.990388460000000, 0.849518040000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.009611540000000, 0.077758840000000, 0.650481960000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.484104870000000, 0.651606430000000, 0.314218180000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.417960710000000, 0.296489910000000, 0.472633130000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.515895130000000, 0.348393570000000, 0.685781820000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.703510090000000, 0.582039290000000, 0.027366870000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.296489910000000, 0.417960710000000, 0.972633130000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.847248110000000, 0.840744870000000, 0.609863360000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.990388460000000, 0.922241160000000, 0.349518040000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.306277360000000, 0.237805260000000, 0.662790440000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.840744870000000, 0.847248110000000, 0.109863360000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.152751890000000, 0.159255130000000, 0.390136640000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.348393570000000, 0.515895130000000, 0.185781820000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.762194740000000, 0.693722640000000, 0.837209560000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.237805260000000, 0.306277360000000, 0.162790440000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.077758840000000, 0.009611540000000, 0.150481960000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.651606430000000, 0.484104870000000, 0.814218180000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.693722640000000, 0.762194740000000, 0.337209560000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.061405500091664, -0.194970375353048, 0.003619973861877 ] # a* - [ 0.061405500091664, 0.194970375353048, 0.003619973861877 ] # b* - [ 0.000017703273956, 0.000000000000000, 0.088565739533328 ] # c*unit_cell: lattice: - [ 16.285378059999999, 0.000000000000000, -0.003255260000000 ] # a - [ 0.000000000000000, 5.128984330000000, 0.000000000000000 ] # b - [ -0.665637110000000, 0.000000000000000, 11.291180870000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.955333640000000, 0.231949150000000, 0.034378830000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.955333640000000, 0.768050850000000, 0.534378830000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.544666360000000, 0.731949150000000, 0.465621170000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.544666360000000, 0.268050850000000, 0.965621170000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.455333640000000, 0.731949150000000, 0.034378830000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.455333640000000, 0.268050850000000, 0.534378830000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.044666360000000, 0.231949150000000, 0.465621170000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.044666360000000, 0.768050850000000, 0.965621170000000 ] mass: 22.989769 reduced_to: 4 - symbol: Ca # 9 coordinates: [ 0.847581950000000, 0.763673180000000, 0.792475500000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.847581950000000, 0.236326820000000, 0.292475500000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.652418050000000, 0.263673180000000, 0.707524500000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.652418050000000, 0.736326820000000, 0.207524500000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.347581950000000, 0.263673180000000, 0.792475500000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 16 coordinates: [ 0.347581950000000, 0.736326820000000, 0.292475500000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 18 coordinates: [ 0.152418050000000, 0.763673180000000, 0.707524500000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 19 coordinates: [ 0.152418050000000, 0.236326820000000, 0.207524500000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 20 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 14 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.297375040000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.702624960000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.847912500000000, 0.688471880000000, 0.103412350000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.847912500000000, 0.311528120000000, 0.603412350000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.652087500000000, 0.811528120000000, 0.896587650000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.652087500000000, 0.188471880000000, 0.396587650000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.797375040000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 28 coordinates: [ 0.000000000000000, 0.202624960000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 29 coordinates: [ 0.347912500000000, 0.188471880000000, 0.103412350000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 30 coordinates: [ 0.347912500000000, 0.811528120000000, 0.603412350000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 31 coordinates: [ 0.152087500000000, 0.311528120000000, 0.896587650000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.152087500000000, 0.688471880000000, 0.396587650000000 ] mass: 28.085500 reduced_to: 26 - symbol: O # 33 coordinates: [ 0.656003510000000, 0.496748380000000, 0.890136640000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.642774690000000, 0.060735400000000, 0.527366870000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.956314810000000, 0.034073650000000, 0.849518040000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.543685190000000, 0.534073650000000, 0.650481960000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.567855650000000, 0.083750780000000, 0.314218180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.857225310000000, 0.439264600000000, 0.472633130000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.932144350000000, 0.416249220000000, 0.685781820000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.642774690000000, 0.939264600000000, 0.027366870000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.857225310000000, 0.560735400000000, 0.972633130000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.843996490000000, 0.996748380000000, 0.609863360000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.956314810000000, 0.965926350000000, 0.349518040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.772041310000000, 0.465763950000000, 0.662790440000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.843996490000000, 0.003251620000000, 0.109863360000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.656003510000000, 0.503251620000000, 0.390136640000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.932144350000000, 0.583750780000000, 0.185781820000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.727958690000000, 0.965763950000000, 0.837209560000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.772041310000000, 0.534236050000000, 0.162790440000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.543685190000000, 0.465926350000000, 0.150481960000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.567855650000000, 0.916249220000000, 0.814218180000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.727958690000000, 0.034236050000000, 0.337209560000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.156003510000000, 0.996748380000000, 0.890136640000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 54 coordinates: [ 0.142774690000000, 0.560735400000000, 0.527366870000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 55 coordinates: [ 0.456314810000000, 0.534073650000000, 0.849518040000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 56 coordinates: [ 0.043685190000000, 0.034073650000000, 0.650481960000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 57 coordinates: [ 0.067855650000000, 0.583750780000000, 0.314218180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 58 coordinates: [ 0.357225310000000, 0.939264600000000, 0.472633130000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 59 coordinates: [ 0.432144350000000, 0.916249220000000, 0.685781820000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 60 coordinates: [ 0.142774690000000, 0.439264600000000, 0.027366870000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 61 coordinates: [ 0.357225310000000, 0.060735400000000, 0.972633130000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 62 coordinates: [ 0.343996490000000, 0.496748380000000, 0.609863360000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 63 coordinates: [ 0.456314810000000, 0.465926350000000, 0.349518040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 64 coordinates: [ 0.272041310000000, 0.965763950000000, 0.662790440000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 65 coordinates: [ 0.343996490000000, 0.503251620000000, 0.109863360000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 66 coordinates: [ 0.156003510000000, 0.003251620000000, 0.390136640000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 67 coordinates: [ 0.432144350000000, 0.083750780000000, 0.185781820000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 68 coordinates: [ 0.227958690000000, 0.465763950000000, 0.837209560000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 69 coordinates: [ 0.272041310000000, 0.034236050000000, 0.162790440000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 70 coordinates: [ 0.043685190000000, 0.965926350000000, 0.150481960000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 71 coordinates: [ 0.067855650000000, 0.416249220000000, 0.814218180000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 72 coordinates: [ 0.227958690000000, 0.534236050000000, 0.337209560000000 ] mass: 15.999400 reduced_to: 52supercell: lattice: - [ 16.285378059999999, 0.000000000000000, -0.003255260000000 ] # a - [ 0.000000000000000, 10.257968660000000, 0.000000000000000 ] # b - [ -0.665637110000000, 0.000000000000000, 11.291180870000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.955333640000000, 0.115974575000000, 0.034378830000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.955333640000000, 0.615974575000000, 0.034378830000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.955333640000000, 0.384025425000000, 0.534378830000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.955333640000000, 0.884025425000000, 0.534378830000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.544666360000000, 0.365974575000000, 0.465621170000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.544666360000000, 0.865974575000000, 0.465621170000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.544666360000000, 0.134025425000000, 0.965621170000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.544666360000000, 0.634025425000000, 0.965621170000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.455333640000000, 0.365974575000000, 0.034378830000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.455333640000000, 0.865974575000000, 0.034378830000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.455333640000000, 0.134025425000000, 0.534378830000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.455333640000000, 0.634025425000000, 0.534378830000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 13 coordinates: [ 0.044666360000000, 0.115974575000000, 0.465621170000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.044666360000000, 0.615974575000000, 0.465621170000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.044666360000000, 0.384025425000000, 0.965621170000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.044666360000000, 0.884025425000000, 0.965621170000000 ] mass: 22.989769 reduced_to: 7 - symbol: Ca # 17 coordinates: [ 0.847581950000000, 0.381836590000000, 0.792475500000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.847581950000000, 0.881836590000000, 0.792475500000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.847581950000000, 0.118163410000000, 0.292475500000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.847581950000000, 0.618163410000000, 0.292475500000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.652418050000000, 0.131836590000000, 0.707524500000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.652418050000000, 0.631836590000000, 0.707524500000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 25 coordinates: [ 0.652418050000000, 0.368163410000000, 0.207524500000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.652418050000000, 0.868163410000000, 0.207524500000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 28 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 29 coordinates: [ 0.347581950000000, 0.131836590000000, 0.792475500000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 30 coordinates: [ 0.347581950000000, 0.631836590000000, 0.792475500000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 31 coordinates: [ 0.347581950000000, 0.368163410000000, 0.292475500000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 32 coordinates: [ 0.347581950000000, 0.868163410000000, 0.292475500000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 33 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 34 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 35 coordinates: [ 0.152418050000000, 0.381836590000000, 0.707524500000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 36 coordinates: [ 0.152418050000000, 0.881836590000000, 0.707524500000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 37 coordinates: [ 0.152418050000000, 0.118163410000000, 0.207524500000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 38 coordinates: [ 0.152418050000000, 0.618163410000000, 0.207524500000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 39 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 40 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 27 - symbol: Si # 41 coordinates: [ 0.500000000000000, 0.148687520000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.500000000000000, 0.648687520000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.500000000000000, 0.351312480000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.500000000000000, 0.851312480000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.847912500000000, 0.344235940000000, 0.103412350000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.847912500000000, 0.844235940000000, 0.103412350000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.847912500000000, 0.155764060000000, 0.603412350000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.847912500000000, 0.655764060000000, 0.603412350000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 49 coordinates: [ 0.652087500000000, 0.405764060000000, 0.896587650000000 ] mass: 28.085500 reduced_to: 49 - 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