# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8fd2319-ceeb-49f9-95aa-3fc9f28b7586/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 K7LiSi8 / Pa-3 (205) / materials id 3949](https://mdr.nims.go.jp/datasets/0b92ba26-4272-4c38-8805-76b938940d81) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.418714050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.418714050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.418714050000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Si # 5 coordinates: [ 0.198788720000000, 0.567288180000000, 0.947335170000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.947335170000000, 0.198788720000000, 0.567288180000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.801211280000000, 0.067288180000000, 0.552664830000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.301211280000000, 0.432711820000000, 0.447335170000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.552664830000000, 0.801211280000000, 0.067288180000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.432711820000000, 0.447335170000000, 0.301211280000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.067288180000000, 0.552664830000000, 0.801211280000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.567288180000000, 0.947335170000000, 0.198788720000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.067288180000000, 0.947335170000000, 0.301211280000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.301211280000000, 0.067288180000000, 0.947335170000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.947335170000000, 0.301211280000000, 0.067288180000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.552664830000000, 0.698788720000000, 0.567288180000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.801211280000000, 0.432711820000000, 0.052664830000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.447335170000000, 0.301211280000000, 0.432711820000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.198788720000000, 0.932711820000000, 0.447335170000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.698788720000000, 0.567288180000000, 0.552664830000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.447335170000000, 0.198788720000000, 0.932711820000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.567288180000000, 0.552664830000000, 0.698788720000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.932711820000000, 0.447335170000000, 0.198788720000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.432711820000000, 0.052664830000000, 0.801211280000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.303810580000000, 0.303810580000000, 0.303810580000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.196189420000000, 0.696189420000000, 0.803810580000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.803810580000000, 0.196189420000000, 0.696189420000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.696189420000000, 0.803810580000000, 0.196189420000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.696189420000000, 0.696189420000000, 0.696189420000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.803810580000000, 0.303810580000000, 0.196189420000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.196189420000000, 0.803810580000000, 0.303810580000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.303810580000000, 0.196189420000000, 0.803810580000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.052664830000000, 0.698788720000000, 0.932711820000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.698788720000000, 0.932711820000000, 0.052664830000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.052664830000000, 0.801211280000000, 0.432711820000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.932711820000000, 0.052664830000000, 0.698788720000000 ] mass: 28.085500 - symbol: K # 37 coordinates: [ 0.273936550000000, 0.810508670000000, 0.043554510000000 ] mass: 39.098300 - symbol: K # 38 coordinates: [ 0.043554510000000, 0.273936550000000, 0.810508670000000 ] mass: 39.098300 - symbol: K # 39 coordinates: [ 0.726063450000000, 0.310508670000000, 0.456445490000000 ] mass: 39.098300 - symbol: K # 40 coordinates: [ 0.226063450000000, 0.189491330000000, 0.543554510000000 ] mass: 39.098300 - symbol: K # 41 coordinates: [ 0.456445490000000, 0.726063450000000, 0.310508670000000 ] mass: 39.098300 - symbol: K # 42 coordinates: [ 0.189491330000000, 0.543554510000000, 0.226063450000000 ] mass: 39.098300 - symbol: K # 43 coordinates: [ 0.310508670000000, 0.456445490000000, 0.726063450000000 ] mass: 39.098300 - symbol: K # 44 coordinates: [ 0.810508670000000, 0.043554510000000, 0.273936550000000 ] mass: 39.098300 - symbol: K # 45 coordinates: [ 0.310508670000000, 0.043554510000000, 0.226063450000000 ] mass: 39.098300 - symbol: K # 46 coordinates: [ 0.226063450000000, 0.310508670000000, 0.043554510000000 ] mass: 39.098300 - symbol: K # 47 coordinates: [ 0.043554510000000, 0.226063450000000, 0.310508670000000 ] mass: 39.098300 - symbol: K # 48 coordinates: [ 0.456445490000000, 0.773936550000000, 0.810508670000000 ] mass: 39.098300 - symbol: K # 49 coordinates: [ 0.543554510000000, 0.226063450000000, 0.189491330000000 ] mass: 39.098300 - symbol: K # 50 coordinates: [ 0.956445490000000, 0.726063450000000, 0.189491330000000 ] mass: 39.098300 - symbol: K # 51 coordinates: [ 0.273936550000000, 0.689491330000000, 0.543554510000000 ] mass: 39.098300 - symbol: K # 52 coordinates: [ 0.773936550000000, 0.810508670000000, 0.456445490000000 ] mass: 39.098300 - symbol: K # 53 coordinates: [ 0.543554510000000, 0.273936550000000, 0.689491330000000 ] mass: 39.098300 - symbol: K # 54 coordinates: [ 0.810508670000000, 0.456445490000000, 0.773936550000000 ] mass: 39.098300 - symbol: K # 55 coordinates: [ 0.689491330000000, 0.543554510000000, 0.273936550000000 ] mass: 39.098300 - symbol: K # 56 coordinates: [ 0.189491330000000, 0.956445490000000, 0.726063450000000 ] mass: 39.098300 - symbol: K # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 60 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 61 coordinates: [ 0.956445490000000, 0.773936550000000, 0.689491330000000 ] mass: 39.098300 - symbol: K # 62 coordinates: [ 0.773936550000000, 0.689491330000000, 0.956445490000000 ] mass: 39.098300 - symbol: K # 63 coordinates: [ 0.689491330000000, 0.956445490000000, 0.773936550000000 ] mass: 39.098300 - symbol: K # 64 coordinates: [ 0.726063450000000, 0.189491330000000, 0.956445490000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.080523635214872, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.080523635214872, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.080523635214872 ] # c*unit_cell: lattice: - [ 12.418714050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.418714050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.418714050000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.198788720000000, 0.567288180000000, 0.947335170000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.947335170000000, 0.198788720000000, 0.567288180000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.801211280000000, 0.067288180000000, 0.552664830000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.301211280000000, 0.432711820000000, 0.447335170000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.552664830000000, 0.801211280000000, 0.067288180000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.432711820000000, 0.447335170000000, 0.301211280000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.067288180000000, 0.552664830000000, 0.801211280000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.567288180000000, 0.947335170000000, 0.198788720000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.067288180000000, 0.947335170000000, 0.301211280000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.301211280000000, 0.067288180000000, 0.947335170000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.947335170000000, 0.301211280000000, 0.067288180000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.552664830000000, 0.698788720000000, 0.567288180000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.801211280000000, 0.432711820000000, 0.052664830000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.447335170000000, 0.301211280000000, 0.432711820000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.198788720000000, 0.932711820000000, 0.447335170000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.698788720000000, 0.567288180000000, 0.552664830000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.447335170000000, 0.198788720000000, 0.932711820000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.567288180000000, 0.552664830000000, 0.698788720000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.932711820000000, 0.447335170000000, 0.198788720000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.432711820000000, 0.052664830000000, 0.801211280000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.303810580000000, 0.303810580000000, 0.303810580000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.196189420000000, 0.696189420000000, 0.803810580000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.803810580000000, 0.196189420000000, 0.696189420000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.696189420000000, 0.803810580000000, 0.196189420000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.696189420000000, 0.696189420000000, 0.696189420000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.803810580000000, 0.303810580000000, 0.196189420000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.196189420000000, 0.803810580000000, 0.303810580000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.303810580000000, 0.196189420000000, 0.803810580000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.052664830000000, 0.698788720000000, 0.932711820000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.698788720000000, 0.932711820000000, 0.052664830000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.052664830000000, 0.801211280000000, 0.432711820000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.932711820000000, 0.052664830000000, 0.698788720000000 ] mass: 28.085500 reduced_to: 36 - symbol: K # 37 coordinates: [ 0.273936550000000, 0.810508670000000, 0.043554510000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.043554510000000, 0.273936550000000, 0.810508670000000 ] mass: 39.098300 reduced_to: 38 - symbol: K # 39 coordinates: [ 0.726063450000000, 0.310508670000000, 0.456445490000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 40 coordinates: [ 0.226063450000000, 0.189491330000000, 0.543554510000000 ] mass: 39.098300 reduced_to: 40 - symbol: K # 41 coordinates: [ 0.456445490000000, 0.726063450000000, 0.310508670000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.189491330000000, 0.543554510000000, 0.226063450000000 ] mass: 39.098300 reduced_to: 42 - symbol: K # 43 coordinates: [ 0.310508670000000, 0.456445490000000, 0.726063450000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.810508670000000, 0.043554510000000, 0.273936550000000 ] mass: 39.098300 reduced_to: 44 - symbol: K # 45 coordinates: [ 0.310508670000000, 0.043554510000000, 0.226063450000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.226063450000000, 0.310508670000000, 0.043554510000000 ] mass: 39.098300 reduced_to: 46 - symbol: K # 47 coordinates: [ 0.043554510000000, 0.226063450000000, 0.310508670000000 ] mass: 39.098300 reduced_to: 47 - symbol: K # 48 coordinates: [ 0.456445490000000, 0.773936550000000, 0.810508670000000 ] mass: 39.098300 reduced_to: 48 - symbol: K # 49 coordinates: [ 0.543554510000000, 0.226063450000000, 0.189491330000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.956445490000000, 0.726063450000000, 0.189491330000000 ] mass: 39.098300 reduced_to: 50 - symbol: K # 51 coordinates: [ 0.273936550000000, 0.689491330000000, 0.543554510000000 ] mass: 39.098300 reduced_to: 51 - symbol: K # 52 coordinates: [ 0.773936550000000, 0.810508670000000, 0.456445490000000 ] mass: 39.098300 reduced_to: 52 - symbol: K # 53 coordinates: [ 0.543554510000000, 0.273936550000000, 0.689491330000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.810508670000000, 0.456445490000000, 0.773936550000000 ] mass: 39.098300 reduced_to: 54 - symbol: K # 55 coordinates: [ 0.689491330000000, 0.543554510000000, 0.273936550000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 56 coordinates: [ 0.189491330000000, 0.956445490000000, 0.726063450000000 ] mass: 39.098300 reduced_to: 56 - symbol: K # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 58 - symbol: K # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 59 - symbol: K # 60 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 60 - symbol: K # 61 coordinates: [ 0.956445490000000, 0.773936550000000, 0.689491330000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.773936550000000, 0.689491330000000, 0.956445490000000 ] mass: 39.098300 reduced_to: 62 - symbol: K # 63 coordinates: [ 0.689491330000000, 0.956445490000000, 0.773936550000000 ] mass: 39.098300 reduced_to: 63 - symbol: K # 64 coordinates: [ 0.726063450000000, 0.189491330000000, 0.956445490000000 ] mass: 39.098300 reduced_to: 64supercell: lattice: - [ 12.418714050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.418714050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.418714050000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.198788720000000, 0.567288180000000, 0.947335170000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.947335170000000, 0.198788720000000, 0.567288180000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.801211280000000, 0.067288180000000, 0.552664830000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.301211280000000, 0.432711820000000, 0.447335170000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.552664830000000, 0.801211280000000, 0.067288180000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.432711820000000, 0.447335170000000, 0.301211280000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.067288180000000, 0.552664830000000, 0.801211280000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.567288180000000, 0.947335170000000, 0.198788720000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.067288180000000, 0.947335170000000, 0.301211280000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.301211280000000, 0.067288180000000, 0.947335170000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.947335170000000, 0.301211280000000, 0.067288180000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.552664830000000, 0.698788720000000, 0.567288180000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.801211280000000, 0.432711820000000, 0.052664830000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.447335170000000, 0.301211280000000, 0.432711820000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.198788720000000, 0.932711820000000, 0.447335170000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.698788720000000, 0.567288180000000, 0.552664830000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.447335170000000, 0.198788720000000, 0.932711820000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.567288180000000, 0.552664830000000, 0.698788720000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.932711820000000, 0.447335170000000, 0.198788720000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.432711820000000, 0.052664830000000, 0.801211280000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.303810580000000, 0.303810580000000, 0.303810580000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.196189420000000, 0.696189420000000, 0.803810580000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.803810580000000, 0.196189420000000, 0.696189420000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.696189420000000, 0.803810580000000, 0.196189420000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.696189420000000, 0.696189420000000, 0.696189420000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.803810580000000, 0.303810580000000, 0.196189420000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.196189420000000, 0.803810580000000, 0.303810580000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.303810580000000, 0.196189420000000, 0.803810580000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.052664830000000, 0.698788720000000, 0.932711820000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.698788720000000, 0.932711820000000, 0.052664830000000 ] mass: 28.085500 reduced_to: 34 - 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