# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4604fd73-0e83-498e-890d-f68239b81fdc/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 Li5SiP3 / Cc (9) / materials id 685991](https://mdr.nims.go.jp/datasets/d4e993c5-af07-4e9e-ac3e-e34170d01721) ## 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: "Cc" number: 9 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, 2 ]primitive_cell: lattice: - [ 6.353595955000000, -2.926388685000000, 0.002155395000000 ] # a - [ 6.353595955000000, 2.926388685000000, 0.002155395000000 ] # b - [ -2.848061620000000, 0.000000000000000, 8.056967080000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.083557150000000, 0.603409210000000, 0.419305700000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.784512060000000, 0.212752900000000, 0.272042090000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.437581520000000, 0.912157880000000, 0.079485940000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.089213690000000, 0.558225730000000, 0.909234330000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.603409210000000, 0.083557150000000, 0.919305700000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.402643740000000, 0.917109500000000, 0.580579380000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.212752900000000, 0.784512060000000, 0.772042090000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.912157880000000, 0.437581520000000, 0.579485940000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.558225730000000, 0.089213690000000, 0.409234330000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.917109500000000, 0.402643740000000, 0.080579380000000 ] mass: 6.941000 - symbol: Si # 11 coordinates: [ 0.677865090000000, 0.321943650000000, 0.697357820000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.321943650000000, 0.677865090000000, 0.197357820000000 ] mass: 28.085500 - symbol: P # 13 coordinates: [ 0.034979260000000, 0.965744100000000, 0.037501880000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.353653630000000, 0.329529270000000, 0.672239420000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.965744100000000, 0.034979260000000, 0.537501880000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.647883350000000, 0.667029630000000, 0.326247880000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.329529270000000, 0.353653630000000, 0.172239420000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.667029630000000, 0.647883350000000, 0.826247880000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.078686156884146, -0.170859053195116, 0.027814811854368 ] # a* - [ 0.078686156884146, 0.170859053195116, 0.027814811854368 ] # b* - [ -0.000042100146974, -0.000000000000000, 0.124101300931120 ] # c*unit_cell: lattice: - [ 12.707191910000001, 0.000000000000000, 0.004310790000000 ] # a - [ 0.000000000000000, 5.852777370000000, 0.000000000000000 ] # b - [ -2.848061620000000, 0.000000000000000, 8.056967080000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.343483180000000, 0.259926030000000, 0.419305700000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.498632480000000, 0.714120420000000, 0.272042090000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.174869700000000, 0.737288180000000, 0.079485940000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.323719710000000, 0.234506020000000, 0.909234330000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.343483180000000, 0.740073970000000, 0.919305700000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.159876620000000, 0.757232880000000, 0.580579380000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.498632480000000, 0.285879580000000, 0.772042090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.174869700000000, 0.262711820000000, 0.579485940000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.323719710000000, 0.765493980000000, 0.409234330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.159876620000000, 0.242767120000000, 0.080579380000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.843483180000000, 0.759926030000000, 0.419305700000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.998632480000000, 0.214120420000000, 0.272042090000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 13 coordinates: [ 0.674869700000000, 0.237288180000000, 0.079485940000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 14 coordinates: [ 0.823719710000000, 0.734506020000000, 0.909234330000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 15 coordinates: [ 0.843483180000000, 0.240073970000000, 0.919305700000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.659876620000000, 0.257232880000000, 0.580579380000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 17 coordinates: [ 0.998632480000000, 0.785879580000000, 0.772042090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 18 coordinates: [ 0.674869700000000, 0.762711820000000, 0.579485940000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 19 coordinates: [ 0.823719710000000, 0.265493980000000, 0.409234330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 20 coordinates: [ 0.659876620000000, 0.742767120000000, 0.080579380000000 ] mass: 6.941000 reduced_to: 10 - symbol: Si # 21 coordinates: [ 0.499904370000000, 0.822039280000000, 0.697357820000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.499904370000000, 0.177960720000000, 0.197357820000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.999904370000000, 0.322039280000000, 0.697357820000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.999904370000000, 0.677960720000000, 0.197357820000000 ] mass: 28.085500 reduced_to: 22 - symbol: P # 25 coordinates: [ 0.000361680000000, 0.965382420000000, 0.037501880000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.341591450000000, 0.987937820000000, 0.672239420000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.500361680000000, 0.534617580000000, 0.537501880000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.157456490000000, 0.509573140000000, 0.326247880000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.341591450000000, 0.012062180000000, 0.172239420000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.157456490000000, 0.490426860000000, 0.826247880000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.500361680000000, 0.465382420000000, 0.037501880000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.841591450000000, 0.487937820000000, 0.672239420000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 33 coordinates: [ 0.000361680000000, 0.034617580000000, 0.537501880000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 34 coordinates: [ 0.657456490000000, 0.009573140000000, 0.326247880000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 35 coordinates: [ 0.841591450000000, 0.512062180000000, 0.172239420000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 36 coordinates: [ 0.657456490000000, 0.990426860000000, 0.826247880000000 ] mass: 30.973762 reduced_to: 30supercell: lattice: - [ 12.707191910000001, 0.000000000000000, 0.004310790000000 ] # a - [ 0.000000000000000, 11.705554740000000, 0.000000000000000 ] # b - [ -5.696123240000000, 0.000000000000000, 16.113934159999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.343483180000000, 0.129963015000000, 0.209652850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.343483180000000, 0.629963015000000, 0.209652850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.343483180000000, 0.129963015000000, 0.709652850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.343483180000000, 0.629963015000000, 0.709652850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.498632480000000, 0.357060210000000, 0.136021045000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.498632480000000, 0.857060210000000, 0.136021045000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.498632480000000, 0.357060210000000, 0.636021045000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.498632480000000, 0.857060210000000, 0.636021045000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.174869700000000, 0.368644090000000, 0.039742970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.174869700000000, 0.868644090000000, 0.039742970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.174869700000000, 0.368644090000000, 0.539742970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.174869700000000, 0.868644090000000, 0.539742970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.323719710000000, 0.117253010000000, 0.454617165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.323719710000000, 0.617253010000000, 0.454617165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.323719710000000, 0.117253010000000, 0.954617165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.323719710000000, 0.617253010000000, 0.954617165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.343483180000000, 0.370036985000000, 0.459652850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.343483180000000, 0.870036985000000, 0.459652850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.343483180000000, 0.370036985000000, 0.959652850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.343483180000000, 0.870036985000000, 0.959652850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.159876620000000, 0.378616440000000, 0.290289690000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.159876620000000, 0.878616440000000, 0.290289690000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.159876620000000, 0.378616440000000, 0.790289690000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.159876620000000, 0.878616440000000, 0.790289690000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.498632480000000, 0.142939790000000, 0.386021045000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.498632480000000, 0.642939790000000, 0.386021045000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.498632480000000, 0.142939790000000, 0.886021045000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.498632480000000, 0.642939790000000, 0.886021045000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.174869700000000, 0.131355910000000, 0.289742970000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.174869700000000, 0.631355910000000, 0.289742970000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.174869700000000, 0.131355910000000, 0.789742970000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.174869700000000, 0.631355910000000, 0.789742970000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.323719710000000, 0.382746990000000, 0.204617165000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.323719710000000, 0.882746990000000, 0.204617165000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.323719710000000, 0.382746990000000, 0.704617165000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.323719710000000, 0.882746990000000, 0.704617165000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.159876620000000, 0.121383560000000, 0.040289690000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.159876620000000, 0.621383560000000, 0.040289690000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.159876620000000, 0.121383560000000, 0.540289690000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.159876620000000, 0.621383560000000, 0.540289690000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.843483180000000, 0.379963015000000, 0.209652850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 42 coordinates: [ 0.843483180000000, 0.879963015000000, 0.209652850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 43 coordinates: [ 0.843483180000000, 0.379963015000000, 0.709652850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 44 coordinates: [ 0.843483180000000, 0.879963015000000, 0.709652850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 45 coordinates: [ 0.998632480000000, 0.107060210000000, 0.136021045000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 46 coordinates: [ 0.998632480000000, 0.607060210000000, 0.136021045000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 47 coordinates: [ 0.998632480000000, 0.107060210000000, 0.636021045000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 48 coordinates: [ 0.998632480000000, 0.607060210000000, 0.636021045000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 49 coordinates: [ 0.674869700000000, 0.118644090000000, 0.039742970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 50 coordinates: [ 0.674869700000000, 0.618644090000000, 0.039742970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 51 coordinates: [ 0.674869700000000, 0.118644090000000, 0.539742970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 52 coordinates: [ 0.674869700000000, 0.618644090000000, 0.539742970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 53 coordinates: [ 0.823719710000000, 0.367253010000000, 0.454617165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 54 coordinates: [ 0.823719710000000, 0.867253010000000, 0.454617165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 55 coordinates: [ 0.823719710000000, 0.367253010000000, 0.954617165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 56 coordinates: [ 0.823719710000000, 0.867253010000000, 0.954617165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 57 coordinates: [ 0.843483180000000, 0.120036985000000, 0.459652850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 58 coordinates: [ 0.843483180000000, 0.620036985000000, 0.459652850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 59 coordinates: [ 0.843483180000000, 0.120036985000000, 0.959652850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 60 coordinates: [ 0.843483180000000, 0.620036985000000, 0.959652850000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 61 coordinates: [ 0.659876620000000, 0.128616440000000, 0.290289690000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 62 coordinates: [ 0.659876620000000, 0.628616440000000, 0.290289690000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 63 coordinates: [ 0.659876620000000, 0.128616440000000, 0.790289690000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 64 coordinates: [ 0.659876620000000, 0.628616440000000, 0.790289690000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 65 coordinates: [ 0.998632480000000, 0.392939790000000, 0.386021045000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 66 coordinates: [ 0.998632480000000, 0.892939790000000, 0.386021045000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 67 coordinates: [ 0.998632480000000, 0.392939790000000, 0.886021045000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 68 coordinates: [ 0.998632480000000, 0.892939790000000, 0.886021045000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 69 coordinates: [ 0.674869700000000, 0.381355910000000, 0.289742970000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 70 coordinates: [ 0.674869700000000, 0.881355910000000, 0.289742970000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 71 coordinates: [ 0.674869700000000, 0.381355910000000, 0.789742970000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 72 coordinates: [ 0.674869700000000, 0.881355910000000, 0.789742970000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 73 coordinates: [ 0.823719710000000, 0.132746990000000, 0.204617165000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 74 coordinates: [ 0.823719710000000, 0.632746990000000, 0.204617165000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 75 coordinates: [ 0.823719710000000, 0.132746990000000, 0.704617165000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 76 coordinates: [ 0.823719710000000, 0.632746990000000, 0.704617165000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 77 coordinates: [ 0.659876620000000, 0.371383560000000, 0.040289690000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 78 coordinates: [ 0.659876620000000, 0.871383560000000, 0.040289690000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 79 coordinates: [ 0.659876620000000, 0.371383560000000, 0.540289690000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 80 coordinates: [ 0.659876620000000, 0.871383560000000, 0.540289690000000 ] mass: 6.941000 reduced_to: 37 - symbol: Si # 81 coordinates: [ 0.499904370000000, 0.411019640000000, 0.348678910000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.499904370000000, 0.911019640000000, 0.348678910000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.499904370000000, 0.411019640000000, 0.848678910000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.499904370000000, 0.911019640000000, 0.848678910000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.499904370000000, 0.088980360000000, 0.098678910000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.499904370000000, 0.588980360000000, 0.098678910000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.499904370000000, 0.088980360000000, 0.598678910000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.499904370000000, 0.588980360000000, 0.598678910000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.999904370000000, 0.161019640000000, 0.348678910000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 90 coordinates: [ 0.999904370000000, 0.661019640000000, 0.348678910000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 91 coordinates: [ 0.999904370000000, 0.161019640000000, 0.848678910000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 92 coordinates: [ 0.999904370000000, 0.661019640000000, 0.848678910000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 93 coordinates: [ 0.999904370000000, 0.338980360000000, 0.098678910000000 ] mass: 28.085500 reduced_to: 85 - 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