# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cb869982-e500-4b8f-a39d-e9fbd1145c9c/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 Mn4Si7 / Pcca (54) / materials id 568121](https://mdr.nims.go.jp/datasets/b678672d-5236-4eab-8728-906413f485ad) ## 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: "Pcca" number: 54 Hall_symbol: "-P 2a 2ac"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.446285010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.446288520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.188471610000001 ] # c points: - symbol: Mn # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.471046100000000 ] mass: 54.938045 - symbol: Mn # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.911380700000000 ] mass: 54.938045 - symbol: Mn # 3 coordinates: [ 0.750000000000000, 0.500000000000000, 0.588619300000000 ] mass: 54.938045 - symbol: Mn # 4 coordinates: [ 0.250000000000000, 0.500000000000000, 0.152261520000000 ] mass: 54.938045 - symbol: Mn # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.652261520000000 ] mass: 54.938045 - symbol: Mn # 6 coordinates: [ 0.250000000000000, 0.500000000000000, 0.411380700000000 ] mass: 54.938045 - symbol: Mn # 7 coordinates: [ 0.750000000000000, 0.000000000000000, 0.282493920000000 ] mass: 54.938045 - symbol: Mn # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.847738480000000 ] mass: 54.938045 - symbol: Mn # 9 coordinates: [ 0.750000000000000, 0.000000000000000, 0.528953900000000 ] mass: 54.938045 - symbol: Mn # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.347738480000000 ] mass: 54.938045 - symbol: Mn # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.217506080000000 ] mass: 54.938045 - symbol: Mn # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.782493920000000 ] mass: 54.938045 - symbol: Mn # 13 coordinates: [ 0.750000000000000, 0.500000000000000, 0.088619300000000 ] mass: 54.938045 - symbol: Mn # 14 coordinates: [ 0.250000000000000, 0.000000000000000, 0.717506080000000 ] mass: 54.938045 - symbol: Mn # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.971046100000000 ] mass: 54.938045 - symbol: Mn # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.028953900000000 ] mass: 54.938045 - symbol: Si # 17 coordinates: [ 0.595535530000000, 0.786282210000000, 0.673673400000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.412684730000000, 0.327526380000000, 0.033653170000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.095535530000000, 0.213717790000000, 0.826326600000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.904464470000000, 0.213717790000000, 0.673673400000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.061364550000000, 0.157392950000000, 0.102063680000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.595535530000000, 0.213717790000000, 0.173673400000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.561364550000000, 0.157392950000000, 0.897936320000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.912684730000000, 0.672473620000000, 0.466346830000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.438635450000000, 0.842607050000000, 0.102063680000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.938635450000000, 0.157392950000000, 0.397936320000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.412684730000000, 0.672473620000000, 0.533653170000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.438635450000000, 0.157392950000000, 0.602063680000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.404464470000000, 0.786282210000000, 0.826326600000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.587315270000000, 0.327526380000000, 0.466346830000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.904464470000000, 0.786282210000000, 0.173673400000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.346031550000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.912684730000000, 0.327526380000000, 0.966346830000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.087315270000000, 0.327526380000000, 0.533653170000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.587315270000000, 0.672473620000000, 0.966346830000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.000000000000000, 0.653968450000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.404464470000000, 0.213717790000000, 0.326326600000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.095535530000000, 0.786282210000000, 0.326326600000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.561364550000000, 0.842607050000000, 0.397936320000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.653968450000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.000000000000000, 0.346031550000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.087315270000000, 0.672473620000000, 0.033653170000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.061364550000000, 0.842607050000000, 0.602063680000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.938635450000000, 0.842607050000000, 0.897936320000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.183611397156757, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.183611278823693, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.058178529347439 ] # c*unit_cell: lattice: - [ 5.446285010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.446288520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.188471610000001 ] # c points: - symbol: Mn # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.471046100000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.911380700000000 ] mass: 54.938045 reduced_to: 2 - symbol: Mn # 3 coordinates: [ 0.750000000000000, 0.500000000000000, 0.588619300000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 4 coordinates: [ 0.250000000000000, 0.500000000000000, 0.152261520000000 ] mass: 54.938045 reduced_to: 4 - symbol: Mn # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.652261520000000 ] mass: 54.938045 reduced_to: 5 - symbol: Mn # 6 coordinates: [ 0.250000000000000, 0.500000000000000, 0.411380700000000 ] mass: 54.938045 reduced_to: 6 - symbol: Mn # 7 coordinates: [ 0.750000000000000, 0.000000000000000, 0.282493920000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.847738480000000 ] mass: 54.938045 reduced_to: 8 - symbol: Mn # 9 coordinates: [ 0.750000000000000, 0.000000000000000, 0.528953900000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.347738480000000 ] mass: 54.938045 reduced_to: 10 - symbol: Mn # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.217506080000000 ] mass: 54.938045 reduced_to: 11 - symbol: Mn # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.782493920000000 ] mass: 54.938045 reduced_to: 12 - symbol: Mn # 13 coordinates: [ 0.750000000000000, 0.500000000000000, 0.088619300000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.250000000000000, 0.000000000000000, 0.717506080000000 ] mass: 54.938045 reduced_to: 14 - symbol: Mn # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.971046100000000 ] mass: 54.938045 reduced_to: 15 - symbol: Mn # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.028953900000000 ] mass: 54.938045 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.595535530000000, 0.786282210000000, 0.673673400000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.412684730000000, 0.327526380000000, 0.033653170000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.095535530000000, 0.213717790000000, 0.826326600000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.904464470000000, 0.213717790000000, 0.673673400000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.061364550000000, 0.157392950000000, 0.102063680000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.595535530000000, 0.213717790000000, 0.173673400000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.561364550000000, 0.157392950000000, 0.897936320000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.912684730000000, 0.672473620000000, 0.466346830000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.438635450000000, 0.842607050000000, 0.102063680000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.938635450000000, 0.157392950000000, 0.397936320000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.412684730000000, 0.672473620000000, 0.533653170000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.438635450000000, 0.157392950000000, 0.602063680000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.404464470000000, 0.786282210000000, 0.826326600000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.587315270000000, 0.327526380000000, 0.466346830000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.904464470000000, 0.786282210000000, 0.173673400000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.346031550000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.912684730000000, 0.327526380000000, 0.966346830000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.087315270000000, 0.327526380000000, 0.533653170000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.587315270000000, 0.672473620000000, 0.966346830000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.000000000000000, 0.653968450000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.404464470000000, 0.213717790000000, 0.326326600000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.095535530000000, 0.786282210000000, 0.326326600000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.561364550000000, 0.842607050000000, 0.397936320000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.653968450000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.000000000000000, 0.346031550000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.087315270000000, 0.672473620000000, 0.033653170000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.061364550000000, 0.842607050000000, 0.602063680000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.938635450000000, 0.842607050000000, 0.897936320000000 ] mass: 28.085500 reduced_to: 44supercell: lattice: - [ 5.446285010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.892577040000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.188471610000001 ] # c points: - symbol: Mn # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.471046100000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.471046100000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.911380700000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.911380700000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.588619300000000 ] mass: 54.938045 reduced_to: 5 - symbol: Mn # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.588619300000000 ] mass: 54.938045 reduced_to: 5 - symbol: Mn # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.152261520000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.152261520000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.652261520000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.652261520000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.411380700000000 ] mass: 54.938045 reduced_to: 11 - symbol: Mn # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.411380700000000 ] mass: 54.938045 reduced_to: 11 - symbol: Mn # 13 coordinates: [ 0.750000000000000, 0.000000000000000, 0.282493920000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.282493920000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 15 coordinates: [ 0.750000000000000, 0.250000000000000, 0.847738480000000 ] mass: 54.938045 reduced_to: 15 - symbol: Mn # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.847738480000000 ] mass: 54.938045 reduced_to: 15 - symbol: Mn # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.528953900000000 ] mass: 54.938045 reduced_to: 17 - symbol: Mn # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.528953900000000 ] mass: 54.938045 reduced_to: 17 - symbol: Mn # 19 coordinates: [ 0.750000000000000, 0.250000000000000, 0.347738480000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.347738480000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.217506080000000 ] mass: 54.938045 reduced_to: 21 - symbol: Mn # 22 coordinates: [ 0.250000000000000, 0.500000000000000, 0.217506080000000 ] mass: 54.938045 reduced_to: 21 - symbol: Mn # 23 coordinates: [ 0.750000000000000, 0.000000000000000, 0.782493920000000 ] mass: 54.938045 reduced_to: 23 - symbol: Mn # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.782493920000000 ] mass: 54.938045 reduced_to: 23 - symbol: Mn # 25 coordinates: [ 0.750000000000000, 0.250000000000000, 0.088619300000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.088619300000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 27 coordinates: [ 0.250000000000000, 0.000000000000000, 0.717506080000000 ] mass: 54.938045 reduced_to: 27 - symbol: Mn # 28 coordinates: [ 0.250000000000000, 0.500000000000000, 0.717506080000000 ] mass: 54.938045 reduced_to: 27 - symbol: Mn # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.971046100000000 ] mass: 54.938045 reduced_to: 29 - symbol: Mn # 30 coordinates: [ 0.250000000000000, 0.500000000000000, 0.971046100000000 ] mass: 54.938045 reduced_to: 29 - symbol: Mn # 31 coordinates: [ 0.750000000000000, 0.000000000000000, 0.028953900000000 ] mass: 54.938045 reduced_to: 31 - symbol: Mn # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.028953900000000 ] mass: 54.938045 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.595535530000000, 0.393141105000000, 0.673673400000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.595535530000000, 0.893141105000000, 0.673673400000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.412684730000000, 0.163763190000000, 0.033653170000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.412684730000000, 0.663763190000000, 0.033653170000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.095535530000000, 0.106858895000000, 0.826326600000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.095535530000000, 0.606858895000000, 0.826326600000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.904464470000000, 0.106858895000000, 0.673673400000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.904464470000000, 0.606858895000000, 0.673673400000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.061364550000000, 0.078696475000000, 0.102063680000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.061364550000000, 0.578696475000000, 0.102063680000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.595535530000000, 0.106858895000000, 0.173673400000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.595535530000000, 0.606858895000000, 0.173673400000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.561364550000000, 0.078696475000000, 0.897936320000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.561364550000000, 0.578696475000000, 0.897936320000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.912684730000000, 0.336236810000000, 0.466346830000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.912684730000000, 0.836236810000000, 0.466346830000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 49 coordinates: [ 0.438635450000000, 0.421303525000000, 0.102063680000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.438635450000000, 0.921303525000000, 0.102063680000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.938635450000000, 0.078696475000000, 0.397936320000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.938635450000000, 0.578696475000000, 0.397936320000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 53 coordinates: [ 0.412684730000000, 0.336236810000000, 0.533653170000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.412684730000000, 0.836236810000000, 0.533653170000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.438635450000000, 0.078696475000000, 0.602063680000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.438635450000000, 0.578696475000000, 0.602063680000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 57 coordinates: [ 0.404464470000000, 0.393141105000000, 0.826326600000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.404464470000000, 0.893141105000000, 0.826326600000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.587315270000000, 0.163763190000000, 0.466346830000000 ] mass: 28.085500 reduced_to: 59 - symbol: Si # 60 coordinates: [ 0.587315270000000, 0.663763190000000, 0.466346830000000 ] mass: 28.085500 reduced_to: 59 - symbol: Si # 61 coordinates: [ 0.904464470000000, 0.393141105000000, 0.173673400000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.904464470000000, 0.893141105000000, 0.173673400000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.500000000000000, 0.173015775000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 63 - symbol: Si # 64 coordinates: [ 0.500000000000000, 0.673015775000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 63 - symbol: Si # 65 coordinates: [ 0.912684730000000, 0.163763190000000, 0.966346830000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.912684730000000, 0.663763190000000, 0.966346830000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.087315270000000, 0.163763190000000, 0.533653170000000 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 68 coordinates: [ 0.087315270000000, 0.663763190000000, 0.533653170000000 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 69 coordinates: [ 0.587315270000000, 0.336236810000000, 0.966346830000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.587315270000000, 0.836236810000000, 0.966346830000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.000000000000000, 0.326984225000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 71 - symbol: Si # 72 coordinates: [ 0.000000000000000, 0.826984225000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 71 - symbol: Si # 73 coordinates: [ 0.404464470000000, 0.106858895000000, 0.326326600000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.404464470000000, 0.606858895000000, 0.326326600000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.095535530000000, 0.393141105000000, 0.326326600000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 76 coordinates: [ 0.095535530000000, 0.893141105000000, 0.326326600000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 77 coordinates: [ 0.561364550000000, 0.421303525000000, 0.397936320000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.561364550000000, 0.921303525000000, 0.397936320000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.500000000000000, 0.326984225000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 80 coordinates: [ 0.500000000000000, 0.826984225000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 79 - 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