# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/99b5d7e2-c46d-4470-9bf7-1815b3933bc0/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 FeSi2 / Cmce (64) / materials id 1714](https://mdr.nims.go.jp/datasets/12f45256-c67f-40ee-a324-6c293ef7ecad) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"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: - [ 4.888066070000000, -3.851869915000000, 0.000000000000000 ] # a - [ 4.888066070000000, 3.851869915000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.739884750000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.581591190000000, 0.671323990000000, 0.226612360000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.918408810000000, 0.828676010000000, 0.726612360000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.828676010000000, 0.918408810000000, 0.273387640000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.671323990000000, 0.581591190000000, 0.773387640000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.418408810000000, 0.328676010000000, 0.773387640000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.081591190000000, 0.171323990000000, 0.273387640000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.171323990000000, 0.081591190000000, 0.726612360000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.328676010000000, 0.418408810000000, 0.226612360000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.854697330000000, 0.401995630000000, 0.050111440000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.645302670000000, 0.098004370000000, 0.550111440000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.098004370000000, 0.645302670000000, 0.449888560000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.401995630000000, 0.854697330000000, 0.949888560000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.145302670000000, 0.598004370000000, 0.949888560000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.354697330000000, 0.901995630000000, 0.449888560000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.901995630000000, 0.354697330000000, 0.550111440000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.598004370000000, 0.145302670000000, 0.050111440000000 ] mass: 28.085500 - symbol: Fe # 17 coordinates: [ 0.807772890000000, 0.192227110000000, 0.812544700000000 ] mass: 55.845000 - symbol: Fe # 18 coordinates: [ 0.692227110000000, 0.307772890000000, 0.312544700000000 ] mass: 55.845000 - symbol: Fe # 19 coordinates: [ 0.307772890000000, 0.692227110000000, 0.687455300000000 ] mass: 55.845000 - symbol: Fe # 20 coordinates: [ 0.192227110000000, 0.807772890000000, 0.187455300000000 ] mass: 55.845000 - symbol: Fe # 21 coordinates: [ 0.716153680000000, 0.716153680000000, 0.500000000000000 ] mass: 55.845000 - symbol: Fe # 22 coordinates: [ 0.783846320000000, 0.783846320000000, 0.000000000000000 ] mass: 55.845000 - symbol: Fe # 23 coordinates: [ 0.283846320000000, 0.283846320000000, 0.500000000000000 ] mass: 55.845000 - symbol: Fe # 24 coordinates: [ 0.216153680000000, 0.216153680000000, 0.000000000000000 ] mass: 55.845000 reciprocal_lattice: # without 2pi - [ 0.102289943065356, -0.129807083581118, 0.000000000000000 ] # a* - [ 0.102289943065356, 0.129807083581118, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.129200890232894 ] # c*unit_cell: lattice: - [ 9.776132140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.703739830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.739884750000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.126457590000000, 0.544866400000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.373542410000000, 0.455133600000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.373542410000000, 0.544866400000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.126457590000000, 0.455133600000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.873542410000000, 0.455133600000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.626457590000000, 0.544866400000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.626457590000000, 0.455133600000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.873542410000000, 0.544866400000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.128346480000000, 0.273649150000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.871653520000000, 0.226350850000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.871653520000000, 0.773649150000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.128346480000000, 0.726350850000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.871653520000000, 0.726350850000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.128346480000000, 0.773649150000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.128346480000000, 0.226350850000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.871653520000000, 0.273649150000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.626457590000000, 0.044866400000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.873542410000000, 0.955133600000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 19 coordinates: [ 0.873542410000000, 0.044866400000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 20 coordinates: [ 0.626457590000000, 0.955133600000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 21 coordinates: [ 0.373542410000000, 0.955133600000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.126457590000000, 0.044866400000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 23 coordinates: [ 0.126457590000000, 0.955133600000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 24 coordinates: [ 0.373542410000000, 0.044866400000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 25 coordinates: [ 0.628346480000000, 0.773649150000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.371653520000000, 0.726350850000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 27 coordinates: [ 0.371653520000000, 0.273649150000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 28 coordinates: [ 0.628346480000000, 0.226350850000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 29 coordinates: [ 0.371653520000000, 0.226350850000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 30 coordinates: [ 0.628346480000000, 0.273649150000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 31 coordinates: [ 0.628346480000000, 0.726350850000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 32 coordinates: [ 0.371653520000000, 0.773649150000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 16 - symbol: Fe # 33 coordinates: [ 0.000000000000000, 0.192227110000000, 0.812544700000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 34 coordinates: [ 0.000000000000000, 0.307772890000000, 0.312544700000000 ] mass: 55.845000 reduced_to: 34 - symbol: Fe # 35 coordinates: [ 0.000000000000000, 0.692227110000000, 0.687455300000000 ] mass: 55.845000 reduced_to: 35 - symbol: Fe # 36 coordinates: [ 0.000000000000000, 0.807772890000000, 0.187455300000000 ] mass: 55.845000 reduced_to: 36 - symbol: Fe # 37 coordinates: [ 0.216153680000000, 0.500000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 37 - symbol: Fe # 38 coordinates: [ 0.283846320000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 38 - symbol: Fe # 39 coordinates: [ 0.783846320000000, 0.500000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 39 - symbol: Fe # 40 coordinates: [ 0.716153680000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 40 - symbol: Fe # 41 coordinates: [ 0.500000000000000, 0.692227110000000, 0.812544700000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 42 coordinates: [ 0.500000000000000, 0.807772890000000, 0.312544700000000 ] mass: 55.845000 reduced_to: 34 - symbol: Fe # 43 coordinates: [ 0.500000000000000, 0.192227110000000, 0.687455300000000 ] mass: 55.845000 reduced_to: 35 - symbol: Fe # 44 coordinates: [ 0.500000000000000, 0.307772890000000, 0.187455300000000 ] mass: 55.845000 reduced_to: 36 - symbol: Fe # 45 coordinates: [ 0.716153680000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 37 - symbol: Fe # 46 coordinates: [ 0.783846320000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 38 - symbol: Fe # 47 coordinates: [ 0.283846320000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 39 - symbol: Fe # 48 coordinates: [ 0.216153680000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 40supercell: lattice: - [ 9.776132140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.407479660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.739884750000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.126457590000000, 0.272433200000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.126457590000000, 0.772433200000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.373542410000000, 0.227566800000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.373542410000000, 0.727566800000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.373542410000000, 0.272433200000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.373542410000000, 0.772433200000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.126457590000000, 0.227566800000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.126457590000000, 0.727566800000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.873542410000000, 0.227566800000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.873542410000000, 0.727566800000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.626457590000000, 0.272433200000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.626457590000000, 0.772433200000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.626457590000000, 0.227566800000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.626457590000000, 0.727566800000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.873542410000000, 0.272433200000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.873542410000000, 0.772433200000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.128346480000000, 0.136824575000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.128346480000000, 0.636824575000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.871653520000000, 0.113175425000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.871653520000000, 0.613175425000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.871653520000000, 0.386824575000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.871653520000000, 0.886824575000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.128346480000000, 0.363175425000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.128346480000000, 0.863175425000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.871653520000000, 0.363175425000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.871653520000000, 0.863175425000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.128346480000000, 0.386824575000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.128346480000000, 0.886824575000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.128346480000000, 0.113175425000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.128346480000000, 0.613175425000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.871653520000000, 0.136824575000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.871653520000000, 0.636824575000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.626457590000000, 0.022433200000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 34 coordinates: [ 0.626457590000000, 0.522433200000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 35 coordinates: [ 0.873542410000000, 0.477566800000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 36 coordinates: [ 0.873542410000000, 0.977566800000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 37 coordinates: [ 0.873542410000000, 0.022433200000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 38 coordinates: [ 0.873542410000000, 0.522433200000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 39 coordinates: [ 0.626457590000000, 0.477566800000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 40 coordinates: [ 0.626457590000000, 0.977566800000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 41 coordinates: [ 0.373542410000000, 0.477566800000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 42 coordinates: [ 0.373542410000000, 0.977566800000000, 0.773387640000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 43 coordinates: [ 0.126457590000000, 0.022433200000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 44 coordinates: [ 0.126457590000000, 0.522433200000000, 0.273387640000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 45 coordinates: [ 0.126457590000000, 0.477566800000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 46 coordinates: [ 0.126457590000000, 0.977566800000000, 0.726612360000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 47 coordinates: [ 0.373542410000000, 0.022433200000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 48 coordinates: [ 0.373542410000000, 0.522433200000000, 0.226612360000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 49 coordinates: [ 0.628346480000000, 0.386824575000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 50 coordinates: [ 0.628346480000000, 0.886824575000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 51 coordinates: [ 0.371653520000000, 0.363175425000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 52 coordinates: [ 0.371653520000000, 0.863175425000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 53 coordinates: [ 0.371653520000000, 0.136824575000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 54 coordinates: [ 0.371653520000000, 0.636824575000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 55 coordinates: [ 0.628346480000000, 0.113175425000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 56 coordinates: [ 0.628346480000000, 0.613175425000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 57 coordinates: [ 0.371653520000000, 0.113175425000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 58 coordinates: [ 0.371653520000000, 0.613175425000000, 0.949888560000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 59 coordinates: [ 0.628346480000000, 0.136824575000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 60 coordinates: [ 0.628346480000000, 0.636824575000000, 0.449888560000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 61 coordinates: [ 0.628346480000000, 0.363175425000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 62 coordinates: [ 0.628346480000000, 0.863175425000000, 0.550111440000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 63 coordinates: [ 0.371653520000000, 0.386824575000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 64 coordinates: [ 0.371653520000000, 0.886824575000000, 0.050111440000000 ] mass: 28.085500 reduced_to: 31 - symbol: Fe # 65 coordinates: [ 0.000000000000000, 0.096113555000000, 0.812544700000000 ] mass: 55.845000 reduced_to: 65 - symbol: Fe # 66 coordinates: [ 0.000000000000000, 0.596113555000000, 0.812544700000000 ] mass: 55.845000 reduced_to: 65 - symbol: Fe # 67 coordinates: [ 0.000000000000000, 0.153886445000000, 0.312544700000000 ] mass: 55.845000 reduced_to: 67 - symbol: Fe # 68 coordinates: [ 0.000000000000000, 0.653886445000000, 0.312544700000000 ] mass: 55.845000 reduced_to: 67 - symbol: Fe # 69 coordinates: [ 0.000000000000000, 0.346113555000000, 0.687455300000000 ] mass: 55.845000 reduced_to: 69 - symbol: Fe # 70 coordinates: [ 0.000000000000000, 0.846113555000000, 0.687455300000000 ] mass: 55.845000 reduced_to: 69 - symbol: Fe # 71 coordinates: [ 0.000000000000000, 0.403886445000000, 0.187455300000000 ] mass: 55.845000 reduced_to: 71 - symbol: Fe # 72 coordinates: [ 0.000000000000000, 0.903886445000000, 0.187455300000000 ] mass: 55.845000 reduced_to: 71 - symbol: Fe # 73 coordinates: [ 0.216153680000000, 0.250000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 73 - symbol: Fe # 74 coordinates: [ 0.216153680000000, 0.750000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 73 - symbol: Fe # 75 coordinates: [ 0.283846320000000, 0.250000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 75 - symbol: Fe # 76 coordinates: [ 0.283846320000000, 0.750000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 75 - symbol: Fe # 77 coordinates: [ 0.783846320000000, 0.250000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 77 - symbol: Fe # 78 coordinates: [ 0.783846320000000, 0.750000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 77 - symbol: Fe # 79 coordinates: [ 0.716153680000000, 0.250000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 79 - symbol: Fe # 80 coordinates: [ 0.716153680000000, 0.750000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 79 - symbol: Fe # 81 coordinates: [ 0.500000000000000, 0.346113555000000, 0.812544700000000 ] mass: 55.845000 reduced_to: 65 - symbol: Fe # 82 coordinates: [ 0.500000000000000, 0.846113555000000, 0.812544700000000 ] mass: 55.845000 reduced_to: 65 - symbol: Fe # 83 coordinates: [ 0.500000000000000, 0.403886445000000, 0.312544700000000 ] mass: 55.845000 reduced_to: 67 - symbol: Fe # 84 coordinates: [ 0.500000000000000, 0.903886445000000, 0.312544700000000 ] mass: 55.845000 reduced_to: 67 - 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