# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff26e235-0309-4347-a8bd-4efb25090b15/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 Si2Ru / Cmce (64) / materials id 569815](https://mdr.nims.go.jp/datasets/b7a8b051-d367-4a8b-a0f5-a66606c054b1) ## 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: - [ 5.035040660000000, -4.031339885000000, 0.000000000000000 ] # a - [ 5.035040660000000, 4.031339885000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.149663759999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.649287490000000, 0.094330950000000, 0.057444460000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.149287490000000, 0.594330950000000, 0.442555540000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.094330950000000, 0.649287490000000, 0.942555540000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.074971410000000, 0.178392730000000, 0.776026610000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.321607270000000, 0.425028590000000, 0.723973390000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.574971410000000, 0.678392730000000, 0.723973390000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.905669050000000, 0.350712510000000, 0.057444460000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.925028590000000, 0.821607270000000, 0.223973390000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.821607270000000, 0.925028590000000, 0.776026610000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.178392730000000, 0.074971410000000, 0.223973390000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.850712510000000, 0.405669050000000, 0.557444460000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.678392730000000, 0.574971410000000, 0.276026610000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.425028590000000, 0.321607270000000, 0.276026610000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.594330950000000, 0.149287490000000, 0.557444460000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.405669050000000, 0.850712510000000, 0.442555540000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.350712510000000, 0.905669050000000, 0.942555540000000 ] mass: 28.085500 - symbol: Ru # 17 coordinates: [ 0.286150760000000, 0.286150760000000, 0.000000000000000 ] mass: 101.070000 - symbol: Ru # 18 coordinates: [ 0.213849240000000, 0.213849240000000, 0.500000000000000 ] mass: 101.070000 - symbol: Ru # 19 coordinates: [ 0.687333540000000, 0.312666460000000, 0.818556820000000 ] mass: 101.070000 - symbol: Ru # 20 coordinates: [ 0.713849240000000, 0.713849240000000, 0.000000000000000 ] mass: 101.070000 - symbol: Ru # 21 coordinates: [ 0.187333540000000, 0.812666460000000, 0.681443180000000 ] mass: 101.070000 - symbol: Ru # 22 coordinates: [ 0.312666460000000, 0.687333540000000, 0.181443180000000 ] mass: 101.070000 - symbol: Ru # 23 coordinates: [ 0.786150760000000, 0.786150760000000, 0.500000000000000 ] mass: 101.070000 - symbol: Ru # 24 coordinates: [ 0.812666460000000, 0.187333540000000, 0.318556820000000 ] mass: 101.070000 reciprocal_lattice: # without 2pi - [ 0.099304064011273, -0.124028242287489, 0.000000000000000 ] # a* - [ 0.099304064011273, 0.124028242287489, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.122704448852010 ] # c*unit_cell: lattice: - [ 10.070081320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.062679770000001, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.149663759999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.871809220000000, 0.222521730000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.871809220000000, 0.722521730000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.871809220000000, 0.777478270000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.626682070000000, 0.551710660000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.873317930000000, 0.551710660000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.126682070000000, 0.551710660000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.128190780000000, 0.222521730000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.373317930000000, 0.448289340000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.373317930000000, 0.551710660000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.626682070000000, 0.448289340000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.128190780000000, 0.277478270000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.126682070000000, 0.448289340000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.873317930000000, 0.448289340000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.871809220000000, 0.277478270000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.128190780000000, 0.722521730000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.128190780000000, 0.777478270000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.371809220000000, 0.722521730000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.371809220000000, 0.222521730000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 19 coordinates: [ 0.371809220000000, 0.277478270000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 20 coordinates: [ 0.126682070000000, 0.051710660000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 21 coordinates: [ 0.373317930000000, 0.051710660000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.626682070000000, 0.051710660000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 23 coordinates: [ 0.628190780000000, 0.722521730000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 24 coordinates: [ 0.873317930000000, 0.948289340000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 25 coordinates: [ 0.873317930000000, 0.051710660000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.126682070000000, 0.948289340000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 27 coordinates: [ 0.628190780000000, 0.777478270000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 28 coordinates: [ 0.626682070000000, 0.948289340000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 29 coordinates: [ 0.373317930000000, 0.948289340000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 30 coordinates: [ 0.371809220000000, 0.777478270000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 31 coordinates: [ 0.628190780000000, 0.222521730000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 32 coordinates: [ 0.628190780000000, 0.277478270000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 16 - symbol: Ru # 33 coordinates: [ 0.786150760000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 34 coordinates: [ 0.713849240000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 34 - symbol: Ru # 35 coordinates: [ 0.000000000000000, 0.312666460000000, 0.818556820000000 ] mass: 101.070000 reduced_to: 35 - symbol: Ru # 36 coordinates: [ 0.213849240000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 36 - symbol: Ru # 37 coordinates: [ 0.000000000000000, 0.812666460000000, 0.681443180000000 ] mass: 101.070000 reduced_to: 37 - symbol: Ru # 38 coordinates: [ 0.000000000000000, 0.687333540000000, 0.181443180000000 ] mass: 101.070000 reduced_to: 38 - symbol: Ru # 39 coordinates: [ 0.286150760000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 39 - symbol: Ru # 40 coordinates: [ 0.000000000000000, 0.187333540000000, 0.318556820000000 ] mass: 101.070000 reduced_to: 40 - symbol: Ru # 41 coordinates: [ 0.286150760000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 42 coordinates: [ 0.213849240000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 34 - symbol: Ru # 43 coordinates: [ 0.500000000000000, 0.812666460000000, 0.818556820000000 ] mass: 101.070000 reduced_to: 35 - symbol: Ru # 44 coordinates: [ 0.713849240000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 36 - symbol: Ru # 45 coordinates: [ 0.500000000000000, 0.312666460000000, 0.681443180000000 ] mass: 101.070000 reduced_to: 37 - symbol: Ru # 46 coordinates: [ 0.500000000000000, 0.187333540000000, 0.181443180000000 ] mass: 101.070000 reduced_to: 38 - symbol: Ru # 47 coordinates: [ 0.786150760000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 39 - symbol: Ru # 48 coordinates: [ 0.500000000000000, 0.687333540000000, 0.318556820000000 ] mass: 101.070000 reduced_to: 40supercell: lattice: - [ 10.070081320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.125359540000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.149663759999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.871809220000000, 0.111260865000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.871809220000000, 0.611260865000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.871809220000000, 0.361260865000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.871809220000000, 0.861260865000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.871809220000000, 0.388739135000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.871809220000000, 0.888739135000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.626682070000000, 0.275855330000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.626682070000000, 0.775855330000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.873317930000000, 0.275855330000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.873317930000000, 0.775855330000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.126682070000000, 0.275855330000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.126682070000000, 0.775855330000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.128190780000000, 0.111260865000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.128190780000000, 0.611260865000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.373317930000000, 0.224144670000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.373317930000000, 0.724144670000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.373317930000000, 0.275855330000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.373317930000000, 0.775855330000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.626682070000000, 0.224144670000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.626682070000000, 0.724144670000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.128190780000000, 0.138739135000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.128190780000000, 0.638739135000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.126682070000000, 0.224144670000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.126682070000000, 0.724144670000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.873317930000000, 0.224144670000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.873317930000000, 0.724144670000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.871809220000000, 0.138739135000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.871809220000000, 0.638739135000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.128190780000000, 0.361260865000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.128190780000000, 0.861260865000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.128190780000000, 0.388739135000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.128190780000000, 0.888739135000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.371809220000000, 0.361260865000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 34 coordinates: [ 0.371809220000000, 0.861260865000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 35 coordinates: [ 0.371809220000000, 0.111260865000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 36 coordinates: [ 0.371809220000000, 0.611260865000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 37 coordinates: [ 0.371809220000000, 0.138739135000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 38 coordinates: [ 0.371809220000000, 0.638739135000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 39 coordinates: [ 0.126682070000000, 0.025855330000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 40 coordinates: [ 0.126682070000000, 0.525855330000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 41 coordinates: [ 0.373317930000000, 0.025855330000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 42 coordinates: [ 0.373317930000000, 0.525855330000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 43 coordinates: [ 0.626682070000000, 0.025855330000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 44 coordinates: [ 0.626682070000000, 0.525855330000000, 0.723973390000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 45 coordinates: [ 0.628190780000000, 0.361260865000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 46 coordinates: [ 0.628190780000000, 0.861260865000000, 0.057444460000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 47 coordinates: [ 0.873317930000000, 0.474144670000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 48 coordinates: [ 0.873317930000000, 0.974144670000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 49 coordinates: [ 0.873317930000000, 0.025855330000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 50 coordinates: [ 0.873317930000000, 0.525855330000000, 0.776026610000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 51 coordinates: [ 0.126682070000000, 0.474144670000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 52 coordinates: [ 0.126682070000000, 0.974144670000000, 0.223973390000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 53 coordinates: [ 0.628190780000000, 0.388739135000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 54 coordinates: [ 0.628190780000000, 0.888739135000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 55 coordinates: [ 0.626682070000000, 0.474144670000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 56 coordinates: [ 0.626682070000000, 0.974144670000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 57 coordinates: [ 0.373317930000000, 0.474144670000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 58 coordinates: [ 0.373317930000000, 0.974144670000000, 0.276026610000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 59 coordinates: [ 0.371809220000000, 0.388739135000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 60 coordinates: [ 0.371809220000000, 0.888739135000000, 0.557444460000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 61 coordinates: [ 0.628190780000000, 0.111260865000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 62 coordinates: [ 0.628190780000000, 0.611260865000000, 0.442555540000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 63 coordinates: [ 0.628190780000000, 0.138739135000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 64 coordinates: [ 0.628190780000000, 0.638739135000000, 0.942555540000000 ] mass: 28.085500 reduced_to: 31 - symbol: Ru # 65 coordinates: [ 0.786150760000000, 0.250000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 66 coordinates: [ 0.786150760000000, 0.750000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 67 coordinates: [ 0.713849240000000, 0.250000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 67 - symbol: Ru # 68 coordinates: [ 0.713849240000000, 0.750000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 67 - symbol: Ru # 69 coordinates: [ 0.000000000000000, 0.156333230000000, 0.818556820000000 ] mass: 101.070000 reduced_to: 69 - symbol: Ru # 70 coordinates: [ 0.000000000000000, 0.656333230000000, 0.818556820000000 ] mass: 101.070000 reduced_to: 69 - symbol: Ru # 71 coordinates: [ 0.213849240000000, 0.250000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 71 - symbol: Ru # 72 coordinates: [ 0.213849240000000, 0.750000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 71 - symbol: Ru # 73 coordinates: [ 0.000000000000000, 0.406333230000000, 0.681443180000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 74 coordinates: [ 0.000000000000000, 0.906333230000000, 0.681443180000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 75 coordinates: [ 0.000000000000000, 0.343666770000000, 0.181443180000000 ] mass: 101.070000 reduced_to: 75 - symbol: Ru # 76 coordinates: [ 0.000000000000000, 0.843666770000000, 0.181443180000000 ] mass: 101.070000 reduced_to: 75 - symbol: Ru # 77 coordinates: [ 0.286150760000000, 0.250000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 77 - symbol: Ru # 78 coordinates: [ 0.286150760000000, 0.750000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 77 - symbol: Ru # 79 coordinates: [ 0.000000000000000, 0.093666770000000, 0.318556820000000 ] mass: 101.070000 reduced_to: 79 - symbol: Ru # 80 coordinates: [ 0.000000000000000, 0.593666770000000, 0.318556820000000 ] mass: 101.070000 reduced_to: 79 - symbol: Ru # 81 coordinates: [ 0.286150760000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 82 coordinates: [ 0.286150760000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 83 coordinates: [ 0.213849240000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 67 - symbol: Ru # 84 coordinates: [ 0.213849240000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 67 - 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