# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/451dd511-114f-4112-9c80-cbcfb70275be/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 Si3Os2 / P-4c2 (116) / materials id 16609](https://mdr.nims.go.jp/datasets/21e7cd15-3d2e-4d9e-bd0d-9ea33df70ebb) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-4c2" number: 116 Hall_symbol: "P -4 -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.604845300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.604845300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.866972420000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.168410850000000, 0.831589150000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.831589150000000, 0.831589150000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.168410850000000, 0.168410850000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.831589150000000, 0.168410850000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.356282840000000, 0.205901220000000, 0.590677570000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.643717160000000, 0.794098780000000, 0.590677570000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.205901220000000, 0.643717160000000, 0.409322430000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.794098780000000, 0.356282840000000, 0.409322430000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.643717160000000, 0.205901220000000, 0.090677570000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.205901220000000, 0.356282840000000, 0.909322430000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.794098780000000, 0.643717160000000, 0.909322430000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.356282840000000, 0.794098780000000, 0.090677570000000 ] mass: 28.085500 - symbol: Os # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 - symbol: Os # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 - symbol: Os # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 190.230000 - symbol: Os # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 190.230000 - symbol: Os # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.871228180000000 ] mass: 190.230000 - symbol: Os # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.128771820000000 ] mass: 190.230000 - symbol: Os # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.628771820000000 ] mass: 190.230000 - symbol: Os # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.371228180000000 ] mass: 190.230000 reciprocal_lattice: # without 2pi - [ 0.178417056399398, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.178417056399398, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112778065909446 ] # c*unit_cell: lattice: - [ 5.604845300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.604845300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.866972420000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.168410850000000, 0.831589150000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.831589150000000, 0.831589150000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.168410850000000, 0.168410850000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.831589150000000, 0.168410850000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.356282840000000, 0.205901220000000, 0.590677570000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.643717160000000, 0.794098780000000, 0.590677570000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.205901220000000, 0.643717160000000, 0.409322430000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.794098780000000, 0.356282840000000, 0.409322430000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.643717160000000, 0.205901220000000, 0.090677570000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.205901220000000, 0.356282840000000, 0.909322430000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.794098780000000, 0.643717160000000, 0.909322430000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.356282840000000, 0.794098780000000, 0.090677570000000 ] mass: 28.085500 reduced_to: 12 - symbol: Os # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 13 - symbol: Os # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 14 - symbol: Os # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 15 - symbol: Os # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 16 - symbol: Os # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.871228180000000 ] mass: 190.230000 reduced_to: 17 - symbol: Os # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.128771820000000 ] mass: 190.230000 reduced_to: 18 - symbol: Os # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.628771820000000 ] mass: 190.230000 reduced_to: 19 - symbol: Os # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.371228180000000 ] mass: 190.230000 reduced_to: 20supercell: lattice: - [ 11.209690600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.209690600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.866972420000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.084205425000000, 0.415794575000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.584205425000000, 0.415794575000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.084205425000000, 0.915794575000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.584205425000000, 0.915794575000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.415794575000000, 0.415794575000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.915794575000000, 0.415794575000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.415794575000000, 0.915794575000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.915794575000000, 0.915794575000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.084205425000000, 0.084205425000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.584205425000000, 0.084205425000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.084205425000000, 0.584205425000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.584205425000000, 0.584205425000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.415794575000000, 0.084205425000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.915794575000000, 0.084205425000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.415794575000000, 0.584205425000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.915794575000000, 0.584205425000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.178141420000000, 0.102950610000000, 0.590677570000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.678141420000000, 0.102950610000000, 0.590677570000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.178141420000000, 0.602950610000000, 0.590677570000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.678141420000000, 0.602950610000000, 0.590677570000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.321858580000000, 0.397049390000000, 0.590677570000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.821858580000000, 0.397049390000000, 0.590677570000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.321858580000000, 0.897049390000000, 0.590677570000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.821858580000000, 0.897049390000000, 0.590677570000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.102950610000000, 0.321858580000000, 0.409322430000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.602950610000000, 0.321858580000000, 0.409322430000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.102950610000000, 0.821858580000000, 0.409322430000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.602950610000000, 0.821858580000000, 0.409322430000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.397049390000000, 0.178141420000000, 0.409322430000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.897049390000000, 0.178141420000000, 0.409322430000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.397049390000000, 0.678141420000000, 0.409322430000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.897049390000000, 0.678141420000000, 0.409322430000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.321858580000000, 0.102950610000000, 0.090677570000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.821858580000000, 0.102950610000000, 0.090677570000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.321858580000000, 0.602950610000000, 0.090677570000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.821858580000000, 0.602950610000000, 0.090677570000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.102950610000000, 0.178141420000000, 0.909322430000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.602950610000000, 0.178141420000000, 0.909322430000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.102950610000000, 0.678141420000000, 0.909322430000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.602950610000000, 0.678141420000000, 0.909322430000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.397049390000000, 0.321858580000000, 0.909322430000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.897049390000000, 0.321858580000000, 0.909322430000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.397049390000000, 0.821858580000000, 0.909322430000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.897049390000000, 0.821858580000000, 0.909322430000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.178141420000000, 0.397049390000000, 0.090677570000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.678141420000000, 0.397049390000000, 0.090677570000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.178141420000000, 0.897049390000000, 0.090677570000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.678141420000000, 0.897049390000000, 0.090677570000000 ] mass: 28.085500 reduced_to: 45 - symbol: Os # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 53 - symbol: Os # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 53 - symbol: Os # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 53 - symbol: Os # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 53 - symbol: Os # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 57 - symbol: Os # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 57 - symbol: Os # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 57 - symbol: Os # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 57 - symbol: Os # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 61 - symbol: Os # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 61 - symbol: Os # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 61 - symbol: Os # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 61 - symbol: Os # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.871228180000000 ] mass: 190.230000 reduced_to: 65 - symbol: Os # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.871228180000000 ] mass: 190.230000 reduced_to: 65 - symbol: Os # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.871228180000000 ] mass: 190.230000 reduced_to: 65 - symbol: Os # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.871228180000000 ] mass: 190.230000 reduced_to: 65 - symbol: Os # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.128771820000000 ] mass: 190.230000 reduced_to: 69 - symbol: Os # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.128771820000000 ] mass: 190.230000 reduced_to: 69 - symbol: Os # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.128771820000000 ] mass: 190.230000 reduced_to: 69 - symbol: Os # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.128771820000000 ] mass: 190.230000 reduced_to: 69 - symbol: Os # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.628771820000000 ] mass: 190.230000 reduced_to: 73 - symbol: Os # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.628771820000000 ] mass: 190.230000 reduced_to: 73 - symbol: Os # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.628771820000000 ] mass: 190.230000 reduced_to: 73 - symbol: Os # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.628771820000000 ] mass: 190.230000 reduced_to: 73 - symbol: Os # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.371228180000000 ] mass: 190.230000 reduced_to: 77 - symbol: Os # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.371228180000000 ] mass: 190.230000 reduced_to: 77 - symbol: Os # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.371228180000000 ] mass: 190.230000 reduced_to: 77 - symbol: Os # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.371228180000000 ] mass: 190.230000 reduced_to: 77born_effective_charge:- # 1 (Si) - [ 3.817623030000000, -0.310641120000000, 0.311054490000000 ] - [ -0.310641120000000, 3.817623030000000, 0.311054490000000 ] - [ 0.297004990000000, 0.297004990000000, 3.963570570000000 ]- # 2 (Si) - [ 3.817623030000000, 0.310641120000000, -0.311054490000000 ] - [ 0.310641120000000, 3.817623030000000, 0.311054490000000 ] - [ -0.297004990000000, 0.297004990000000, 3.963570570000000 ]- # 3 (Si) - [ 3.817623030000000, 0.310641120000000, 0.311054490000000 ] - [ 0.310641120000000, 3.817623030000000, -0.311054490000000 ] - [ 0.297004990000000, -0.297004990000000, 3.963570570000000 ]- # 4 (Si) - [ 3.817623030000000, -0.310641120000000, -0.311054490000000 ] - [ -0.310641120000000, 3.817623030000000, -0.311054490000000 ] - [ -0.297004990000000, -0.297004990000000, 3.963570570000000 ]- # 5 (Si) - [ 4.011601170000000, -0.480065040000000, 0.371443840000000 ] - [ -0.142624260000000, 3.865387700000000, 0.300490880000000 ] - [ 0.148126520000000, 0.330936840000000, 4.514202310000000 ]- # 6 (Si) - [ 4.011601170000000, -0.480065040000000, -0.371443840000000 ] - [ -0.142624260000000, 3.865387700000000, -0.300490880000000 ] - [ -0.148126520000000, -0.330936840000000, 4.514202310000000 ]- # 7 (Si) - [ 3.865387700000000, 0.142624260000000, -0.300490880000000 ] - [ 0.480065040000000, 4.011601170000000, 0.371443840000000 ] - [ -0.330936840000000, 0.148126520000000, 4.514202310000000 ]- # 8 (Si) - [ 3.865387700000000, 0.142624260000000, 0.300490880000000 ] - [ 0.480065040000000, 4.011601170000000, -0.371443840000000 ] - [ 0.330936840000000, -0.148126520000000, 4.514202310000000 ]- # 9 (Si) - [ 4.011601170000000, 0.480065040000000, -0.371443840000000 ] - [ 0.142624260000000, 3.865387700000000, 0.300490880000000 ] - [ -0.148126520000000, 0.330936840000000, 4.514202310000000 ]- # 10 (Si) - [ 3.865387700000000, -0.142624260000000, -0.300490880000000 ] - [ -0.480065040000000, 4.011601170000000, -0.371443840000000 ] - [ -0.330936840000000, -0.148126520000000, 4.514202310000000 ]- # 11 (Si) - [ 3.865387700000000, -0.142624260000000, 0.300490880000000 ] - [ -0.480065040000000, 4.011601170000000, 0.371443840000000 ] - [ 0.330936840000000, 0.148126520000000, 4.514202310000000 ]- # 12 (Si) - [ 4.011601170000000, 0.480065040000000, 0.371443840000000 ] - [ 0.142624260000000, 3.865387700000000, -0.300490880000000 ] - [ 0.148126520000000, -0.330936840000000, 4.514202310000000 ]- # 13 (Os) - [ -5.983555250000000, 0.333432170000000, 0.000000000000000 ] - [ -0.333432170000000, -5.983555250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.537002790000000 ]- # 14 (Os) - [ -5.983555250000000, -0.333432170000000, 0.000000000000000 ] - [ 0.333432170000000, -5.983555250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.537002790000000 ]- # 15 (Os) - [ -5.715737600000000, 0.950074510000000, 0.000000000000000 ] - [ 0.950074500000000, -5.715737600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.329241040000000 ]- # 16 (Os) - [ -5.715737600000000, -0.950074500000000, 0.000000000000000 ] - [ -0.950074510000000, -5.715737600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.329241040000000 ]- # 17 (Os) - [ -5.368564380000000, 0.918388640000000, 0.000000000000000 ] - [ 0.264612040000000, -6.321366580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.558853270000000 ]- # 18 (Os) - [ -6.321366580000000, -0.264612040000000, 0.000000000000000 ] - [ -0.918388640000000, -5.368564380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.558853270000000 ]- # 19 (Os) - [ -6.321366580000000, 0.264612040000000, 0.000000000000000 ] - [ 0.918388640000000, -5.368564380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.558853270000000 ]- # 20 (Os) - [ -5.368564380000000, -0.918388640000000, 0.000000000000000 ] - [ -0.264612040000000, -6.321366580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.558853270000000 ]dielectric_constant: - [ 21.288587639999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 21.288587639999999, 0.000000000000000 ] - 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