# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d982dd5-2063-429c-8cf6-bb6d4f8b9e08/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 Sr2TmNbO6 / Pnn2 (34) / materials id 557387](https://mdr.nims.go.jp/datasets/3860e0bb-81e6-4989-ae66-7b6b94ce365e) ## 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: "Pnn2" number: 34 Hall_symbol: "P 2 -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.846176550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.259745600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.921130540000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.999756430000000, 0.751726220000000, 0.547489700000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.500243570000000, 0.251726220000000, 0.047489700000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.499756430000000, 0.748273780000000, 0.047489700000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.000243570000000, 0.248273780000000, 0.547489700000000 ] mass: 87.620000 - symbol: Tm # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.013015780000000 ] mass: 168.934210 - symbol: Tm # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.513015780000000 ] mass: 168.934210 - symbol: Nb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.009399740000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.509399740000000 ] mass: 92.906380 - symbol: O # 9 coordinates: [ 0.271181070000000, 0.500102890000000, 0.247994490000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500204690000000, 0.740131840000000, 0.481837100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.228818930000000, 0.000102890000000, 0.747994490000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.499795310000000, 0.259868160000000, 0.481837100000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.771181070000000, 0.999897110000000, 0.747994490000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.728818930000000, 0.499897110000000, 0.247994490000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.251511410000000, 0.999992190000000, 0.227570970000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.751511410000000, 0.500007810000000, 0.727570970000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.000204690000000, 0.759868160000000, 0.981837100000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.748488590000000, 0.000007810000000, 0.227570970000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.248488590000000, 0.499992190000000, 0.727570970000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.999795310000000, 0.240131840000000, 0.981837100000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.171051967289630, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.121069104113812, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168886666700647 ] # c*unit_cell: lattice: - [ 5.846176550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.259745600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.921130540000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.999756430000000, 0.751726220000000, 0.547489700000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500243570000000, 0.251726220000000, 0.047489700000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.499756430000000, 0.748273780000000, 0.047489700000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000243570000000, 0.248273780000000, 0.547489700000000 ] mass: 87.620000 reduced_to: 4 - symbol: Tm # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.013015780000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.513015780000000 ] mass: 168.934210 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.009399740000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.509399740000000 ] mass: 92.906380 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.271181070000000, 0.500102890000000, 0.247994490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500204690000000, 0.740131840000000, 0.481837100000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.228818930000000, 0.000102890000000, 0.747994490000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.499795310000000, 0.259868160000000, 0.481837100000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.771181070000000, 0.999897110000000, 0.747994490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.728818930000000, 0.499897110000000, 0.247994490000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.251511410000000, 0.999992190000000, 0.227570970000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.751511410000000, 0.500007810000000, 0.727570970000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000204690000000, 0.759868160000000, 0.981837100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.748488590000000, 0.000007810000000, 0.227570970000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.248488590000000, 0.499992190000000, 0.727570970000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.999795310000000, 0.240131840000000, 0.981837100000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.692353100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.259745600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.842261080000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.499878215000000, 0.751726220000000, 0.273744850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.999878215000000, 0.751726220000000, 0.273744850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.499878215000000, 0.751726220000000, 0.773744850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.999878215000000, 0.751726220000000, 0.773744850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.250121785000000, 0.251726220000000, 0.023744850000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.750121785000000, 0.251726220000000, 0.023744850000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.250121785000000, 0.251726220000000, 0.523744850000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.750121785000000, 0.251726220000000, 0.523744850000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.249878215000000, 0.748273780000000, 0.023744850000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.749878215000000, 0.748273780000000, 0.023744850000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.249878215000000, 0.748273780000000, 0.523744850000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.749878215000000, 0.748273780000000, 0.523744850000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.000121785000000, 0.248273780000000, 0.273744850000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.500121785000000, 0.248273780000000, 0.273744850000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.000121785000000, 0.248273780000000, 0.773744850000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.500121785000000, 0.248273780000000, 0.773744850000000 ] mass: 87.620000 reduced_to: 13 - symbol: Tm # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.006507890000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.006507890000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.506507890000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.506507890000000 ] mass: 168.934210 reduced_to: 17 - symbol: Tm # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.256507890000000 ] mass: 168.934210 reduced_to: 21 - symbol: Tm # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.256507890000000 ] mass: 168.934210 reduced_to: 21 - symbol: Tm # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.756507890000000 ] mass: 168.934210 reduced_to: 21 - symbol: Tm # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.756507890000000 ] mass: 168.934210 reduced_to: 21 - symbol: Nb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.004699870000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.004699870000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.504699870000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.504699870000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 29 coordinates: [ 0.250000000000000, 0.500000000000000, 0.254699870000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 30 coordinates: [ 0.750000000000000, 0.500000000000000, 0.254699870000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.754699870000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.754699870000000 ] mass: 92.906380 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.135590535000000, 0.500102890000000, 0.123997245000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.635590535000000, 0.500102890000000, 0.123997245000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.135590535000000, 0.500102890000000, 0.623997245000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.635590535000000, 0.500102890000000, 0.623997245000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.250102345000000, 0.740131840000000, 0.240918550000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.750102345000000, 0.740131840000000, 0.240918550000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.250102345000000, 0.740131840000000, 0.740918550000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.750102345000000, 0.740131840000000, 0.740918550000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.114409465000000, 0.000102890000000, 0.373997245000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.614409465000000, 0.000102890000000, 0.373997245000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.114409465000000, 0.000102890000000, 0.873997245000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.614409465000000, 0.000102890000000, 0.873997245000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.249897655000000, 0.259868160000000, 0.240918550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.749897655000000, 0.259868160000000, 0.240918550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.249897655000000, 0.259868160000000, 0.740918550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.749897655000000, 0.259868160000000, 0.740918550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.385590535000000, 0.999897110000000, 0.373997245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.885590535000000, 0.999897110000000, 0.373997245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.385590535000000, 0.999897110000000, 0.873997245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.885590535000000, 0.999897110000000, 0.873997245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.364409465000000, 0.499897110000000, 0.123997245000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.864409465000000, 0.499897110000000, 0.123997245000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.364409465000000, 0.499897110000000, 0.623997245000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.864409465000000, 0.499897110000000, 0.623997245000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.125755705000000, 0.999992190000000, 0.113785485000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.625755705000000, 0.999992190000000, 0.113785485000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.125755705000000, 0.999992190000000, 0.613785485000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.625755705000000, 0.999992190000000, 0.613785485000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.375755705000000, 0.500007810000000, 0.363785485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.875755705000000, 0.500007810000000, 0.363785485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.375755705000000, 0.500007810000000, 0.863785485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.875755705000000, 0.500007810000000, 0.863785485000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.000102345000000, 0.759868160000000, 0.490918550000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500102345000000, 0.759868160000000, 0.490918550000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000102345000000, 0.759868160000000, 0.990918550000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500102345000000, 0.759868160000000, 0.990918550000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.374244295000000, 0.000007810000000, 0.113785485000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.874244295000000, 0.000007810000000, 0.113785485000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.374244295000000, 0.000007810000000, 0.613785485000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.874244295000000, 0.000007810000000, 0.613785485000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.124244295000000, 0.499992190000000, 0.363785485000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.624244295000000, 0.499992190000000, 0.363785485000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.124244295000000, 0.499992190000000, 0.863785485000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.624244295000000, 0.499992190000000, 0.863785485000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.499897655000000, 0.240131840000000, 0.490918550000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.999897655000000, 0.240131840000000, 0.490918550000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.499897655000000, 0.240131840000000, 0.990918550000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.999897655000000, 0.240131840000000, 0.990918550000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.536186080000000, 0.000284250000000, 0.000290030000000 ] - [ 0.000567310000000, 2.602435420000000, 0.187644590000000 ] - [ 0.000294690000000, 0.189992080000000, 2.507623410000000 ]- # 2 (Sr) - [ 2.536186080000000, -0.000284250000000, -0.000290030000000 ] - [ -0.000567310000000, 2.602435420000000, 0.187644590000000 ] - [ -0.000294690000000, 0.189992080000000, 2.507623410000000 ]- # 3 (Sr) - [ 2.536186080000000, -0.000284250000000, 0.000290030000000 ] - [ -0.000567310000000, 2.602435420000000, -0.187644590000000 ] - [ 0.000294690000000, -0.189992080000000, 2.507623410000000 ]- # 4 (Sr) - [ 2.536186080000000, 0.000284250000000, -0.000290030000000 ] - [ 0.000567310000000, 2.602435420000000, -0.187644590000000 ] - [ -0.000294690000000, -0.189992080000000, 2.507623410000000 ]- # 5 (Tm) - [ 4.771948390000000, 0.001631830000000, 0.000000000000000 ] - [ 0.002810060000000, 4.766125820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.649019290000000 ]- # 6 (Tm) - [ 4.771948390000000, -0.001631830000000, 0.000000000000000 ] - [ -0.002810060000000, 4.766125820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.649019290000000 ]- # 7 (Nb) - [ 6.716067810000001, -0.001393410000000, 0.000000000000000 ] - [ -0.001927430000000, 6.763715600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.576781180000000 ]- # 8 (Nb) - [ 6.716067810000002, 0.001393410000000, 0.000000000000000 ] - [ 0.001927430000000, 6.763715600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.576781180000000 ]- # 9 (O) - [ -3.225063910000000, -0.000090530000000, -1.462600310000000 ] - [ 0.000149280000000, -1.862980660000000, 0.001235390000000 ] - [ -1.381396770000000, 0.000711450000000, -3.217087230000000 ]- # 10 (O) - [ -1.748298480000000, -0.001000550000000, -0.000698100000000 ] - [ -0.000785740000000, -4.728134340000000, 0.143962160000000 ] - [ -0.000837730000000, 0.015620620000000, -1.838946550000000 ]- # 11 (O) - [ -3.225063910000001, 0.000090530000000, 1.462600310000000 ] - [ -0.000149280000000, -1.862980660000000, 0.001235390000000 ] - [ 1.381396770000000, 0.000711450000000, -3.217087230000000 ]- # 12 (O) - [ -1.748298480000001, -0.001000550000000, 0.000698100000000 ] - [ -0.000785740000000, -4.728134340000000, -0.143962160000000 ] - [ 0.000837730000000, -0.015620620000000, -1.838946550000000 ]- # 13 (O) - [ -3.225063910000001, 0.000090530000000, -1.462600310000000 ] - [ -0.000149280000000, -1.862980660000000, -0.001235390000000 ] - [ -1.381396770000000, -0.000711450000000, -3.217087230000000 ]- # 14 (O) - [ -3.225063910000001, -0.000090530000000, 1.462600310000000 ] - [ 0.000149280000000, -1.862980660000000, -0.001235390000000 ] - [ 1.381396770000000, -0.000711450000000, -3.217087230000000 ]- # 15 (O) - [ -3.306831790000000, 0.000433140000000, -1.439435980000000 ] - [ 0.000140610000000, -1.776241110000000, -0.000480640000000 ] - [ -1.537541480000000, -0.000005650000000, -3.064489870000000 ]- # 16 (O) - [ -3.306831790000001, -0.000433140000000, -1.439435980000000 ] - [ -0.000140610000000, -1.776241110000000, 0.000480640000000 ] - [ -1.537541480000001, 0.000005650000000, -3.064489870000000 ]- # 17 (O) - [ -1.748298480000001, 0.001000550000000, -0.000698100000000 ] - [ 0.000785740000000, -4.728134340000000, -0.143962160000000 ] - [ -0.000837730000000, -0.015620620000000, -1.838946550000000 ]- # 18 (O) - [ -3.306831790000001, 0.000433140000000, 1.439435980000000 ] - [ 0.000140610000000, -1.776241110000000, 0.000480640000000 ] - [ 1.537541480000001, 0.000005650000000, -3.064489870000000 ]- # 19 (O) - [ -3.306831790000001, -0.000433140000000, 1.439435980000000 ] - [ -0.000140610000000, -1.776241110000000, -0.000480640000000 ] - [ 1.537541480000001, -0.000005650000000, -3.064489870000000 ]- # 20 (O) - [ -1.748298480000001, 0.001000550000000, 0.000698100000000 ] - [ 0.000785740000000, -4.728134340000000, 0.143962160000000 ] - [ 0.000837730000000, 0.015620620000000, -1.838946550000000 ]dielectric_constant: - [ 4.676766760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.656043190000000, 0.000000000000000 ] - 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