# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ccda993d-cadc-4d51-8621-f96059a07de6/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 Sr2YTaO6 / P2_1/c (14) / materials id 12355](https://mdr.nims.go.jp/datasets/c8ebffcc-f3d8-4a56-8393-e21cffa941c1) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.779688630000000, 0.000000000000000, 0.000837180000000 ] # a - [ 0.000000000000000, 5.867738080000000, 0.000000000000000 ] # b - [ -5.750226370000000, 0.000000000000000, 8.209757509999999 ] # c points: - symbol: O # 1 coordinates: [ 0.351456890000000, 0.275068470000000, 0.546411650000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.648543110000000, 0.775068470000000, 0.953588350000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.648543110000000, 0.724931530000000, 0.453588350000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.351456890000000, 0.224931530000000, 0.046411650000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.267575110000000, 0.802333020000000, 0.542210830000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.732424890000000, 0.302333020000000, 0.957789170000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.732424890000000, 0.197666980000000, 0.457789170000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.267575110000000, 0.697666980000000, 0.042210830000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.818275530000000, 0.974749430000000, 0.735180660000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.181724470000000, 0.474749430000000, 0.764819340000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.181724470000000, 0.025250570000000, 0.264819340000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.818275530000000, 0.525250570000000, 0.235180660000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.741208290000000, 0.538263030000000, 0.750503600000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.258791710000000, 0.038263030000000, 0.749496400000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.741208290000000, 0.961736970000000, 0.250503600000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.258791710000000, 0.461736970000000, 0.249496400000000 ] mass: 87.620000 - symbol: Y # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 - symbol: Y # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 - symbol: Ta # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.173002149482436, 0.000000000000000, 0.121173070070445 ] # a* - [ 0.000000000000000, 0.170423421489870, 0.000000000000000 ] # b* - [ -0.000017641683001, 0.000000000000000, 0.121793920844953 ] # c*unit_cell: lattice: - [ 5.779688630000000, 0.000000000000000, 0.000837180000000 ] # a - [ 0.000000000000000, 5.867738080000000, 0.000000000000000 ] # b - [ -5.750226370000000, 0.000000000000000, 8.209757509999999 ] # c points: - symbol: O # 1 coordinates: [ 0.351456890000000, 0.275068470000000, 0.546411650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.648543110000000, 0.775068470000000, 0.953588350000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.648543110000000, 0.724931530000000, 0.453588350000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.351456890000000, 0.224931530000000, 0.046411650000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.267575110000000, 0.802333020000000, 0.542210830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.732424890000000, 0.302333020000000, 0.957789170000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.732424890000000, 0.197666980000000, 0.457789170000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.267575110000000, 0.697666980000000, 0.042210830000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.818275530000000, 0.974749430000000, 0.735180660000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.181724470000000, 0.474749430000000, 0.764819340000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.181724470000000, 0.025250570000000, 0.264819340000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.818275530000000, 0.525250570000000, 0.235180660000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.741208290000000, 0.538263030000000, 0.750503600000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.258791710000000, 0.038263030000000, 0.749496400000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.741208290000000, 0.961736970000000, 0.250503600000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.258791710000000, 0.461736970000000, 0.249496400000000 ] mass: 87.620000 reduced_to: 16 - symbol: Y # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 18 - symbol: Ta # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 19 - symbol: Ta # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 20supercell: lattice: - [ 11.559377260000000, 0.000000000000000, 0.001674360000000 ] # a - [ 0.000000000000000, 11.735476159999999, 0.000000000000000 ] # b - [ -5.750226370000000, 0.000000000000000, 8.209757509999999 ] # c points: - symbol: O # 1 coordinates: [ 0.175728445000000, 0.137534235000000, 0.546411650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.675728445000000, 0.137534235000000, 0.546411650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.175728445000000, 0.637534235000000, 0.546411650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.675728445000000, 0.637534235000000, 0.546411650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.324271555000000, 0.387534235000000, 0.953588350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.824271555000000, 0.387534235000000, 0.953588350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.324271555000000, 0.887534235000000, 0.953588350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.824271555000000, 0.887534235000000, 0.953588350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.324271555000000, 0.362465765000000, 0.453588350000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.824271555000000, 0.362465765000000, 0.453588350000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.324271555000000, 0.862465765000000, 0.453588350000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.824271555000000, 0.862465765000000, 0.453588350000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.175728445000000, 0.112465765000000, 0.046411650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.675728445000000, 0.112465765000000, 0.046411650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.175728445000000, 0.612465765000000, 0.046411650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.675728445000000, 0.612465765000000, 0.046411650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.133787555000000, 0.401166510000000, 0.542210830000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.633787555000000, 0.401166510000000, 0.542210830000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.133787555000000, 0.901166510000000, 0.542210830000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.633787555000000, 0.901166510000000, 0.542210830000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.366212445000000, 0.151166510000000, 0.957789170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.866212445000000, 0.151166510000000, 0.957789170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.366212445000000, 0.651166510000000, 0.957789170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.866212445000000, 0.651166510000000, 0.957789170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.366212445000000, 0.098833490000000, 0.457789170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.866212445000000, 0.098833490000000, 0.457789170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.366212445000000, 0.598833490000000, 0.457789170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.866212445000000, 0.598833490000000, 0.457789170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.133787555000000, 0.348833490000000, 0.042210830000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.633787555000000, 0.348833490000000, 0.042210830000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.133787555000000, 0.848833490000000, 0.042210830000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.633787555000000, 0.848833490000000, 0.042210830000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.409137765000000, 0.487374715000000, 0.735180660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.909137765000000, 0.487374715000000, 0.735180660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.409137765000000, 0.987374715000000, 0.735180660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.909137765000000, 0.987374715000000, 0.735180660000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.090862235000000, 0.237374715000000, 0.764819340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.590862235000000, 0.237374715000000, 0.764819340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.090862235000000, 0.737374715000000, 0.764819340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.590862235000000, 0.737374715000000, 0.764819340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.090862235000000, 0.012625285000000, 0.264819340000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.590862235000000, 0.012625285000000, 0.264819340000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.090862235000000, 0.512625285000000, 0.264819340000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.590862235000000, 0.512625285000000, 0.264819340000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.409137765000000, 0.262625285000000, 0.235180660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.909137765000000, 0.262625285000000, 0.235180660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.409137765000000, 0.762625285000000, 0.235180660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.909137765000000, 0.762625285000000, 0.235180660000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.370604145000000, 0.269131515000000, 0.750503600000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.870604145000000, 0.269131515000000, 0.750503600000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.370604145000000, 0.769131515000000, 0.750503600000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.870604145000000, 0.769131515000000, 0.750503600000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.129395855000000, 0.019131515000000, 0.749496400000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.629395855000000, 0.019131515000000, 0.749496400000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.129395855000000, 0.519131515000000, 0.749496400000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.629395855000000, 0.519131515000000, 0.749496400000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.370604145000000, 0.480868485000000, 0.250503600000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.870604145000000, 0.480868485000000, 0.250503600000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.370604145000000, 0.980868485000000, 0.250503600000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.870604145000000, 0.980868485000000, 0.250503600000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.129395855000000, 0.230868485000000, 0.249496400000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.629395855000000, 0.230868485000000, 0.249496400000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.129395855000000, 0.730868485000000, 0.249496400000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.629395855000000, 0.730868485000000, 0.249496400000000 ] mass: 87.620000 reduced_to: 61 - symbol: Y # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 69 - symbol: Ta # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.866756710000000, 1.211303480000000, 0.156019210000000 ] - [ 1.267860970000000, -3.372711700000000, -0.256393110000000 ] - [ 0.180252180000000, -0.278883000000000, -1.850354030000000 ]- # 2 (O) - [ -2.866756710000000, -1.211303480000000, 0.156019210000000 ] - [ -1.267860970000000, -3.372711700000000, 0.256393110000000 ] - [ 0.180252180000000, 0.278883000000000, -1.850354030000000 ]- # 3 (O) - [ -2.866756710000000, 1.211303480000000, 0.156019210000000 ] - [ 1.267860970000000, -3.372711700000000, -0.256393110000000 ] - [ 0.180252180000000, -0.278883000000000, -1.850354030000000 ]- # 4 (O) - [ -2.866756710000000, -1.211303480000000, 0.156019210000000 ] - [ -1.267860970000000, -3.372711700000000, 0.256393110000000 ] - [ 0.180252180000000, 0.278883000000000, -1.850354030000000 ]- # 5 (O) - [ -3.275052410000000, -1.245184220000000, 0.154333350000000 ] - [ -1.235914000000000, -2.964575650000000, 0.075228810000000 ] - [ 0.183898580000000, 0.064754900000000, -1.835975010000000 ]- # 6 (O) - [ -3.275052410000000, 1.245184220000000, 0.154333350000000 ] - [ 1.235914000000000, -2.964575650000000, -0.075228810000000 ] - [ 0.183898580000000, -0.064754900000000, -1.835975010000000 ]- # 7 (O) - [ -3.275052410000000, -1.245184220000000, 0.154333350000000 ] - [ -1.235914000000000, -2.964575650000000, 0.075228810000000 ] - [ 0.183898580000000, 0.064754900000000, -1.835975010000000 ]- # 8 (O) - [ -3.275052410000000, 1.245184220000000, 0.154333350000000 ] - [ 1.235914000000000, -2.964575650000000, -0.075228810000000 ] - [ 0.183898580000000, -0.064754900000000, -1.835975010000000 ]- # 9 (O) - [ -1.991512930000000, -0.032218900000000, -0.320730410000000 ] - [ -0.091274920000000, -1.756093990000000, 0.110170270000000 ] - [ -0.295080310000000, 0.104400930000000, -4.335159060000000 ]- # 10 (O) - [ -1.991512930000000, 0.032218900000000, -0.320730410000000 ] - [ 0.091274920000000, -1.756093990000000, -0.110170270000000 ] - [ -0.295080310000000, -0.104400930000000, -4.335159060000000 ]- # 11 (O) - [ -1.991512930000000, -0.032218900000000, -0.320730410000000 ] - [ -0.091274920000000, -1.756093990000000, 0.110170270000000 ] - [ -0.295080310000000, 0.104400930000000, -4.335159060000000 ]- # 12 (O) - [ -1.991512930000000, 0.032218900000000, -0.320730410000000 ] - [ 0.091274920000000, -1.756093990000000, -0.110170270000000 ] - [ -0.295080310000000, -0.104400930000000, -4.335159060000000 ]- # 13 (Sr) - [ 2.552243000000000, 0.128936760000000, -0.054424050000000 ] - [ 0.147930120000000, 2.485785080000000, -0.040224250000000 ] - [ 0.024032540000000, -0.078572110000000, 2.434388260000000 ]- # 14 (Sr) - [ 2.552243000000000, -0.128936760000000, -0.054424050000000 ] - [ -0.147930120000000, 2.485785080000000, 0.040224250000000 ] - [ 0.024032540000000, 0.078572110000000, 2.434388260000000 ]- # 15 (Sr) - [ 2.552243000000000, -0.128936760000000, -0.054424050000000 ] - [ -0.147930120000000, 2.485785080000000, 0.040224250000000 ] - [ 0.024032540000000, 0.078572110000000, 2.434388260000000 ]- # 16 (Sr) - [ 2.552243000000000, 0.128936760000000, -0.054424050000000 ] - [ 0.147930120000000, 2.485785080000000, -0.040224250000000 ] - [ 0.024032540000000, -0.078572110000000, 2.434388260000000 ]- # 17 (Y) - [ 4.516843930000000, -0.326845900000000, 0.496115910000000 ] - [ 0.215425610000000, 4.562279830000000, 0.074000040000000 ] - [ -0.359600600000000, 0.171409610000000, 4.527592670000000 ]- # 18 (Y) - [ 4.516843930000000, 0.326845900000000, 0.496115910000000 ] - [ -0.215425610000000, 4.562279830000000, -0.074000040000000 ] - [ -0.359600600000000, -0.171409610000000, 4.527592670000000 ]- # 19 (Ta) - [ 6.645314170000000, 0.267580550000000, -0.366512080000000 ] - [ -0.053235070000000, 6.652912680000000, 0.099226810000000 ] - [ 0.173394590000000, 0.133719370000000, 6.646607000000000 ]- # 20 (Ta) - [ 6.645314170000000, -0.267580550000000, -0.366512080000000 ] - [ 0.053235070000000, 6.652912680000000, -0.099226810000000 ] - [ 0.173394590000000, -0.133719370000000, 6.646607000000000 ]dielectric_constant: - 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