# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd01d0bc-f2d1-46d9-822c-0136c3d70cfe/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 Sr2SmNbO6 / P2_1/c (14) / materials id 8496](https://mdr.nims.go.jp/datasets/35a9eccf-ffb2-476a-8eed-c11e7b1c5ad3) ## 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: - [ 5.825580390000000, 0.000000000000000, 0.001332770000000 ] # a - [ 0.000000000000000, 5.968820620000000, 0.000000000000000 ] # b - [ -5.784807290000000, 0.000000000000000, 8.303269240000001 ] # c points: - symbol: O # 1 coordinates: [ 0.633085940000000, 0.776407110000000, 0.945936750000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.366914060000000, 0.276407110000000, 0.554063250000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.366914060000000, 0.223592890000000, 0.054063250000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.633085940000000, 0.723592890000000, 0.445936750000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.173579550000000, 0.033708140000000, 0.267994590000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.826420450000000, 0.533708140000000, 0.232005410000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.826420450000000, 0.966291860000000, 0.732005410000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.173579550000000, 0.466291860000000, 0.767994590000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.270491930000000, 0.690753040000000, 0.047328490000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.729508070000000, 0.190753040000000, 0.452671510000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.729508070000000, 0.309246960000000, 0.952671510000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.270491930000000, 0.809246960000000, 0.547328490000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.260931410000000, 0.045283770000000, 0.748853360000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.739068590000000, 0.545283770000000, 0.751146640000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.739068590000000, 0.954716230000000, 0.251146640000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.260931410000000, 0.454716230000000, 0.248853360000000 ] mass: 87.620000 - symbol: Nb # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 - symbol: Sm # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.171629360579591, 0.000000000000000, 0.119572513857067 ] # a* - [ 0.000000000000000, 0.167537284777709, 0.000000000000000 ] # b* - [ -0.000027548481964, 0.000000000000000, 0.120415297690709 ] # c*unit_cell: lattice: - [ 5.825580390000000, 0.000000000000000, 0.001332770000000 ] # a - [ 0.000000000000000, 5.968820620000000, 0.000000000000000 ] # b - [ -5.784807290000000, 0.000000000000000, 8.303269240000001 ] # c points: - symbol: O # 1 coordinates: [ 0.633085940000000, 0.776407110000000, 0.945936750000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.366914060000000, 0.276407110000000, 0.554063250000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.366914060000000, 0.223592890000000, 0.054063250000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.633085940000000, 0.723592890000000, 0.445936750000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.173579550000000, 0.033708140000000, 0.267994590000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.826420450000000, 0.533708140000000, 0.232005410000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.826420450000000, 0.966291860000000, 0.732005410000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.173579550000000, 0.466291860000000, 0.767994590000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.270491930000000, 0.690753040000000, 0.047328490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.729508070000000, 0.190753040000000, 0.452671510000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.729508070000000, 0.309246960000000, 0.952671510000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.270491930000000, 0.809246960000000, 0.547328490000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.260931410000000, 0.045283770000000, 0.748853360000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.739068590000000, 0.545283770000000, 0.751146640000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.739068590000000, 0.954716230000000, 0.251146640000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.260931410000000, 0.454716230000000, 0.248853360000000 ] mass: 87.620000 reduced_to: 16 - symbol: Nb # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 18 - symbol: Sm # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 20supercell: lattice: - [ 11.651160780000000, 0.000000000000000, 0.002665540000000 ] # a - [ 0.000000000000000, 11.937641240000000, 0.000000000000000 ] # b - [ -5.784807290000000, 0.000000000000000, 8.303269240000001 ] # c points: - symbol: O # 1 coordinates: [ 0.316542970000000, 0.388203555000000, 0.945936750000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.816542970000000, 0.388203555000000, 0.945936750000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.316542970000000, 0.888203555000000, 0.945936750000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.816542970000000, 0.888203555000000, 0.945936750000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.183457030000000, 0.138203555000000, 0.554063250000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.683457030000000, 0.138203555000000, 0.554063250000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.183457030000000, 0.638203555000000, 0.554063250000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.683457030000000, 0.638203555000000, 0.554063250000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.183457030000000, 0.111796445000000, 0.054063250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.683457030000000, 0.111796445000000, 0.054063250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.183457030000000, 0.611796445000000, 0.054063250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.683457030000000, 0.611796445000000, 0.054063250000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.316542970000000, 0.361796445000000, 0.445936750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.816542970000000, 0.361796445000000, 0.445936750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.316542970000000, 0.861796445000000, 0.445936750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.816542970000000, 0.861796445000000, 0.445936750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.086789775000000, 0.016854070000000, 0.267994590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.586789775000000, 0.016854070000000, 0.267994590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.086789775000000, 0.516854070000000, 0.267994590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.586789775000000, 0.516854070000000, 0.267994590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.413210225000000, 0.266854070000000, 0.232005410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.913210225000000, 0.266854070000000, 0.232005410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.413210225000000, 0.766854070000000, 0.232005410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.913210225000000, 0.766854070000000, 0.232005410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.413210225000000, 0.483145930000000, 0.732005410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.913210225000000, 0.483145930000000, 0.732005410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.413210225000000, 0.983145930000000, 0.732005410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.913210225000000, 0.983145930000000, 0.732005410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.086789775000000, 0.233145930000000, 0.767994590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.586789775000000, 0.233145930000000, 0.767994590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.086789775000000, 0.733145930000000, 0.767994590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.586789775000000, 0.733145930000000, 0.767994590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.135245965000000, 0.345376520000000, 0.047328490000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.635245965000000, 0.345376520000000, 0.047328490000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.135245965000000, 0.845376520000000, 0.047328490000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.635245965000000, 0.845376520000000, 0.047328490000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.364754035000000, 0.095376520000000, 0.452671510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.864754035000000, 0.095376520000000, 0.452671510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.364754035000000, 0.595376520000000, 0.452671510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.864754035000000, 0.595376520000000, 0.452671510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.364754035000000, 0.154623480000000, 0.952671510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.864754035000000, 0.154623480000000, 0.952671510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.364754035000000, 0.654623480000000, 0.952671510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.864754035000000, 0.654623480000000, 0.952671510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.135245965000000, 0.404623480000000, 0.547328490000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.635245965000000, 0.404623480000000, 0.547328490000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.135245965000000, 0.904623480000000, 0.547328490000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.635245965000000, 0.904623480000000, 0.547328490000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.130465705000000, 0.022641885000000, 0.748853360000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.630465705000000, 0.022641885000000, 0.748853360000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.130465705000000, 0.522641885000000, 0.748853360000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.630465705000000, 0.522641885000000, 0.748853360000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.369534295000000, 0.272641885000000, 0.751146640000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.869534295000000, 0.272641885000000, 0.751146640000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.369534295000000, 0.772641885000000, 0.751146640000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.869534295000000, 0.772641885000000, 0.751146640000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.369534295000000, 0.477358115000000, 0.251146640000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.869534295000000, 0.477358115000000, 0.251146640000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.369534295000000, 0.977358115000000, 0.251146640000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.869534295000000, 0.977358115000000, 0.251146640000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.130465705000000, 0.227358115000000, 0.248853360000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.630465705000000, 0.227358115000000, 0.248853360000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.130465705000000, 0.727358115000000, 0.248853360000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.630465705000000, 0.727358115000000, 0.248853360000000 ] mass: 87.620000 reduced_to: 61 - symbol: Nb # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: Sm # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.958690740000000, -1.357144720000000, 0.183796520000000 ] - [ -1.427254720000000, -3.613599090000000, 0.322978990000000 ] - [ 0.215335900000000, 0.370892120000000, -1.860233550000000 ]- # 2 (O) - [ -2.958690740000000, 1.357144720000000, 0.183796520000000 ] - [ 1.427254720000000, -3.613599090000000, -0.322978990000000 ] - [ 0.215335900000000, -0.370892120000000, -1.860233550000000 ]- # 3 (O) - [ -2.958690740000000, -1.357144720000000, 0.183796520000000 ] - [ -1.427254720000000, -3.613599090000000, 0.322978990000000 ] - [ 0.215335900000000, 0.370892120000000, -1.860233550000000 ]- # 4 (O) - [ -2.958690740000000, 1.357144720000000, 0.183796520000000 ] - [ 1.427254720000000, -3.613599090000000, -0.322978990000000 ] - [ 0.215335900000000, -0.370892120000000, -1.860233550000000 ]- # 5 (O) - [ -2.032918930000000, -0.024844660000000, -0.398288370000000 ] - [ -0.111728150000000, -1.753828760000000, 0.159782600000000 ] - [ -0.358288100000000, 0.142631370000000, -4.629564120000000 ]- # 6 (O) - [ -2.032918930000000, 0.024844660000000, -0.398288370000000 ] - [ 0.111728150000000, -1.753828760000000, -0.159782600000000 ] - [ -0.358288100000000, -0.142631370000000, -4.629564120000000 ]- # 7 (O) - [ -2.032918930000000, -0.024844660000000, -0.398288370000000 ] - [ -0.111728150000000, -1.753828760000000, 0.159782600000000 ] - [ -0.358288100000000, 0.142631370000000, -4.629564120000000 ]- # 8 (O) - [ -2.032918930000000, 0.024844660000000, -0.398288370000000 ] - [ 0.111728150000000, -1.753828760000000, -0.159782600000000 ] - [ -0.358288100000000, -0.142631370000000, -4.629564120000000 ]- # 9 (O) - [ -3.460049480000000, 1.417139160000000, 0.200060210000000 ] - [ 1.387303280000000, -3.123633180000000, -0.075341630000000 ] - [ 0.234672180000000, -0.079435300000000, -1.831159930000000 ]- # 10 (O) - [ -3.460049480000000, -1.417139160000000, 0.200060210000000 ] - [ -1.387303280000000, -3.123633180000000, 0.075341630000000 ] - [ 0.234672180000000, 0.079435300000000, -1.831159930000001 ]- # 11 (O) - [ -3.460049480000000, 1.417139160000000, 0.200060210000000 ] - [ 1.387303280000000, -3.123633180000000, -0.075341630000000 ] - [ 0.234672180000000, -0.079435300000000, -1.831159930000001 ]- # 12 (O) - [ -3.460049480000000, -1.417139160000000, 0.200060210000000 ] - [ -1.387303280000000, -3.123633180000000, 0.075341630000000 ] - [ 0.234672180000000, 0.079435300000000, -1.831159930000001 ]- # 13 (Sr) - [ 2.540405910000000, -0.138749250000000, -0.077371040000000 ] - [ -0.181873860000000, 2.485373340000000, 0.054701700000000 ] - [ 0.030545210000000, 0.119329940000000, 2.402084040000000 ]- # 14 (Sr) - [ 2.540405910000000, 0.138749250000000, -0.077371040000000 ] - [ 0.181873860000000, 2.485373340000000, -0.054701700000000 ] - [ 0.030545210000000, -0.119329940000000, 2.402084040000000 ]- # 15 (Sr) - [ 2.540405910000000, -0.138749250000000, -0.077371040000000 ] - [ -0.181873860000000, 2.485373340000000, 0.054701700000000 ] - [ 0.030545210000000, 0.119329940000000, 2.402084040000000 ]- # 16 (Sr) - [ 2.540405910000000, 0.138749250000000, -0.077371040000000 ] - [ 0.181873860000000, 2.485373340000000, -0.054701700000000 ] - [ 0.030545210000000, -0.119329940000000, 2.402084040000000 ]- # 17 (Nb) - [ 7.022029590000000, 0.364282870000000, -0.488834640000000 ] - [ -0.079676670000000, 7.083799870000000, 0.105907530000000 ] - [ 0.248563740000000, 0.183453680000000, 7.016489520000001 ]- # 18 (Nb) - [ 7.022029590000000, -0.364282870000000, -0.488834640000000 ] - [ 0.079676670000000, 7.083799870000000, -0.105907530000000 ] - [ 0.248563740000000, -0.183453680000000, 7.016489520000002 ]- # 19 (Sm) - [ 4.800476870000000, 0.442181050000000, 0.672440020000000 ] - [ -0.306050090000000, 4.927575530000000, -0.101150670000000 ] - [ -0.493094100000000, -0.265280040000000, 4.821257610000000 ]- # 20 (Sm) - [ 4.800476870000000, -0.442181050000000, 0.672440020000000 ] - [ 0.306050090000000, 4.927575530000000, 0.101150670000000 ] - [ -0.493094100000000, 0.265280040000000, 4.821257610000000 ]dielectric_constant: - 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