# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4fffb74-7c50-4595-abbc-58d53c04778d/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 Ba2SrUO6 / P2_1/c (14) / materials id 14552](https://mdr.nims.go.jp/datasets/b5519279-e653-4317-b7cb-2efe400bf42b) ## 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: - [ 6.225953480000000, 0.000000000000000, 0.001989090000000 ] # a - [ 0.000000000000000, 6.282776120000000, 0.000000000000000 ] # b - [ -6.186178770000000, 0.000000000000000, 8.799009140000001 ] # c points: - symbol: O # 1 coordinates: [ 0.683504000000000, 0.531315310000000, 0.773101110000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.316496000000000, 0.031315310000000, 0.726898890000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.316496000000000, 0.468684690000000, 0.226898890000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.683504000000000, 0.968684690000000, 0.273101110000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.220953690000000, 0.807339080000000, 0.456492000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.779046310000000, 0.307339080000000, 0.043508000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.779046310000000, 0.192660920000000, 0.543508000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.220953690000000, 0.692660920000000, 0.956492000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.136667290000000, 0.235161850000000, 0.946266930000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.863332710000000, 0.735161850000000, 0.553733070000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.863332710000000, 0.764838150000000, 0.053733070000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.136667290000000, 0.264838150000000, 0.446266930000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Ba # 15 coordinates: [ 0.758905470000000, 0.535544070000000, 0.249018950000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.241094530000000, 0.035544070000000, 0.250981050000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.758905470000000, 0.964455930000000, 0.749018950000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.241094530000000, 0.464455930000000, 0.750981050000000 ] mass: 137.327000 - symbol: U # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: U # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reciprocal_lattice: # without 2pi - [ 0.160581899531578, 0.000000000000000, 0.112897750408351 ] # a* - [ 0.000000000000000, 0.159165308599282, 0.000000000000000 ] # b* - [ -0.000036300888595, 0.000000000000000, 0.113623638787769 ] # c*unit_cell: lattice: - [ 6.225953480000000, 0.000000000000000, 0.001989090000000 ] # a - [ 0.000000000000000, 6.282776120000000, 0.000000000000000 ] # b - [ -6.186178770000000, 0.000000000000000, 8.799009140000001 ] # c points: - symbol: O # 1 coordinates: [ 0.683504000000000, 0.531315310000000, 0.773101110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.316496000000000, 0.031315310000000, 0.726898890000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.316496000000000, 0.468684690000000, 0.226898890000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.683504000000000, 0.968684690000000, 0.273101110000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.220953690000000, 0.807339080000000, 0.456492000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.779046310000000, 0.307339080000000, 0.043508000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.779046310000000, 0.192660920000000, 0.543508000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.220953690000000, 0.692660920000000, 0.956492000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.136667290000000, 0.235161850000000, 0.946266930000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.863332710000000, 0.735161850000000, 0.553733070000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.863332710000000, 0.764838150000000, 0.053733070000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.136667290000000, 0.264838150000000, 0.446266930000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.758905470000000, 0.535544070000000, 0.249018950000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.241094530000000, 0.035544070000000, 0.250981050000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.758905470000000, 0.964455930000000, 0.749018950000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.241094530000000, 0.464455930000000, 0.750981050000000 ] mass: 137.327000 reduced_to: 18 - symbol: U # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 19 - symbol: U # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 20supercell: lattice: - [ 12.451906960000001, 0.000000000000000, 0.003978180000000 ] # a - [ 0.000000000000000, 12.565552240000001, 0.000000000000000 ] # b - [ -6.186178770000000, 0.000000000000000, 8.799009140000001 ] # c points: - symbol: O # 1 coordinates: [ 0.341752000000000, 0.265657655000000, 0.773101110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.841752000000000, 0.265657655000000, 0.773101110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.341752000000000, 0.765657655000000, 0.773101110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.841752000000000, 0.765657655000000, 0.773101110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.158248000000000, 0.015657655000000, 0.726898890000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.658248000000000, 0.015657655000000, 0.726898890000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.158248000000000, 0.515657655000000, 0.726898890000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.658248000000000, 0.515657655000000, 0.726898890000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.158248000000000, 0.234342345000000, 0.226898890000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.658248000000000, 0.234342345000000, 0.226898890000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.158248000000000, 0.734342345000000, 0.226898890000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.658248000000000, 0.734342345000000, 0.226898890000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.341752000000000, 0.484342345000000, 0.273101110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.841752000000000, 0.484342345000000, 0.273101110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.341752000000000, 0.984342345000000, 0.273101110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.841752000000000, 0.984342345000000, 0.273101110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.110476845000000, 0.403669540000000, 0.456492000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.610476845000000, 0.403669540000000, 0.456492000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.110476845000000, 0.903669540000000, 0.456492000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.610476845000000, 0.903669540000000, 0.456492000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.389523155000000, 0.153669540000000, 0.043508000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.889523155000000, 0.153669540000000, 0.043508000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.389523155000000, 0.653669540000000, 0.043508000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.889523155000000, 0.653669540000000, 0.043508000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.389523155000000, 0.096330460000000, 0.543508000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.889523155000000, 0.096330460000000, 0.543508000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.389523155000000, 0.596330460000000, 0.543508000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.889523155000000, 0.596330460000000, 0.543508000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.110476845000000, 0.346330460000000, 0.956492000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.610476845000000, 0.346330460000000, 0.956492000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.110476845000000, 0.846330460000000, 0.956492000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.610476845000000, 0.846330460000000, 0.956492000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.068333645000000, 0.117580925000000, 0.946266930000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.568333645000000, 0.117580925000000, 0.946266930000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.068333645000000, 0.617580925000000, 0.946266930000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.568333645000000, 0.617580925000000, 0.946266930000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.431666355000000, 0.367580925000000, 0.553733070000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.931666355000000, 0.367580925000000, 0.553733070000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.431666355000000, 0.867580925000000, 0.553733070000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.931666355000000, 0.867580925000000, 0.553733070000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.431666355000000, 0.382419075000000, 0.053733070000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.931666355000000, 0.382419075000000, 0.053733070000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.431666355000000, 0.882419075000000, 0.053733070000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.931666355000000, 0.882419075000000, 0.053733070000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.068333645000000, 0.132419075000000, 0.446266930000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.568333645000000, 0.132419075000000, 0.446266930000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.068333645000000, 0.632419075000000, 0.446266930000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.568333645000000, 0.632419075000000, 0.446266930000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 53 - symbol: Ba # 57 coordinates: [ 0.379452735000000, 0.267772035000000, 0.249018950000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.879452735000000, 0.267772035000000, 0.249018950000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 59 coordinates: [ 0.379452735000000, 0.767772035000000, 0.249018950000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 60 coordinates: [ 0.879452735000000, 0.767772035000000, 0.249018950000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 61 coordinates: [ 0.120547265000000, 0.017772035000000, 0.250981050000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.620547265000000, 0.017772035000000, 0.250981050000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 63 coordinates: [ 0.120547265000000, 0.517772035000000, 0.250981050000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 64 coordinates: [ 0.620547265000000, 0.517772035000000, 0.250981050000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.379452735000000, 0.482227965000000, 0.749018950000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.879452735000000, 0.482227965000000, 0.749018950000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.379452735000000, 0.982227965000000, 0.749018950000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.879452735000000, 0.982227965000000, 0.749018950000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.120547265000000, 0.232227965000000, 0.750981050000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.620547265000000, 0.232227965000000, 0.750981050000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.120547265000000, 0.732227965000000, 0.750981050000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.620547265000000, 0.732227965000000, 0.750981050000000 ] mass: 137.327000 reduced_to: 69 - symbol: U # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 77 - symbol: U # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 77 - symbol: U # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 77 - symbol: U # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.808839950000000, -0.085658970000000, -0.588308370000000 ] - [ -0.095215000000000, -1.464663730000000, 0.290314260000000 ] - [ -0.595533240000000, 0.243486300000000, -3.497723220000000 ]- # 2 (O) - [ -1.808839950000001, 0.085658970000000, -0.588308370000000 ] - [ 0.095215000000000, -1.464663730000000, -0.290314260000000 ] - [ -0.595533240000001, -0.243486300000000, -3.497723220000000 ]- # 3 (O) - [ -1.808839950000001, -0.085658970000000, -0.588308370000000 ] - [ -0.095215000000000, -1.464663730000000, 0.290314260000000 ] - [ -0.595533240000001, 0.243486300000000, -3.497723220000000 ]- # 4 (O) - [ -1.808839950000001, 0.085658970000000, -0.588308370000000 ] - [ 0.095215000000000, -1.464663730000000, -0.290314260000000 ] - [ -0.595533240000001, -0.243486300000000, -3.497723220000000 ]- # 5 (O) - [ -2.863440690000000, 0.970949220000000, 0.319084990000000 ] - [ 0.963402840000000, -2.265907960000000, -0.182277700000000 ] - [ 0.345807800000000, -0.190261130000000, -1.569022480000000 ]- # 6 (O) - [ -2.863440690000000, -0.970949220000000, 0.319084990000000 ] - [ -0.963402840000000, -2.265907960000000, 0.182277700000000 ] - [ 0.345807800000000, 0.190261130000000, -1.569022480000000 ]- # 7 (O) - [ -2.863440690000000, 0.970949220000000, 0.319084990000000 ] - [ 0.963402840000000, -2.265907960000000, -0.182277700000000 ] - [ 0.345807800000000, -0.190261130000000, -1.569022480000000 ]- # 8 (O) - [ -2.863440690000000, -0.970949220000000, 0.319084990000000 ] - [ -0.963402840000000, -2.265907960000000, 0.182277700000000 ] - [ 0.345807800000000, 0.190261130000000, -1.569022480000000 ]- # 9 (O) - [ -2.221027670000000, 0.946689360000000, 0.343694260000000 ] - [ 0.972233990000000, -2.967267150000000, -0.489859150000000 ] - [ 0.323808700000000, -0.489124460000000, -1.585257920000000 ]- # 10 (O) - [ -2.221027670000000, -0.946689360000000, 0.343694260000000 ] - [ -0.972233990000000, -2.967267150000000, 0.489859150000000 ] - [ 0.323808700000000, 0.489124460000000, -1.585257920000000 ]- # 11 (O) - [ -2.221027670000000, 0.946689360000000, 0.343694260000000 ] - [ 0.972233990000000, -2.967267150000000, -0.489859150000000 ] - [ 0.323808700000000, -0.489124460000000, -1.585257920000000 ]- # 12 (O) - [ -2.221027670000000, -0.946689360000000, 0.343694260000000 ] - [ -0.972233990000000, -2.967267150000000, 0.489859150000000 ] - [ 0.323808700000000, 0.489124460000000, -1.585257920000000 ]- # 13 (Sr) - [ 2.984379740000000, -0.165581530000000, 0.302131420000000 ] - [ 0.097794400000000, 3.018098280000000, 0.092820660000000 ] - [ -0.202369260000000, 0.141284800000000, 2.982119600000000 ]- # 14 (Sr) - [ 2.984379740000000, 0.165581530000000, 0.302131420000000 ] - [ -0.097794400000000, 3.018098280000001, -0.092820660000000 ] - [ -0.202369260000000, -0.141284800000000, 2.982119600000000 ]- # 15 (Ba) - [ 2.810112730000000, -0.150609720000000, -0.155807400000000 ] - [ -0.185862530000000, 2.676406860000000, 0.023639130000000 ] - [ 0.090482700000000, 0.140126700000000, 2.563143210000000 ]- # 16 (Ba) - [ 2.810112730000000, 0.150609720000000, -0.155807400000000 ] - [ 0.185862530000000, 2.676406860000000, -0.023639130000000 ] - [ 0.090482700000000, -0.140126700000000, 2.563143210000000 ]- # 17 (Ba) - [ 2.810112730000000, 0.150609720000000, -0.155807400000000 ] - [ 0.185862530000000, 2.676406860000000, -0.023639130000000 ] - [ 0.090482700000000, -0.140126700000000, 2.563143210000000 ]- # 18 (Ba) - [ 2.810112730000000, -0.150609720000000, -0.155807400000000 ] - [ -0.185862530000000, 2.676406860000000, 0.023639130000000 ] - [ 0.090482700000000, 0.140126700000000, 2.563143210000000 ]- # 19 (U) - [ 5.182011400000000, -0.097070960000000, -0.139458370000000 ] - [ -0.167832910000000, 5.024765710000000, -0.219442920000000 ] - [ -0.126762660000000, -0.130746730000000, 5.195601240000000 ]- # 20 (U) - [ 5.182011400000000, 0.097070960000000, -0.139458370000000 ] - [ 0.167832910000000, 5.024765710000000, 0.219442920000000 ] - [ -0.126762660000000, 0.130746730000000, 5.195601240000000 ]dielectric_constant: - 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