# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/93e88b55-732e-40e8-bc4f-834a3a1d0b49/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 Sr2CaUO6 / P2_1/c (14) / materials id 14551](https://mdr.nims.go.jp/datasets/94d6ebe7-bf5f-4e3b-881a-9466bd660df1) ## 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: - [ 5.897659190000000, 0.000000000000000, 0.002150820000000 ] # a - [ 0.000000000000000, 6.055053120000000, 0.000000000000000 ] # b - [ -5.862132710000000, 0.000000000000000, 8.401320150000000 ] # c points: - symbol: O # 1 coordinates: [ 0.130219630000000, 0.456870090000000, 0.234807810000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.869780370000000, 0.956870090000000, 0.265192190000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.869780370000000, 0.543129910000000, 0.765192190000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.130219630000000, 0.043129910000000, 0.734807810000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.332858910000000, 0.189908530000000, 0.549649920000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.667141090000000, 0.689908530000000, 0.950350080000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.667141090000000, 0.810091470000000, 0.450350080000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.332858910000000, 0.310091470000000, 0.049649920000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.250259790000000, 0.779675870000000, 0.061965920000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.749740210000000, 0.279675870000000, 0.438034080000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.749740210000000, 0.220324130000000, 0.938034080000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.250259790000000, 0.720324130000000, 0.561965920000000 ] mass: 15.999400 - symbol: Ca # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Sr # 15 coordinates: [ 0.266626970000000, 0.451684700000000, 0.752717130000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.733373030000000, 0.951684700000000, 0.747282870000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.266626970000000, 0.048315300000000, 0.252717130000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.733373030000000, 0.548315300000000, 0.247282870000000 ] mass: 87.620000 - 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 - [ 0.169515661200925, 0.000000000000000, 0.118281803888073 ] # a* - [ 0.000000000000000, 0.165151317450374, 0.000000000000000 ] # b* - [ -0.000043397664643, 0.000000000000000, 0.118998631081874 ] # c*unit_cell: lattice: - [ 5.897659190000000, 0.000000000000000, 0.002150820000000 ] # a - [ 0.000000000000000, 6.055053120000000, 0.000000000000000 ] # b - [ -5.862132710000000, 0.000000000000000, 8.401320150000000 ] # c points: - symbol: O # 1 coordinates: [ 0.130219630000000, 0.456870090000000, 0.234807810000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.869780370000000, 0.956870090000000, 0.265192190000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.869780370000000, 0.543129910000000, 0.765192190000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.130219630000000, 0.043129910000000, 0.734807810000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.332858910000000, 0.189908530000000, 0.549649920000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.667141090000000, 0.689908530000000, 0.950350080000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.667141090000000, 0.810091470000000, 0.450350080000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.332858910000000, 0.310091470000000, 0.049649920000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.250259790000000, 0.779675870000000, 0.061965920000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.749740210000000, 0.279675870000000, 0.438034080000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.749740210000000, 0.220324130000000, 0.938034080000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.250259790000000, 0.720324130000000, 0.561965920000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.266626970000000, 0.451684700000000, 0.752717130000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.733373030000000, 0.951684700000000, 0.747282870000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.266626970000000, 0.048315300000000, 0.252717130000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.733373030000000, 0.548315300000000, 0.247282870000000 ] mass: 87.620000 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: - [ 11.795318379999999, 0.000000000000000, 0.004301640000000 ] # a - [ 0.000000000000000, 12.110106240000000, 0.000000000000000 ] # b - [ -5.862132710000000, 0.000000000000000, 8.401320150000000 ] # c points: - symbol: O # 1 coordinates: [ 0.065109815000000, 0.228435045000000, 0.234807810000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.565109815000000, 0.228435045000000, 0.234807810000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.065109815000000, 0.728435045000000, 0.234807810000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.565109815000000, 0.728435045000000, 0.234807810000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.434890185000000, 0.478435045000000, 0.265192190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.934890185000000, 0.478435045000000, 0.265192190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.434890185000000, 0.978435045000000, 0.265192190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.934890185000000, 0.978435045000000, 0.265192190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.434890185000000, 0.271564955000000, 0.765192190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.934890185000000, 0.271564955000000, 0.765192190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.434890185000000, 0.771564955000000, 0.765192190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.934890185000000, 0.771564955000000, 0.765192190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.065109815000000, 0.021564955000000, 0.734807810000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.565109815000000, 0.021564955000000, 0.734807810000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.065109815000000, 0.521564955000000, 0.734807810000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.565109815000000, 0.521564955000000, 0.734807810000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.166429455000000, 0.094954265000000, 0.549649920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.666429455000000, 0.094954265000000, 0.549649920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.166429455000000, 0.594954265000000, 0.549649920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.666429455000000, 0.594954265000000, 0.549649920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.333570545000000, 0.344954265000000, 0.950350080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.833570545000000, 0.344954265000000, 0.950350080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.333570545000000, 0.844954265000000, 0.950350080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.833570545000000, 0.844954265000000, 0.950350080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.333570545000000, 0.405045735000000, 0.450350080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.833570545000000, 0.405045735000000, 0.450350080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.333570545000000, 0.905045735000000, 0.450350080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.833570545000000, 0.905045735000000, 0.450350080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.166429455000000, 0.155045735000000, 0.049649920000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.666429455000000, 0.155045735000000, 0.049649920000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.166429455000000, 0.655045735000000, 0.049649920000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.666429455000000, 0.655045735000000, 0.049649920000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.125129895000000, 0.389837935000000, 0.061965920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.625129895000000, 0.389837935000000, 0.061965920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.125129895000000, 0.889837935000000, 0.061965920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.625129895000000, 0.889837935000000, 0.061965920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.374870105000000, 0.139837935000000, 0.438034080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.874870105000000, 0.139837935000000, 0.438034080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.374870105000000, 0.639837935000000, 0.438034080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.874870105000000, 0.639837935000000, 0.438034080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.374870105000000, 0.110162065000000, 0.938034080000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.874870105000000, 0.110162065000000, 0.938034080000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.374870105000000, 0.610162065000000, 0.938034080000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.874870105000000, 0.610162065000000, 0.938034080000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.125129895000000, 0.360162065000000, 0.561965920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.625129895000000, 0.360162065000000, 0.561965920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.125129895000000, 0.860162065000000, 0.561965920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.625129895000000, 0.860162065000000, 0.561965920000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ca # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.133313485000000, 0.225842350000000, 0.752717130000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.633313485000000, 0.225842350000000, 0.752717130000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.133313485000000, 0.725842350000000, 0.752717130000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.633313485000000, 0.725842350000000, 0.752717130000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.366686515000000, 0.475842350000000, 0.747282870000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.866686515000000, 0.475842350000000, 0.747282870000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.366686515000000, 0.975842350000000, 0.747282870000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.866686515000000, 0.975842350000000, 0.747282870000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 65 coordinates: [ 0.133313485000000, 0.024157650000000, 0.252717130000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.633313485000000, 0.024157650000000, 0.252717130000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.133313485000000, 0.524157650000000, 0.252717130000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.633313485000000, 0.524157650000000, 0.252717130000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.366686515000000, 0.274157650000000, 0.247282870000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.866686515000000, 0.274157650000000, 0.247282870000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.366686515000000, 0.774157650000000, 0.247282870000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.866686515000000, 0.774157650000000, 0.247282870000000 ] mass: 87.620000 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) - [ -1.712726910000000, 0.065127040000000, 0.551373840000000 ] - [ 0.099871000000000, -1.415660070000000, 0.334399130000000 ] - [ 0.573654120000000, 0.274590530000000, -3.381420900000000 ]- # 2 (O) - [ -1.712726910000000, -0.065127040000000, 0.551373840000000 ] - [ -0.099871000000000, -1.415660070000000, -0.334399130000000 ] - [ 0.573654120000000, -0.274590530000000, -3.381420900000000 ]- # 3 (O) - [ -1.712726910000000, 0.065127040000000, 0.551373840000000 ] - [ 0.099871000000000, -1.415660070000000, 0.334399130000000 ] - [ 0.573654120000000, 0.274590530000000, -3.381420900000000 ]- # 4 (O) - [ -1.712726910000000, -0.065127040000000, 0.551373840000000 ] - [ -0.099871000000000, -1.415660070000000, -0.334399130000000 ] - [ 0.573654120000000, -0.274590530000000, -3.381420900000000 ]- # 5 (O) - [ -2.807729340000000, -0.952367780000000, -0.299482010000000 ] - [ -0.959721990000000, -2.160381760000000, -0.190841230000000 ] - [ -0.334285320000000, -0.148736190000000, -1.503631580000000 ]- # 6 (O) - [ -2.807729340000000, 0.952367780000000, -0.299482010000000 ] - [ 0.959721990000000, -2.160381760000000, 0.190841230000000 ] - [ -0.334285320000000, 0.148736190000000, -1.503631580000000 ]- # 7 (O) - [ -2.807729340000000, -0.952367780000000, -0.299482010000000 ] - [ -0.959721990000000, -2.160381760000000, -0.190841230000000 ] - [ -0.334285320000000, -0.148736190000000, -1.503631580000000 ]- # 8 (O) - [ -2.807729340000000, 0.952367780000000, -0.299482010000000 ] - [ 0.959721990000000, -2.160381760000000, 0.190841230000000 ] - [ -0.334285320000000, 0.148736190000000, -1.503631580000000 ]- # 9 (O) - [ -2.092923190000000, -0.943439880000000, -0.337351950000000 ] - [ -0.948635260000000, -2.924817990000000, -0.530682050000000 ] - [ -0.324987410000000, -0.486147420000000, -1.516967560000000 ]- # 10 (O) - [ -2.092923190000000, 0.943439880000000, -0.337351950000000 ] - [ 0.948635260000000, -2.924817990000000, 0.530682050000000 ] - [ -0.324987410000000, 0.486147420000000, -1.516967560000000 ]- # 11 (O) - [ -2.092923190000000, -0.943439880000000, -0.337351950000000 ] - [ -0.948635260000000, -2.924817990000000, -0.530682050000000 ] - [ -0.324987410000000, -0.486147420000000, -1.516967560000000 ]- # 12 (O) - [ -2.092923190000000, 0.943439880000000, -0.337351950000000 ] - [ 0.948635260000000, -2.924817990000000, 0.530682050000000 ] - [ -0.324987410000000, 0.486147420000000, -1.516967560000000 ]- # 13 (Ca) - [ 2.879418540000000, 0.232547000000000, -0.375239550000000 ] - [ -0.198276490000000, 3.009059010000000, 0.084286290000000 ] - [ 0.324226270000000, 0.193674240000000, 2.896337680000000 ]- # 14 (Ca) - [ 2.879418540000000, -0.232547000000000, -0.375239550000000 ] - [ 0.198276490000000, 3.009059010000000, -0.084286290000000 ] - [ 0.324226270000000, -0.193674240000000, 2.896337680000000 ]- # 15 (Sr) - [ 2.572422570000000, 0.113855820000000, 0.157119280000000 ] - [ 0.204876160000000, 2.504602950000000, 0.052404590000000 ] - [ -0.074613800000000, 0.206232380000000, 2.391247790000000 ]- # 16 (Sr) - [ 2.572422570000000, -0.113855820000000, 0.157119280000000 ] - [ -0.204876160000000, 2.504602950000000, -0.052404590000000 ] - [ -0.074613800000000, -0.206232380000000, 2.391247790000000 ]- # 17 (Sr) - [ 2.572422570000000, -0.113855820000000, 0.157119280000000 ] - [ -0.204876160000000, 2.504602950000000, -0.052404590000000 ] - [ -0.074613800000000, -0.206232380000000, 2.391247790000000 ]- # 18 (Sr) - [ 2.572422570000000, 0.113855820000000, 0.157119280000000 ] - [ 0.204876160000000, 2.504602950000000, 0.052404590000000 ] - [ -0.074613800000000, 0.206232380000000, 2.391247790000000 ]- # 19 (U) - [ 5.202495220000000, 0.137800200000000, 0.231921240000000 ] - [ 0.080169750000000, 4.983454710000000, -0.180775180000000 ] - [ -0.003761460000000, -0.087427570000000, 5.125206860000000 ]- # 20 (U) - [ 5.202495220000000, -0.137800200000000, 0.231921240000000 ] - [ -0.080169750000000, 4.983454710000000, 0.180775180000000 ] - [ -0.003761460000000, 0.087427570000000, 5.125206860000000 ]dielectric_constant: - 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