# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e97339bf-620d-4178-a84a-830191e144ce/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 Ca3UO6 / P2_1/c (14) / materials id 5960](https://mdr.nims.go.jp/datasets/56fc4830-9347-4f0f-b8d6-6edf89a8d7b5) ## 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: - [ 5.684052230000000, 0.000000000000000, 0.008546800000000 ] # a - [ 0.000000000000000, 5.918528680000000, 0.000000000000000 ] # b - [ -5.571915570000000, 0.000000000000000, 8.246683310000000 ] # c points: - symbol: O # 1 coordinates: [ 0.101373730000000, 0.428825190000000, 0.232559270000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.898626270000000, 0.928825190000000, 0.267440730000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.898626270000000, 0.571174810000000, 0.767440730000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.101373730000000, 0.071174810000000, 0.732559270000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.352799730000000, 0.179190260000000, 0.555689510000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.647200270000000, 0.679190260000000, 0.944310490000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.647200270000000, 0.820809740000000, 0.444310490000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.352799730000000, 0.320809740000000, 0.055689510000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.262355840000000, 0.785433250000000, 0.084004220000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.737644160000000, 0.285433250000000, 0.415995780000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.737644160000000, 0.214566750000000, 0.915995780000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.262355840000000, 0.714566750000000, 0.584004220000000 ] mass: 15.999400 - symbol: Ca # 13 coordinates: [ 0.276843750000000, 0.446505640000000, 0.759700090000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.723156250000000, 0.946505640000000, 0.740299910000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.276843750000000, 0.053494360000000, 0.259700090000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.723156250000000, 0.553494360000000, 0.240299910000000 ] mass: 40.078000 - 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 - [ 0.175752270478913, 0.000000000000000, 0.118747959092454 ] # a* - [ 0.000000000000000, 0.168960911413544, 0.000000000000000 ] # b* - [ -0.000182148319374, 0.000000000000000, 0.121137801391239 ] # c*unit_cell: lattice: - [ 5.684052230000000, 0.000000000000000, 0.008546800000000 ] # a - [ 0.000000000000000, 5.918528680000000, 0.000000000000000 ] # b - [ -5.571915570000000, 0.000000000000000, 8.246683310000000 ] # c points: - symbol: O # 1 coordinates: [ 0.101373730000000, 0.428825190000000, 0.232559270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.898626270000000, 0.928825190000000, 0.267440730000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.898626270000000, 0.571174810000000, 0.767440730000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.101373730000000, 0.071174810000000, 0.732559270000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.352799730000000, 0.179190260000000, 0.555689510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.647200270000000, 0.679190260000000, 0.944310490000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.647200270000000, 0.820809740000000, 0.444310490000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.352799730000000, 0.320809740000000, 0.055689510000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.262355840000000, 0.785433250000000, 0.084004220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.737644160000000, 0.285433250000000, 0.415995780000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.737644160000000, 0.214566750000000, 0.915995780000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.262355840000000, 0.714566750000000, 0.584004220000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.276843750000000, 0.446505640000000, 0.759700090000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.723156250000000, 0.946505640000000, 0.740299910000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.276843750000000, 0.053494360000000, 0.259700090000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.723156250000000, 0.553494360000000, 0.240299910000000 ] mass: 40.078000 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: - [ 11.368104460000000, 0.000000000000000, 0.017093600000000 ] # a - [ 0.000000000000000, 11.837057359999999, 0.000000000000000 ] # b - [ -5.571915570000000, 0.000000000000000, 8.246683310000000 ] # c points: - symbol: O # 1 coordinates: [ 0.050686865000000, 0.214412595000000, 0.232559270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.550686865000000, 0.214412595000000, 0.232559270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.050686865000000, 0.714412595000000, 0.232559270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.550686865000000, 0.714412595000000, 0.232559270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.449313135000000, 0.464412595000000, 0.267440730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.949313135000000, 0.464412595000000, 0.267440730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.449313135000000, 0.964412595000000, 0.267440730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.949313135000000, 0.964412595000000, 0.267440730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.449313135000000, 0.285587405000000, 0.767440730000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.949313135000000, 0.285587405000000, 0.767440730000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.449313135000000, 0.785587405000000, 0.767440730000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.949313135000000, 0.785587405000000, 0.767440730000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.050686865000000, 0.035587405000000, 0.732559270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.550686865000000, 0.035587405000000, 0.732559270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.050686865000000, 0.535587405000000, 0.732559270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.550686865000000, 0.535587405000000, 0.732559270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.176399865000000, 0.089595130000000, 0.555689510000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.676399865000000, 0.089595130000000, 0.555689510000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.176399865000000, 0.589595130000000, 0.555689510000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.676399865000000, 0.589595130000000, 0.555689510000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.323600135000000, 0.339595130000000, 0.944310490000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.823600135000000, 0.339595130000000, 0.944310490000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.323600135000000, 0.839595130000000, 0.944310490000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.823600135000000, 0.839595130000000, 0.944310490000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.323600135000000, 0.410404870000000, 0.444310490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.823600135000000, 0.410404870000000, 0.444310490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.323600135000000, 0.910404870000000, 0.444310490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.823600135000000, 0.910404870000000, 0.444310490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.176399865000000, 0.160404870000000, 0.055689510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.676399865000000, 0.160404870000000, 0.055689510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.176399865000000, 0.660404870000000, 0.055689510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.676399865000000, 0.660404870000000, 0.055689510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.131177920000000, 0.392716625000000, 0.084004220000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.631177920000000, 0.392716625000000, 0.084004220000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.131177920000000, 0.892716625000000, 0.084004220000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.631177920000000, 0.892716625000000, 0.084004220000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.368822080000000, 0.142716625000000, 0.415995780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.868822080000000, 0.142716625000000, 0.415995780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.368822080000000, 0.642716625000000, 0.415995780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.868822080000000, 0.642716625000000, 0.415995780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.368822080000000, 0.107283375000000, 0.915995780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.868822080000000, 0.107283375000000, 0.915995780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.368822080000000, 0.607283375000000, 0.915995780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.868822080000000, 0.607283375000000, 0.915995780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.131177920000000, 0.357283375000000, 0.584004220000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.631177920000000, 0.357283375000000, 0.584004220000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.131177920000000, 0.857283375000000, 0.584004220000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.631177920000000, 0.857283375000000, 0.584004220000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ca # 49 coordinates: [ 0.138421875000000, 0.223252820000000, 0.759700090000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.638421875000000, 0.223252820000000, 0.759700090000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.138421875000000, 0.723252820000000, 0.759700090000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.638421875000000, 0.723252820000000, 0.759700090000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 53 coordinates: [ 0.361578125000000, 0.473252820000000, 0.740299910000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 54 coordinates: [ 0.861578125000000, 0.473252820000000, 0.740299910000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 55 coordinates: [ 0.361578125000000, 0.973252820000000, 0.740299910000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 56 coordinates: [ 0.861578125000000, 0.973252820000000, 0.740299910000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 65 coordinates: [ 0.138421875000000, 0.026747180000000, 0.259700090000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.638421875000000, 0.026747180000000, 0.259700090000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.138421875000000, 0.526747180000000, 0.259700090000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.638421875000000, 0.526747180000000, 0.259700090000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.361578125000000, 0.276747180000000, 0.240299910000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.861578125000000, 0.276747180000000, 0.240299910000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.361578125000000, 0.776747180000000, 0.240299910000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.861578125000000, 0.776747180000000, 0.240299910000000 ] mass: 40.078000 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) - [ -1.801717540000000, 0.058955740000000, 0.613229690000000 ] - [ 0.084777380000000, -1.480987160000000, 0.493943420000000 ] - [ 0.616488520000000, 0.394326110000000, -3.171962740000001 ]- # 2 (O) - [ -1.801717540000000, -0.058955740000000, 0.613229690000000 ] - [ -0.084777380000000, -1.480987160000000, -0.493943420000000 ] - [ 0.616488520000000, -0.394326110000000, -3.171962740000001 ]- # 3 (O) - [ -1.801717540000000, 0.058955740000000, 0.613229690000000 ] - [ 0.084777380000000, -1.480987160000000, 0.493943420000000 ] - [ 0.616488520000000, 0.394326110000000, -3.171962740000001 ]- # 4 (O) - [ -1.801717540000000, -0.058955740000000, 0.613229690000000 ] - [ -0.084777380000000, -1.480987160000000, -0.493943420000000 ] - [ 0.616488520000000, -0.394326110000000, -3.171962740000001 ]- # 5 (O) - [ -2.878797740000000, -0.929310520000000, -0.350043770000000 ] - [ -0.950790410000000, -2.089686750000000, -0.189838120000000 ] - [ -0.383074030000000, -0.096015210000000, -1.499457310000000 ]- # 6 (O) - [ -2.878797740000000, 0.929310520000000, -0.350043770000000 ] - [ 0.950790410000000, -2.089686750000000, 0.189838120000000 ] - [ -0.383074030000000, 0.096015210000000, -1.499457310000000 ]- # 7 (O) - [ -2.878797740000000, -0.929310520000000, -0.350043770000000 ] - [ -0.950790410000000, -2.089686750000000, -0.189838120000000 ] - [ -0.383074030000000, -0.096015210000000, -1.499457310000000 ]- # 8 (O) - [ -2.878797740000000, 0.929310520000000, -0.350043770000000 ] - [ 0.950790410000000, -2.089686750000000, 0.189838120000000 ] - [ -0.383074030000000, 0.096015210000000, -1.499457310000000 ]- # 9 (O) - [ -2.011106630000000, -0.857047850000000, -0.376508810000000 ] - [ -0.844811470000000, -2.936581620000000, -0.694302260000000 ] - [ -0.338003910000000, -0.658543330000000, -1.599650510000000 ]- # 10 (O) - [ -2.011106630000000, 0.857047850000000, -0.376508810000000 ] - [ 0.844811470000000, -2.936581620000000, 0.694302260000000 ] - [ -0.338003910000000, 0.658543330000000, -1.599650510000000 ]- # 11 (O) - [ -2.011106630000000, -0.857047850000000, -0.376508810000000 ] - [ -0.844811470000000, -2.936581620000000, -0.694302260000000 ] - [ -0.338003910000000, -0.658543330000000, -1.599650510000000 ]- # 12 (O) - [ -2.011106630000000, 0.857047850000000, -0.376508810000000 ] - [ 0.844811470000000, -2.936581620000000, 0.694302260000000 ] - [ -0.338003910000000, 0.658543330000000, -1.599650510000000 ]- # 13 (Ca) - [ 2.544572940000000, 0.090745840000000, 0.195302550000000 ] - [ 0.266905340000000, 2.476549690000000, 0.025870290000000 ] - [ -0.066659000000000, 0.273275860000000, 2.316689340000000 ]- # 14 (Ca) - [ 2.544572940000000, -0.090745840000000, 0.195302550000000 ] - [ -0.266905340000000, 2.476549690000000, -0.025870290000000 ] - [ -0.066659000000000, -0.273275860000000, 2.316689340000000 ]- # 15 (Ca) - [ 2.790167540000000, 0.275327640000000, -0.401459490000000 ] - [ -0.213314440000000, 3.040603720000000, 0.114723630000000 ] - [ 0.336466250000000, 0.267114480000000, 2.729082440000000 ]- # 16 (Ca) - [ 2.790167540000000, -0.275327640000000, -0.401459490000000 ] - [ 0.213314440000000, 3.040603720000000, -0.114723630000000 ] - [ 0.336466250000000, -0.267114480000000, 2.729082440000000 ]- # 17 (Ca) - [ 2.544572940000000, -0.090745840000000, 0.195302550000000 ] - [ -0.266905340000000, 2.476549690000000, -0.025870290000000 ] - [ -0.066659000000000, -0.273275860000000, 2.316689340000000 ]- # 18 (Ca) - [ 2.544572940000000, 0.090745840000000, 0.195302550000000 ] - [ 0.266905340000000, 2.476549690000000, 0.025870290000000 ] - [ -0.066659000000000, 0.273275860000000, 2.316689340000000 ]- # 19 (U) - [ 5.503930420000000, 0.137354360000000, 0.237500170000000 ] - [ 0.038440000000000, 5.020807950000000, -0.122203960000000 ] - [ 0.006030590000000, 0.066909770000000, 5.179680010000000 ]- # 20 (U) - [ 5.503930420000000, -0.137354360000000, 0.237500170000000 ] - [ -0.038440000000000, 5.020807950000000, 0.122203960000000 ] - [ 0.006030590000000, -0.066909770000000, 5.179680010000000 ]dielectric_constant: - 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