# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2af95bf-bed0-47f6-9700-e3fcb05d7bce/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 PrLuO3 / Pnma (62) / materials id 21872](https://mdr.nims.go.jp/datasets/b6dda1dc-70f2-4df8-8d8c-2e73c144399a) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.938548890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.252448140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.703361180000000 ] # c points: - symbol: O # 1 coordinates: [ 0.801927580000000, 0.933673430000000, 0.195987080000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.698072420000000, 0.066326570000000, 0.695987080000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.301927580000000, 0.566326570000000, 0.304012920000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.198072420000000, 0.433673430000000, 0.804012920000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.198072420000000, 0.066326570000000, 0.804012920000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.301927580000000, 0.933673430000000, 0.304012920000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.698072420000000, 0.433673430000000, 0.695987080000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.801927580000000, 0.566326570000000, 0.195987080000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.947260510000000, 0.750000000000000, 0.623953630000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.552739490000000, 0.250000000000000, 0.123953630000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.447260510000000, 0.750000000000000, 0.876046370000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.052739490000000, 0.250000000000000, 0.376046370000000 ] mass: 15.999400 - symbol: Pr # 13 coordinates: [ 0.555344690000000, 0.750000000000000, 0.481526110000000 ] mass: 140.907650 - symbol: Pr # 14 coordinates: [ 0.944655310000000, 0.250000000000000, 0.981526110000000 ] mass: 140.907650 - symbol: Pr # 15 coordinates: [ 0.055344690000000, 0.750000000000000, 0.018473890000000 ] mass: 140.907650 - symbol: Pr # 16 coordinates: [ 0.444655310000000, 0.250000000000000, 0.518473890000000 ] mass: 140.907650 - symbol: Lu # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 - symbol: Lu # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ 0.168391305438929, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.121176162883466, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175335204704676 ] # c*unit_cell: lattice: - [ 5.938548890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.252448140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.703361180000000 ] # c points: - symbol: O # 1 coordinates: [ 0.801927580000000, 0.933673430000000, 0.195987080000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.698072420000000, 0.066326570000000, 0.695987080000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.301927580000000, 0.566326570000000, 0.304012920000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.198072420000000, 0.433673430000000, 0.804012920000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.198072420000000, 0.066326570000000, 0.804012920000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.301927580000000, 0.933673430000000, 0.304012920000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.698072420000000, 0.433673430000000, 0.695987080000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.801927580000000, 0.566326570000000, 0.195987080000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.947260510000000, 0.750000000000000, 0.623953630000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.552739490000000, 0.250000000000000, 0.123953630000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.447260510000000, 0.750000000000000, 0.876046370000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.052739490000000, 0.250000000000000, 0.376046370000000 ] mass: 15.999400 reduced_to: 12 - symbol: Pr # 13 coordinates: [ 0.555344690000000, 0.750000000000000, 0.481526110000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.944655310000000, 0.250000000000000, 0.981526110000000 ] mass: 140.907650 reduced_to: 14 - symbol: Pr # 15 coordinates: [ 0.055344690000000, 0.750000000000000, 0.018473890000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 16 coordinates: [ 0.444655310000000, 0.250000000000000, 0.518473890000000 ] mass: 140.907650 reduced_to: 16 - symbol: Lu # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 18 - symbol: Lu # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 19 - symbol: Lu # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 20supercell: lattice: - [ 11.877097780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.252448140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.406722360000000 ] # c points: - symbol: O # 1 coordinates: [ 0.400963790000000, 0.933673430000000, 0.097993540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.900963790000000, 0.933673430000000, 0.097993540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.400963790000000, 0.933673430000000, 0.597993540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.900963790000000, 0.933673430000000, 0.597993540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.349036210000000, 0.066326570000000, 0.347993540000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.849036210000000, 0.066326570000000, 0.347993540000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.349036210000000, 0.066326570000000, 0.847993540000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.849036210000000, 0.066326570000000, 0.847993540000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.150963790000000, 0.566326570000000, 0.152006460000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.650963790000000, 0.566326570000000, 0.152006460000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.150963790000000, 0.566326570000000, 0.652006460000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.650963790000000, 0.566326570000000, 0.652006460000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.099036210000000, 0.433673430000000, 0.402006460000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.599036210000000, 0.433673430000000, 0.402006460000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.099036210000000, 0.433673430000000, 0.902006460000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.599036210000000, 0.433673430000000, 0.902006460000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.099036210000000, 0.066326570000000, 0.402006460000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.599036210000000, 0.066326570000000, 0.402006460000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.099036210000000, 0.066326570000000, 0.902006460000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.599036210000000, 0.066326570000000, 0.902006460000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.150963790000000, 0.933673430000000, 0.152006460000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.650963790000000, 0.933673430000000, 0.152006460000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.150963790000000, 0.933673430000000, 0.652006460000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.650963790000000, 0.933673430000000, 0.652006460000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.349036210000000, 0.433673430000000, 0.347993540000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.849036210000000, 0.433673430000000, 0.347993540000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.349036210000000, 0.433673430000000, 0.847993540000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.849036210000000, 0.433673430000000, 0.847993540000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.400963790000000, 0.566326570000000, 0.097993540000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.900963790000000, 0.566326570000000, 0.097993540000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.400963790000000, 0.566326570000000, 0.597993540000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.900963790000000, 0.566326570000000, 0.597993540000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.473630255000000, 0.750000000000000, 0.311976815000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.973630255000000, 0.750000000000000, 0.311976815000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.473630255000000, 0.750000000000000, 0.811976815000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.973630255000000, 0.750000000000000, 0.811976815000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.276369745000000, 0.250000000000000, 0.061976815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.776369745000000, 0.250000000000000, 0.061976815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.276369745000000, 0.250000000000000, 0.561976815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.776369745000000, 0.250000000000000, 0.561976815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.223630255000000, 0.750000000000000, 0.438023185000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.723630255000000, 0.750000000000000, 0.438023185000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.223630255000000, 0.750000000000000, 0.938023185000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.723630255000000, 0.750000000000000, 0.938023185000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.026369745000000, 0.250000000000000, 0.188023185000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.526369745000000, 0.250000000000000, 0.188023185000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.026369745000000, 0.250000000000000, 0.688023185000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.526369745000000, 0.250000000000000, 0.688023185000000 ] mass: 15.999400 reduced_to: 45 - symbol: Pr # 49 coordinates: [ 0.277672345000000, 0.750000000000000, 0.240763055000000 ] mass: 140.907650 reduced_to: 49 - symbol: Pr # 50 coordinates: [ 0.777672345000000, 0.750000000000000, 0.240763055000000 ] mass: 140.907650 reduced_to: 49 - symbol: Pr # 51 coordinates: [ 0.277672345000000, 0.750000000000000, 0.740763055000000 ] mass: 140.907650 reduced_to: 49 - symbol: Pr # 52 coordinates: [ 0.777672345000000, 0.750000000000000, 0.740763055000000 ] mass: 140.907650 reduced_to: 49 - symbol: Pr # 53 coordinates: [ 0.472327655000000, 0.250000000000000, 0.490763055000000 ] mass: 140.907650 reduced_to: 53 - symbol: Pr # 54 coordinates: [ 0.972327655000000, 0.250000000000000, 0.490763055000000 ] mass: 140.907650 reduced_to: 53 - symbol: Pr # 55 coordinates: [ 0.472327655000000, 0.250000000000000, 0.990763055000000 ] mass: 140.907650 reduced_to: 53 - symbol: Pr # 56 coordinates: [ 0.972327655000000, 0.250000000000000, 0.990763055000000 ] mass: 140.907650 reduced_to: 53 - symbol: Pr # 57 coordinates: [ 0.027672345000000, 0.750000000000000, 0.009236945000000 ] mass: 140.907650 reduced_to: 57 - symbol: Pr # 58 coordinates: [ 0.527672345000000, 0.750000000000000, 0.009236945000000 ] mass: 140.907650 reduced_to: 57 - symbol: Pr # 59 coordinates: [ 0.027672345000000, 0.750000000000000, 0.509236945000000 ] mass: 140.907650 reduced_to: 57 - symbol: Pr # 60 coordinates: [ 0.527672345000000, 0.750000000000000, 0.509236945000000 ] mass: 140.907650 reduced_to: 57 - symbol: Pr # 61 coordinates: [ 0.222327655000000, 0.250000000000000, 0.259236945000000 ] mass: 140.907650 reduced_to: 61 - symbol: Pr # 62 coordinates: [ 0.722327655000000, 0.250000000000000, 0.259236945000000 ] mass: 140.907650 reduced_to: 61 - symbol: Pr # 63 coordinates: [ 0.222327655000000, 0.250000000000000, 0.759236945000000 ] mass: 140.907650 reduced_to: 61 - symbol: Pr # 64 coordinates: [ 0.722327655000000, 0.250000000000000, 0.759236945000000 ] mass: 140.907650 reduced_to: 61 - symbol: Lu # 65 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 65 - symbol: Lu # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 65 - symbol: Lu # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 65 - symbol: Lu # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 65 - symbol: Lu # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 69 - symbol: Lu # 70 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 69 - symbol: Lu # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 69 - symbol: Lu # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 69 - symbol: Lu # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 73 - symbol: Lu # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 73 - symbol: Lu # 75 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 73 - symbol: Lu # 76 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 73 - symbol: Lu # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 77 - symbol: Lu # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 77 - symbol: Lu # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 77 - symbol: Lu # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.861713450000000, 0.221325430000000, -0.260730290000000 ] - [ 0.263688010000000, -2.233671480000000, -0.047307130000000 ] - [ -0.243211760000000, -0.005761740000000, -2.649104770000000 ]- # 2 (O) - [ -2.861713450000000, 0.221325430000000, 0.260730290000000 ] - [ 0.263688010000000, -2.233671480000000, 0.047307130000000 ] - [ 0.243211760000000, 0.005761740000000, -2.649104770000000 ]- # 3 (O) - [ -2.861713450000000, -0.221325430000000, 0.260730290000000 ] - [ -0.263688010000000, -2.233671480000000, -0.047307130000000 ] - [ 0.243211760000000, -0.005761740000000, -2.649104770000000 ]- # 4 (O) - [ -2.861713450000000, -0.221325430000000, -0.260730290000000 ] - [ -0.263688010000000, -2.233671480000000, 0.047307130000000 ] - [ -0.243211760000000, 0.005761740000000, -2.649104770000000 ]- # 5 (O) - [ -2.861713450000000, 0.221325430000000, -0.260730290000000 ] - [ 0.263688010000000, -2.233671480000000, -0.047307130000000 ] - [ -0.243211760000000, -0.005761740000000, -2.649104770000000 ]- # 6 (O) - [ -2.861713450000000, 0.221325430000000, 0.260730290000000 ] - [ 0.263688010000000, -2.233671480000000, 0.047307130000000 ] - [ 0.243211760000000, 0.005761740000000, -2.649104770000000 ]- # 7 (O) - [ -2.861713450000000, -0.221325430000000, 0.260730290000000 ] - [ -0.263688010000000, -2.233671480000000, -0.047307130000000 ] - [ 0.243211760000000, -0.005761740000000, -2.649104770000000 ]- # 8 (O) - [ -2.861713450000000, -0.221325430000000, -0.260730290000000 ] - [ -0.263688010000000, -2.233671480000000, 0.047307130000000 ] - [ -0.243211760000000, 0.005761740000000, -2.649104770000000 ]- # 9 (O) - [ -2.255306280000000, 0.000000000000000, -0.451052580000000 ] - [ 0.000000000000000, -2.843730530000000, 0.000000000000000 ] - [ -0.480427640000000, 0.000000000000000, -2.781315340000000 ]- # 10 (O) - [ -2.255306280000000, 0.000000000000000, 0.451052580000000 ] - [ 0.000000000000000, -2.843730530000000, 0.000000000000000 ] - [ 0.480427640000000, 0.000000000000000, -2.781315340000000 ]- # 11 (O) - [ -2.255306280000000, 0.000000000000000, 0.451052580000000 ] - [ 0.000000000000000, -2.843730530000000, 0.000000000000000 ] - [ 0.480427640000000, 0.000000000000000, -2.781315340000000 ]- # 12 (O) - [ -2.255306280000000, 0.000000000000000, -0.451052580000000 ] - [ 0.000000000000000, -2.843730530000000, 0.000000000000000 ] - [ -0.480427640000000, 0.000000000000000, -2.781315340000000 ]- # 13 (Pr) - [ 4.130368800000000, 0.000000000000000, 0.075810800000000 ] - [ 0.000000000000000, 3.520214010000001, 0.000000000000000 ] - [ 0.277486600000000, 0.000000000000000, 4.239119680000000 ]- # 14 (Pr) - [ 4.130368800000000, 0.000000000000000, -0.075810800000000 ] - [ 0.000000000000000, 3.520214010000001, 0.000000000000000 ] - [ -0.277486600000000, 0.000000000000000, 4.239119680000000 ]- # 15 (Pr) - [ 4.130368800000000, 0.000000000000000, -0.075810800000000 ] - [ 0.000000000000000, 3.520214010000001, 0.000000000000000 ] - [ -0.277486600000000, 0.000000000000000, 4.239119680000000 ]- # 16 (Pr) - [ 4.130368800000000, 0.000000000000000, 0.075810800000000 ] - [ 0.000000000000000, 3.520214010000001, 0.000000000000000 ] - [ 0.277486600000000, 0.000000000000000, 4.239119680000000 ]- # 17 (Lu) - [ 3.848364360000001, -0.151112160000000, -0.238352220000000 ] - [ -0.113348720000000, 3.790859470000000, -0.244612480000000 ] - [ -0.082427630000000, -0.087265590000000, 3.840405210000000 ]- # 18 (Lu) - [ 3.848364360000001, -0.151112160000000, 0.238352220000000 ] - [ -0.113348720000000, 3.790859470000001, 0.244612480000000 ] - [ 0.082427630000000, 0.087265590000000, 3.840405210000000 ]- # 19 (Lu) - [ 3.848364360000001, 0.151112160000000, 0.238352220000000 ] - [ 0.113348720000000, 3.790859470000001, -0.244612480000000 ] - [ 0.082427630000000, -0.087265590000000, 3.840405210000000 ]- # 20 (Lu) - [ 3.848364360000001, 0.151112160000000, -0.238352220000000 ] - [ 0.113348720000000, 3.790859470000001, 0.244612480000000 ] - [ -0.082427630000000, 0.087265590000000, 3.840405210000000 ]dielectric_constant: - [ 4.642200800000000, 0.000000000000000, 0.000000000000000 ] - 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