# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/06963df3-39f9-422f-a29b-224add90c027/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 ScAlO3 / Pnma (62) / materials id 4471](https://mdr.nims.go.jp/datasets/6973140e-fd5d-4a58-bbc4-55363b8298e7) ## 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: - [ 5.225783580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.209426970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.924577810000000 ] # c points: - symbol: O # 1 coordinates: [ 0.194461140000000, 0.937738400000000, 0.190873070000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.305538860000000, 0.062261600000000, 0.690873070000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.694461140000000, 0.562261600000000, 0.309126930000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.805538860000000, 0.437738400000000, 0.809126930000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.805538860000000, 0.062261600000000, 0.809126930000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.694461140000000, 0.937738400000000, 0.309126930000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.305538860000000, 0.437738400000000, 0.690873070000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.194461140000000, 0.562261600000000, 0.190873070000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.454816510000000, 0.250000000000000, 0.122063150000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.045183490000000, 0.750000000000000, 0.622063150000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.954816510000000, 0.250000000000000, 0.377936850000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.545183490000000, 0.750000000000000, 0.877936850000000 ] mass: 15.999400 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Sc # 17 coordinates: [ 0.429868880000000, 0.750000000000000, 0.477802460000000 ] mass: 44.955912 - symbol: Sc # 18 coordinates: [ 0.070131120000000, 0.250000000000000, 0.977802460000000 ] mass: 44.955912 - symbol: Sc # 19 coordinates: [ 0.929868880000000, 0.750000000000000, 0.022197540000000 ] mass: 44.955912 - symbol: Sc # 20 coordinates: [ 0.570131120000000, 0.250000000000000, 0.522197540000000 ] mass: 44.955912 reciprocal_lattice: # without 2pi - [ 0.191358862205312, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.138707279255511, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.203063092630879 ] # c*unit_cell: lattice: - [ 5.225783580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.209426970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.924577810000000 ] # c points: - symbol: O # 1 coordinates: [ 0.194461140000000, 0.937738400000000, 0.190873070000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.305538860000000, 0.062261600000000, 0.690873070000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.694461140000000, 0.562261600000000, 0.309126930000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.805538860000000, 0.437738400000000, 0.809126930000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.805538860000000, 0.062261600000000, 0.809126930000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.694461140000000, 0.937738400000000, 0.309126930000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.305538860000000, 0.437738400000000, 0.690873070000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.194461140000000, 0.562261600000000, 0.190873070000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.454816510000000, 0.250000000000000, 0.122063150000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.045183490000000, 0.750000000000000, 0.622063150000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.954816510000000, 0.250000000000000, 0.377936850000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.545183490000000, 0.750000000000000, 0.877936850000000 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 16 - symbol: Sc # 17 coordinates: [ 0.429868880000000, 0.750000000000000, 0.477802460000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 18 coordinates: [ 0.070131120000000, 0.250000000000000, 0.977802460000000 ] mass: 44.955912 reduced_to: 18 - symbol: Sc # 19 coordinates: [ 0.929868880000000, 0.750000000000000, 0.022197540000000 ] mass: 44.955912 reduced_to: 19 - symbol: Sc # 20 coordinates: [ 0.570131120000000, 0.250000000000000, 0.522197540000000 ] mass: 44.955912 reduced_to: 20supercell: lattice: - [ 10.451567160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.209426970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.849155619999999 ] # c points: - symbol: O # 1 coordinates: [ 0.097230570000000, 0.937738400000000, 0.095436535000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.597230570000000, 0.937738400000000, 0.095436535000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.097230570000000, 0.937738400000000, 0.595436535000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.597230570000000, 0.937738400000000, 0.595436535000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.152769430000000, 0.062261600000000, 0.345436535000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.652769430000000, 0.062261600000000, 0.345436535000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.152769430000000, 0.062261600000000, 0.845436535000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.652769430000000, 0.062261600000000, 0.845436535000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.347230570000000, 0.562261600000000, 0.154563465000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.847230570000000, 0.562261600000000, 0.154563465000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.347230570000000, 0.562261600000000, 0.654563465000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.847230570000000, 0.562261600000000, 0.654563465000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.402769430000000, 0.437738400000000, 0.404563465000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.902769430000000, 0.437738400000000, 0.404563465000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.402769430000000, 0.437738400000000, 0.904563465000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.902769430000000, 0.437738400000000, 0.904563465000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.402769430000000, 0.062261600000000, 0.404563465000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.902769430000000, 0.062261600000000, 0.404563465000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.402769430000000, 0.062261600000000, 0.904563465000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.902769430000000, 0.062261600000000, 0.904563465000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.347230570000000, 0.937738400000000, 0.154563465000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.847230570000000, 0.937738400000000, 0.154563465000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.347230570000000, 0.937738400000000, 0.654563465000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.847230570000000, 0.937738400000000, 0.654563465000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.152769430000000, 0.437738400000000, 0.345436535000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.652769430000000, 0.437738400000000, 0.345436535000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.152769430000000, 0.437738400000000, 0.845436535000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.652769430000000, 0.437738400000000, 0.845436535000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.097230570000000, 0.562261600000000, 0.095436535000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.597230570000000, 0.562261600000000, 0.095436535000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.097230570000000, 0.562261600000000, 0.595436535000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.597230570000000, 0.562261600000000, 0.595436535000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.227408255000000, 0.250000000000000, 0.061031575000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.727408255000000, 0.250000000000000, 0.061031575000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.227408255000000, 0.250000000000000, 0.561031575000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.727408255000000, 0.250000000000000, 0.561031575000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.022591745000000, 0.750000000000000, 0.311031575000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.522591745000000, 0.750000000000000, 0.311031575000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.022591745000000, 0.750000000000000, 0.811031575000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.522591745000000, 0.750000000000000, 0.811031575000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.477408255000000, 0.250000000000000, 0.188968425000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.977408255000000, 0.250000000000000, 0.188968425000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.477408255000000, 0.250000000000000, 0.688968425000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.977408255000000, 0.250000000000000, 0.688968425000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.272591745000000, 0.750000000000000, 0.438968425000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.772591745000000, 0.750000000000000, 0.438968425000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.272591745000000, 0.750000000000000, 0.938968425000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.772591745000000, 0.750000000000000, 0.938968425000000 ] mass: 15.999400 reduced_to: 45 - symbol: Al # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 55 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 56 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 57 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 58 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 61 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 62 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Sc # 65 coordinates: [ 0.214934440000000, 0.750000000000000, 0.238901230000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 66 coordinates: [ 0.714934440000000, 0.750000000000000, 0.238901230000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 67 coordinates: [ 0.214934440000000, 0.750000000000000, 0.738901230000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 68 coordinates: [ 0.714934440000000, 0.750000000000000, 0.738901230000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 69 coordinates: [ 0.035065560000000, 0.250000000000000, 0.488901230000000 ] mass: 44.955912 reduced_to: 69 - symbol: Sc # 70 coordinates: [ 0.535065560000000, 0.250000000000000, 0.488901230000000 ] mass: 44.955912 reduced_to: 69 - symbol: Sc # 71 coordinates: [ 0.035065560000000, 0.250000000000000, 0.988901230000000 ] mass: 44.955912 reduced_to: 69 - symbol: Sc # 72 coordinates: [ 0.535065560000000, 0.250000000000000, 0.988901230000000 ] mass: 44.955912 reduced_to: 69 - symbol: Sc # 73 coordinates: [ 0.464934440000000, 0.750000000000000, 0.011098770000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 74 coordinates: [ 0.964934440000000, 0.750000000000000, 0.011098770000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 75 coordinates: [ 0.464934440000000, 0.750000000000000, 0.511098770000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 76 coordinates: [ 0.964934440000000, 0.750000000000000, 0.511098770000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 77 coordinates: [ 0.285065560000000, 0.250000000000000, 0.261098770000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 78 coordinates: [ 0.785065560000000, 0.250000000000000, 0.261098770000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 79 coordinates: [ 0.285065560000000, 0.250000000000000, 0.761098770000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 80 coordinates: [ 0.785065560000000, 0.250000000000000, 0.761098770000000 ] mass: 44.955912 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.393483110000000, -0.117078870000000, -0.035765900000000 ] - [ -0.142351860000000, -2.137447410000000, 0.120081050000000 ] - [ -0.085617420000000, 0.133253580000000, -2.208671410000000 ]- # 2 (O) - [ -2.393483110000000, -0.117078870000000, 0.035765900000000 ] - [ -0.142351860000000, -2.137447410000000, -0.120081050000000 ] - [ 0.085617420000000, -0.133253580000000, -2.208671410000000 ]- # 3 (O) - [ -2.393483110000000, 0.117078870000000, 0.035765900000000 ] - [ 0.142351860000000, -2.137447410000000, 0.120081050000000 ] - [ 0.085617420000000, 0.133253580000000, -2.208671410000000 ]- # 4 (O) - [ -2.393483110000000, 0.117078870000000, -0.035765900000000 ] - [ 0.142351860000000, -2.137447410000000, -0.120081050000000 ] - [ -0.085617420000000, -0.133253580000000, -2.208671410000000 ]- # 5 (O) - [ -2.393483110000000, -0.117078870000000, -0.035765900000000 ] - [ -0.142351860000000, -2.137447410000000, 0.120081050000000 ] - [ -0.085617420000000, 0.133253580000000, -2.208671410000000 ]- # 6 (O) - [ -2.393483110000000, -0.117078870000000, 0.035765900000000 ] - [ -0.142351860000000, -2.137447410000000, -0.120081050000000 ] - [ 0.085617420000000, -0.133253580000000, -2.208671410000000 ]- # 7 (O) - [ -2.393483110000000, 0.117078870000000, 0.035765900000000 ] - [ 0.142351860000000, -2.137447410000000, 0.120081050000000 ] - [ 0.085617420000000, 0.133253580000000, -2.208671410000000 ]- # 8 (O) - [ -2.393483110000000, 0.117078870000000, -0.035765900000000 ] - [ 0.142351860000000, -2.137447410000000, -0.120081050000000 ] - [ -0.085617420000000, -0.133253580000000, -2.208671410000000 ]- # 9 (O) - [ -2.174766640000000, 0.000000000000000, -0.487476430000000 ] - [ 0.000000000000000, -2.161965620000000, 0.000000000000000 ] - [ -0.539092920000000, 0.000000000000000, -2.554151990000000 ]- # 10 (O) - [ -2.174766640000000, 0.000000000000000, 0.487476430000000 ] - [ 0.000000000000000, -2.161965620000000, 0.000000000000000 ] - [ 0.539092920000000, 0.000000000000000, -2.554151990000000 ]- # 11 (O) - [ -2.174766640000000, 0.000000000000000, 0.487476430000000 ] - [ 0.000000000000000, -2.161965620000000, 0.000000000000000 ] - [ 0.539092920000000, 0.000000000000000, -2.554151990000000 ]- # 12 (O) - [ -2.174766640000000, 0.000000000000000, -0.487476430000000 ] - [ 0.000000000000000, -2.161965620000000, 0.000000000000000 ] - [ -0.539092920000000, 0.000000000000000, -2.554151990000000 ]- # 13 (Al) - [ 2.988880630000000, -0.065493490000000, 0.342796480000000 ] - [ 0.035803860000000, 2.963346340000000, 0.256195310000000 ] - [ 0.051331040000000, -0.139637340000000, 2.913535100000000 ]- # 14 (Al) - [ 2.988880630000000, -0.065493490000000, -0.342796480000000 ] - [ 0.035803860000000, 2.963346340000000, -0.256195310000000 ] - [ -0.051331040000000, 0.139637340000000, 2.913535100000000 ]- # 15 (Al) - [ 2.988880630000000, 0.065493490000000, -0.342796480000000 ] - [ -0.035803860000000, 2.963346340000000, 0.256195310000000 ] - [ -0.051331040000000, -0.139637340000000, 2.913535100000000 ]- # 16 (Al) - [ 2.988880630000000, 0.065493490000000, 0.342796480000000 ] - [ -0.035803860000000, 2.963346340000000, -0.256195310000000 ] - [ 0.051331040000000, 0.139637340000000, 2.913535100000000 ]- # 17 (Sc) - [ 3.972852240000000, 0.000000000000000, 0.152266720000000 ] - [ 0.000000000000000, 3.473514100000000, 0.000000000000000 ] - [ -0.231513610000000, 0.000000000000000, 4.057959720000000 ]- # 18 (Sc) - [ 3.972852240000000, 0.000000000000000, -0.152266720000000 ] - [ 0.000000000000000, 3.473514100000000, 0.000000000000000 ] - [ 0.231513610000000, 0.000000000000000, 4.057959720000000 ]- # 19 (Sc) - [ 3.972852240000000, 0.000000000000000, -0.152266720000000 ] - [ 0.000000000000000, 3.473514100000000, 0.000000000000000 ] - [ 0.231513610000000, 0.000000000000000, 4.057959720000000 ]- # 20 (Sc) - [ 3.972852240000000, 0.000000000000000, 0.152266720000000 ] - [ 0.000000000000000, 3.473514100000000, 0.000000000000000 ] - [ -0.231513610000000, 0.000000000000000, 4.057959720000000 ]dielectric_constant: - 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