# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34026686-70c8-4a10-956b-6d2ab1341016/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 TbAlO3 / Pnma (62) / materials id 4434](https://mdr.nims.go.jp/datasets/b54e650d-e88a-489a-8324-7e1d929002dd) ## 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: - [ 5.317317390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.383216910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.180819120000000 ] # c points: - symbol: O # 1 coordinates: [ 0.791871130000000, 0.455832200000000, 0.791871110000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.708128870000000, 0.544167800000000, 0.291871110000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.291871130000000, 0.044167800000000, 0.708128890000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.208128870000000, 0.955832200000000, 0.208128890000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.208128870000000, 0.544167800000000, 0.208128890000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.291871130000000, 0.455832200000000, 0.708128890000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.708128870000000, 0.955832200000000, 0.291871110000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.791871130000000, 0.044167800000000, 0.791871110000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.979643210000000, 0.250000000000000, 0.416731540000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.520356790000000, 0.750000000000000, 0.916731540000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.479643210000000, 0.250000000000000, 0.083268460000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.020356790000000, 0.750000000000000, 0.583268460000000 ] mass: 15.999400 - symbol: Al # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Tb # 17 coordinates: [ 0.551676200000000, 0.250000000000000, 0.512521260000000 ] mass: 158.925350 - symbol: Tb # 18 coordinates: [ 0.948323800000000, 0.750000000000000, 0.012521260000000 ] mass: 158.925350 - symbol: Tb # 19 coordinates: [ 0.051676200000000, 0.250000000000000, 0.987478740000000 ] mass: 158.925350 - symbol: Tb # 20 coordinates: [ 0.448323800000000, 0.750000000000000, 0.487478740000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.188064756465478, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135442316295161, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.193019670603748 ] # c*unit_cell: lattice: - [ 5.317317390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.383216910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.180819120000000 ] # c points: - symbol: O # 1 coordinates: [ 0.791871130000000, 0.455832200000000, 0.791871110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.708128870000000, 0.544167800000000, 0.291871110000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.291871130000000, 0.044167800000000, 0.708128890000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.208128870000000, 0.955832200000000, 0.208128890000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.208128870000000, 0.544167800000000, 0.208128890000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.291871130000000, 0.455832200000000, 0.708128890000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.708128870000000, 0.955832200000000, 0.291871110000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.791871130000000, 0.044167800000000, 0.791871110000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.979643210000000, 0.250000000000000, 0.416731540000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.520356790000000, 0.750000000000000, 0.916731540000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.479643210000000, 0.250000000000000, 0.083268460000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.020356790000000, 0.750000000000000, 0.583268460000000 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 16 - symbol: Tb # 17 coordinates: [ 0.551676200000000, 0.250000000000000, 0.512521260000000 ] mass: 158.925350 reduced_to: 17 - symbol: Tb # 18 coordinates: [ 0.948323800000000, 0.750000000000000, 0.012521260000000 ] mass: 158.925350 reduced_to: 18 - symbol: Tb # 19 coordinates: [ 0.051676200000000, 0.250000000000000, 0.987478740000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 20 coordinates: [ 0.448323800000000, 0.750000000000000, 0.487478740000000 ] mass: 158.925350 reduced_to: 20supercell: lattice: - [ 10.634634780000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.383216910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.361638240000000 ] # c points: - symbol: O # 1 coordinates: [ 0.395935565000000, 0.455832200000000, 0.395935555000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.895935565000000, 0.455832200000000, 0.395935555000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.395935565000000, 0.455832200000000, 0.895935555000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.895935565000000, 0.455832200000000, 0.895935555000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.354064435000000, 0.544167800000000, 0.145935555000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.854064435000000, 0.544167800000000, 0.145935555000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.354064435000000, 0.544167800000000, 0.645935555000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.854064435000000, 0.544167800000000, 0.645935555000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.145935565000000, 0.044167800000000, 0.354064445000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.645935565000000, 0.044167800000000, 0.354064445000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.145935565000000, 0.044167800000000, 0.854064445000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.645935565000000, 0.044167800000000, 0.854064445000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.104064435000000, 0.955832200000000, 0.104064445000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.604064435000000, 0.955832200000000, 0.104064445000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.104064435000000, 0.955832200000000, 0.604064445000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.604064435000000, 0.955832200000000, 0.604064445000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.104064435000000, 0.544167800000000, 0.104064445000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.604064435000000, 0.544167800000000, 0.104064445000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.104064435000000, 0.544167800000000, 0.604064445000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.604064435000000, 0.544167800000000, 0.604064445000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.145935565000000, 0.455832200000000, 0.354064445000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.645935565000000, 0.455832200000000, 0.354064445000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.145935565000000, 0.455832200000000, 0.854064445000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.645935565000000, 0.455832200000000, 0.854064445000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.354064435000000, 0.955832200000000, 0.145935555000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.854064435000000, 0.955832200000000, 0.145935555000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.354064435000000, 0.955832200000000, 0.645935555000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.854064435000000, 0.955832200000000, 0.645935555000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.395935565000000, 0.044167800000000, 0.395935555000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.895935565000000, 0.044167800000000, 0.395935555000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.395935565000000, 0.044167800000000, 0.895935555000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.895935565000000, 0.044167800000000, 0.895935555000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.489821605000000, 0.250000000000000, 0.208365770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.989821605000000, 0.250000000000000, 0.208365770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.489821605000000, 0.250000000000000, 0.708365770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.989821605000000, 0.250000000000000, 0.708365770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.260178395000000, 0.750000000000000, 0.458365770000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.760178395000000, 0.750000000000000, 0.458365770000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.260178395000000, 0.750000000000000, 0.958365770000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.760178395000000, 0.750000000000000, 0.958365770000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.239821605000000, 0.250000000000000, 0.041634230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.739821605000000, 0.250000000000000, 0.041634230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.239821605000000, 0.250000000000000, 0.541634230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.739821605000000, 0.250000000000000, 0.541634230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.010178395000000, 0.750000000000000, 0.291634230000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.510178395000000, 0.750000000000000, 0.291634230000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.010178395000000, 0.750000000000000, 0.791634230000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.510178395000000, 0.750000000000000, 0.791634230000000 ] mass: 15.999400 reduced_to: 45 - symbol: Al # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 61 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 62 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Tb # 65 coordinates: [ 0.275838100000000, 0.250000000000000, 0.256260630000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 66 coordinates: [ 0.775838100000000, 0.250000000000000, 0.256260630000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 67 coordinates: [ 0.275838100000000, 0.250000000000000, 0.756260630000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 68 coordinates: [ 0.775838100000000, 0.250000000000000, 0.756260630000000 ] mass: 158.925350 reduced_to: 65 - symbol: Tb # 69 coordinates: [ 0.474161900000000, 0.750000000000000, 0.006260630000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 70 coordinates: [ 0.974161900000000, 0.750000000000000, 0.006260630000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 71 coordinates: [ 0.474161900000000, 0.750000000000000, 0.506260630000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 72 coordinates: [ 0.974161900000000, 0.750000000000000, 0.506260630000000 ] mass: 158.925350 reduced_to: 69 - symbol: Tb # 73 coordinates: [ 0.025838100000000, 0.250000000000000, 0.493739370000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 74 coordinates: [ 0.525838100000000, 0.250000000000000, 0.493739370000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 75 coordinates: [ 0.025838100000000, 0.250000000000000, 0.993739370000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 76 coordinates: [ 0.525838100000000, 0.250000000000000, 0.993739370000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 77 coordinates: [ 0.224161900000000, 0.750000000000000, 0.243739370000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 78 coordinates: [ 0.724161900000000, 0.750000000000000, 0.243739370000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 79 coordinates: [ 0.224161900000000, 0.750000000000000, 0.743739370000000 ] mass: 158.925350 reduced_to: 77 - symbol: Tb # 80 coordinates: [ 0.724161900000000, 0.750000000000000, 0.743739370000000 ] mass: 158.925350 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.357763750000000, 0.052875680000000, 0.028806290000000 ] - [ 0.083069960000000, -2.208308080000000, -0.116765230000000 ] - [ -0.003487820000000, -0.155386850000000, -2.300084460000000 ]- # 2 (O) - [ -2.357763750000000, 0.052875680000000, -0.028806290000000 ] - [ 0.083069960000000, -2.208308080000000, 0.116765230000000 ] - [ 0.003487820000000, 0.155386850000000, -2.300084460000000 ]- # 3 (O) - [ -2.357763750000000, -0.052875680000000, -0.028806290000000 ] - [ -0.083069960000000, -2.208308080000000, -0.116765230000000 ] - [ 0.003487820000000, -0.155386850000000, -2.300084460000000 ]- # 4 (O) - [ -2.357763750000000, -0.052875680000000, 0.028806290000000 ] - [ -0.083069960000000, -2.208308080000000, 0.116765230000000 ] - [ -0.003487820000000, 0.155386850000000, -2.300084460000000 ]- # 5 (O) - [ -2.357763750000000, 0.052875680000000, 0.028806290000000 ] - [ 0.083069960000000, -2.208308080000000, -0.116765230000000 ] - [ -0.003487820000000, -0.155386850000000, -2.300084460000000 ]- # 6 (O) - [ -2.357763750000000, 0.052875680000000, -0.028806290000000 ] - [ 0.083069960000000, -2.208308080000000, 0.116765230000000 ] - [ 0.003487820000000, 0.155386850000000, -2.300084460000000 ]- # 7 (O) - [ -2.357763750000000, -0.052875680000000, -0.028806290000000 ] - [ -0.083069960000000, -2.208308080000000, -0.116765230000000 ] - [ 0.003487820000000, -0.155386850000000, -2.300084460000000 ]- # 8 (O) - [ -2.357763750000000, -0.052875680000000, 0.028806290000000 ] - [ -0.083069960000000, -2.208308080000000, 0.116765230000000 ] - [ -0.003487820000000, 0.155386850000000, -2.300084460000000 ]- # 9 (O) - [ -2.168050560000000, 0.000000000000000, 0.209691470000000 ] - [ 0.000000000000000, -2.296035410000000, 0.000000000000000 ] - [ 0.328291710000000, 0.000000000000000, -2.426937680000000 ]- # 10 (O) - [ -2.168050560000000, 0.000000000000000, -0.209691470000000 ] - [ 0.000000000000000, -2.296035410000000, 0.000000000000000 ] - [ -0.328291710000000, 0.000000000000000, -2.426937680000000 ]- # 11 (O) - [ -2.168050560000000, 0.000000000000000, -0.209691470000000 ] - [ 0.000000000000000, -2.296035410000000, 0.000000000000000 ] - [ -0.328291710000000, 0.000000000000000, -2.426937680000000 ]- # 12 (O) - [ -2.168050560000000, 0.000000000000000, 0.209691470000000 ] - [ 0.000000000000000, -2.296035410000000, 0.000000000000000 ] - [ 0.328291710000000, 0.000000000000000, -2.426937680000000 ]- # 13 (Al) - [ 2.945209750000000, -0.086396730000000, -0.209698860000000 ] - [ 0.006680330000000, 2.950979340000000, -0.204077490000000 ] - [ -0.008114270000000, 0.058545260000000, 2.924499050000000 ]- # 14 (Al) - [ 2.945209750000000, -0.086396730000000, 0.209698860000000 ] - [ 0.006680330000000, 2.950979340000000, 0.204077490000000 ] - [ 0.008114270000000, -0.058545260000000, 2.924499050000000 ]- # 15 (Al) - [ 2.945209750000000, 0.086396730000000, 0.209698860000000 ] - [ -0.006680330000000, 2.950979340000000, -0.204077490000000 ] - [ 0.008114270000000, 0.058545260000000, 2.924499050000000 ]- # 16 (Al) - [ 2.945209750000000, 0.086396730000000, -0.209698860000000 ] - [ -0.006680330000000, 2.950979340000000, 0.204077490000000 ] - [ -0.008114270000000, -0.058545260000000, 2.924499050000000 ]- # 17 (Tb) - [ 3.938368320000000, 0.000000000000000, 0.027342070000000 ] - [ 0.000000000000000, 3.761672230000000, 0.000000000000000 ] - [ -0.199007520000000, 0.000000000000000, 4.102607540000000 ]- # 18 (Tb) - [ 3.938368320000001, 0.000000000000000, -0.027342070000000 ] - [ 0.000000000000000, 3.761672230000000, 0.000000000000000 ] - [ 0.199007520000000, 0.000000000000000, 4.102607540000000 ]- # 19 (Tb) - [ 3.938368320000001, 0.000000000000000, -0.027342070000000 ] - [ 0.000000000000000, 3.761672230000000, 0.000000000000000 ] - [ 0.199007520000000, 0.000000000000000, 4.102607540000000 ]- # 20 (Tb) - [ 3.938368320000001, 0.000000000000000, 0.027342070000000 ] - [ 0.000000000000000, 3.761672230000000, 0.000000000000000 ] - [ -0.199007520000000, 0.000000000000000, 4.102607540000000 ]dielectric_constant: - 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