# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02934fdd-19e2-4c28-ad1f-b48ea1ea84a2/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 NaTaO3 / Pnma (62) / materials id 3858](https://mdr.nims.go.jp/datasets/6a6d7aa6-4c82-4f22-a418-ac6c5885ae07) ## 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: - [ 5.530858020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.789097740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.470965810000000 ] # c points: - symbol: O # 1 coordinates: [ 0.785915710000000, 0.466157910000000, 0.213249160000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.214084290000000, 0.966157910000000, 0.786750840000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.285915710000000, 0.466157910000000, 0.286750840000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.714084290000000, 0.966157910000000, 0.713249160000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.785915710000000, 0.033842090000000, 0.213249160000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.214084290000000, 0.533842090000000, 0.786750840000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.285915710000000, 0.033842090000000, 0.286750840000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.714084290000000, 0.533842090000000, 0.713249160000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.512603020000000, 0.750000000000000, 0.066231640000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.487396980000000, 0.250000000000000, 0.933768360000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.012603020000000, 0.750000000000000, 0.433768360000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.987396980000000, 0.250000000000000, 0.566231640000000 ] mass: 15.999400 - symbol: Na # 13 coordinates: [ 0.977365030000000, 0.750000000000000, 0.996211000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.022634970000000, 0.250000000000000, 0.003789000000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.477365030000000, 0.750000000000000, 0.503789000000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.522634970000000, 0.250000000000000, 0.496211000000000 ] mass: 22.989769 - symbol: Ta # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.180803773371857, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128384574616983, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.182783083413201 ] # c*unit_cell: lattice: - [ 5.530858020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.789097740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.470965810000000 ] # c points: - symbol: O # 1 coordinates: [ 0.785915710000000, 0.466157910000000, 0.213249160000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.214084290000000, 0.966157910000000, 0.786750840000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.285915710000000, 0.466157910000000, 0.286750840000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.714084290000000, 0.966157910000000, 0.713249160000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.785915710000000, 0.033842090000000, 0.213249160000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.214084290000000, 0.533842090000000, 0.786750840000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.285915710000000, 0.033842090000000, 0.286750840000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.714084290000000, 0.533842090000000, 0.713249160000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.512603020000000, 0.750000000000000, 0.066231640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.487396980000000, 0.250000000000000, 0.933768360000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.012603020000000, 0.750000000000000, 0.433768360000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.987396980000000, 0.250000000000000, 0.566231640000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.977365030000000, 0.750000000000000, 0.996211000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.022634970000000, 0.250000000000000, 0.003789000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.477365030000000, 0.750000000000000, 0.503789000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.522634970000000, 0.250000000000000, 0.496211000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Ta # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 18 - symbol: Ta # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 19 - symbol: Ta # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 20supercell: lattice: - [ 11.061716040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.789097740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.941931620000000 ] # c points: - symbol: O # 1 coordinates: [ 0.392957855000000, 0.466157910000000, 0.106624580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.892957855000000, 0.466157910000000, 0.106624580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.392957855000000, 0.466157910000000, 0.606624580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.892957855000000, 0.466157910000000, 0.606624580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.107042145000000, 0.966157910000000, 0.393375420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.607042145000000, 0.966157910000000, 0.393375420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.107042145000000, 0.966157910000000, 0.893375420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.607042145000000, 0.966157910000000, 0.893375420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.142957855000000, 0.466157910000000, 0.143375420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.642957855000000, 0.466157910000000, 0.143375420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.142957855000000, 0.466157910000000, 0.643375420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.642957855000000, 0.466157910000000, 0.643375420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.357042145000000, 0.966157910000000, 0.356624580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.857042145000000, 0.966157910000000, 0.356624580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.357042145000000, 0.966157910000000, 0.856624580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.857042145000000, 0.966157910000000, 0.856624580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.392957855000000, 0.033842090000000, 0.106624580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.892957855000000, 0.033842090000000, 0.106624580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.392957855000000, 0.033842090000000, 0.606624580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.892957855000000, 0.033842090000000, 0.606624580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.107042145000000, 0.533842090000000, 0.393375420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.607042145000000, 0.533842090000000, 0.393375420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.107042145000000, 0.533842090000000, 0.893375420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.607042145000000, 0.533842090000000, 0.893375420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.142957855000000, 0.033842090000000, 0.143375420000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.642957855000000, 0.033842090000000, 0.143375420000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.142957855000000, 0.033842090000000, 0.643375420000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.642957855000000, 0.033842090000000, 0.643375420000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.357042145000000, 0.533842090000000, 0.356624580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.857042145000000, 0.533842090000000, 0.356624580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.357042145000000, 0.533842090000000, 0.856624580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.857042145000000, 0.533842090000000, 0.856624580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.256301510000000, 0.750000000000000, 0.033115820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.756301510000000, 0.750000000000000, 0.033115820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.256301510000000, 0.750000000000000, 0.533115820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.756301510000000, 0.750000000000000, 0.533115820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.243698490000000, 0.250000000000000, 0.466884180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.743698490000000, 0.250000000000000, 0.466884180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.243698490000000, 0.250000000000000, 0.966884180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.743698490000000, 0.250000000000000, 0.966884180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.006301510000000, 0.750000000000000, 0.216884180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.506301510000000, 0.750000000000000, 0.216884180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.006301510000000, 0.750000000000000, 0.716884180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.506301510000000, 0.750000000000000, 0.716884180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.493698490000000, 0.250000000000000, 0.283115820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.993698490000000, 0.250000000000000, 0.283115820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.493698490000000, 0.250000000000000, 0.783115820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.993698490000000, 0.250000000000000, 0.783115820000000 ] mass: 15.999400 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.488682515000000, 0.750000000000000, 0.498105500000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.988682515000000, 0.750000000000000, 0.498105500000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.488682515000000, 0.750000000000000, 0.998105500000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.988682515000000, 0.750000000000000, 0.998105500000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.011317485000000, 0.250000000000000, 0.001894500000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.511317485000000, 0.250000000000000, 0.001894500000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.011317485000000, 0.250000000000000, 0.501894500000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.511317485000000, 0.250000000000000, 0.501894500000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.238682515000000, 0.750000000000000, 0.251894500000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.738682515000000, 0.750000000000000, 0.251894500000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.238682515000000, 0.750000000000000, 0.751894500000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.738682515000000, 0.750000000000000, 0.751894500000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.261317485000000, 0.250000000000000, 0.248105500000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.761317485000000, 0.250000000000000, 0.248105500000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.261317485000000, 0.250000000000000, 0.748105500000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.761317485000000, 0.250000000000000, 0.748105500000000 ] mass: 22.989769 reduced_to: 61 - symbol: Ta # 65 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 69 - symbol: Ta # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 69 - symbol: Ta # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 69 - symbol: Ta # 72 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 69 - symbol: Ta # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 79 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 80 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 77born_effective_charge:- # 1 (O) - [ -4.031438860000000, 0.024814740000000, -2.401726450000000 ] - [ 0.015811520000000, -1.584469460000000, -0.013242390000000 ] - [ -2.352749990000000, -0.012755560000000, -3.925445080000000 ]- # 2 (O) - [ -4.031438860000000, -0.024814740000000, -2.401726450000000 ] - [ -0.015811520000000, -1.584469460000000, 0.013242390000000 ] - [ -2.352749990000000, 0.012755560000000, -3.925445080000000 ]- # 3 (O) - [ -4.031438860000000, 0.024814740000000, 2.401726450000000 ] - [ 0.015811520000000, -1.584469460000000, 0.013242390000000 ] - [ 2.352749990000000, 0.012755560000000, -3.925445080000000 ]- # 4 (O) - [ -4.031438860000000, -0.024814740000000, 2.401726450000000 ] - [ -0.015811520000000, -1.584469460000000, -0.013242390000000 ] - [ 2.352749990000000, -0.012755560000000, -3.925445080000000 ]- # 5 (O) - [ -4.031438860000000, -0.024814740000000, -2.401726450000000 ] - [ -0.015811520000000, -1.584469460000000, 0.013242390000000 ] - [ -2.352749990000000, 0.012755560000000, -3.925445080000000 ]- # 6 (O) - [ -4.031438860000000, 0.024814740000000, -2.401726450000000 ] - [ 0.015811520000000, -1.584469460000000, -0.013242390000000 ] - [ -2.352749990000000, -0.012755560000000, -3.925445080000000 ]- # 7 (O) - [ -4.031438860000000, -0.024814740000000, 2.401726450000000 ] - [ -0.015811520000000, -1.584469460000000, -0.013242390000000 ] - [ 2.352749990000000, -0.012755560000000, -3.925445080000000 ]- # 8 (O) - [ -4.031438860000000, 0.024814740000000, 2.401726450000000 ] - [ 0.015811520000000, -1.584469460000000, 0.013242390000000 ] - [ 2.352749990000000, 0.012755560000000, -3.925445080000000 ]- # 9 (O) - [ -1.545796080000000, 0.000000000000000, 0.114233790000000 ] - [ 0.000000000000000, -6.365003890000001, 0.000000000000000 ] - [ -0.117176290000000, 0.000000000000000, -1.606059310000000 ]- # 10 (O) - [ -1.545796080000000, 0.000000000000000, 0.114233790000000 ] - [ 0.000000000000000, -6.365003890000001, 0.000000000000000 ] - [ -0.117176290000000, 0.000000000000000, -1.606059310000000 ]- # 11 (O) - [ -1.545796080000000, 0.000000000000000, -0.114233790000000 ] - [ 0.000000000000000, -6.365003890000001, 0.000000000000000 ] - [ 0.117176290000000, 0.000000000000000, -1.606059310000000 ]- # 12 (O) - [ -1.545796080000000, 0.000000000000000, -0.114233790000000 ] - [ 0.000000000000000, -6.365003890000001, 0.000000000000000 ] - [ 0.117176290000000, 0.000000000000000, -1.606059310000000 ]- # 13 (Na) - [ 1.095070010000000, 0.000000000000000, -0.058266430000000 ] - [ 0.000000000000000, 1.097219450000000, 0.000000000000000 ] - [ -0.040422570000000, 0.000000000000000, 1.084237160000000 ]- # 14 (Na) - [ 1.095070010000000, 0.000000000000000, -0.058266430000000 ] - [ 0.000000000000000, 1.097219450000000, 0.000000000000000 ] - [ -0.040422570000000, 0.000000000000000, 1.084237160000000 ]- # 15 (Na) - [ 1.095070010000000, 0.000000000000000, 0.058266430000000 ] - [ 0.000000000000000, 1.097219450000000, 0.000000000000000 ] - [ 0.040422570000000, 0.000000000000000, 1.084237160000000 ]- # 16 (Na) - [ 1.095070010000000, 0.000000000000000, 0.058266430000000 ] - [ 0.000000000000000, 1.097219450000000, 0.000000000000000 ] - [ 0.040422570000000, 0.000000000000000, 1.084237160000000 ]- # 17 (Ta) - [ 8.513603789999999, 0.003637020000000, 0.786473720000000 ] - [ 0.196783080000000, 8.436723369999999, -0.972923500000000 ] - [ -0.788995900000000, 1.035422460000000, 8.372712310000001 ]- # 18 (Ta) - [ 8.513603789999999, -0.003637020000000, 0.786473720000000 ] - [ -0.196783080000000, 8.436723369999999, 0.972923500000000 ] - [ -0.788995900000000, -1.035422460000000, 8.372712310000001 ]- # 19 (Ta) - [ 8.513603789999999, 0.003637020000000, -0.786473720000000 ] - [ 0.196783080000000, 8.436723369999999, 0.972923500000000 ] - [ 0.788995900000000, -1.035422460000000, 8.372712310000001 ]- # 20 (Ta) - [ 8.513603789999999, -0.003637020000000, -0.786473720000000 ] - [ -0.196783080000000, 8.436723369999999, -0.972923500000000 ] - [ 0.788995900000000, 1.035422460000000, 8.372712310000001 ]dielectric_constant: - [ 5.446368020000000, 0.000000000000000, 0.000000000000000 ] - 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