# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c9bf5868-1238-4805-995d-42dcfaeabb54/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 NaNbO3 / Pmc2_1 (26) / materials id 4681](https://mdr.nims.go.jp/datasets/b6292cb6-2ad1-46d8-be9f-999728f28c92) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.795569870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.532352920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.601467140000000 ] # c points: - symbol: O # 1 coordinates: [ 0.714706180000000, 0.959454600000000, 0.511244840000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.285293820000000, 0.040545400000000, 0.011244840000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.714706180000000, 0.040545400000000, 0.011244840000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.285293820000000, 0.959454600000000, 0.511244840000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.783355580000000, 0.542373180000000, 0.090149640000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.216644420000000, 0.457626820000000, 0.590149640000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.783355580000000, 0.457626820000000, 0.590149640000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.216644420000000, 0.542373180000000, 0.090149640000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.183946450000000, 0.294844990000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.816053550000000, 0.794844990000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.318480480000000, 0.320507040000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.681519520000000, 0.820507040000000 ] mass: 15.999400 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.758867700000000, 0.252132990000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.241132300000000, 0.752132990000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.758698850000000, 0.290313290000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.241301150000000, 0.790313290000000 ] mass: 22.989769 - symbol: Nb # 17 coordinates: [ 0.250583010000000, 0.744335650000000, 0.772706350000000 ] mass: 92.906380 - symbol: Nb # 18 coordinates: [ 0.749416990000000, 0.255664350000000, 0.272706350000000 ] mass: 92.906380 - symbol: Nb # 19 coordinates: [ 0.250583010000000, 0.255664350000000, 0.272706350000000 ] mass: 92.906380 - symbol: Nb # 20 coordinates: [ 0.749416990000000, 0.744335650000000, 0.772706350000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.128277985660592, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.180754918288908, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.178524657024052 ] # c*unit_cell: lattice: - [ 7.795569870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.532352920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.601467140000000 ] # c points: - symbol: O # 1 coordinates: [ 0.714706180000000, 0.959454600000000, 0.511244840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.285293820000000, 0.040545400000000, 0.011244840000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.714706180000000, 0.040545400000000, 0.011244840000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.285293820000000, 0.959454600000000, 0.511244840000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.783355580000000, 0.542373180000000, 0.090149640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.216644420000000, 0.457626820000000, 0.590149640000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.783355580000000, 0.457626820000000, 0.590149640000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.216644420000000, 0.542373180000000, 0.090149640000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.183946450000000, 0.294844990000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.816053550000000, 0.794844990000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.318480480000000, 0.320507040000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.681519520000000, 0.820507040000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.758867700000000, 0.252132990000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.241132300000000, 0.752132990000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.758698850000000, 0.290313290000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.241301150000000, 0.790313290000000 ] mass: 22.989769 reduced_to: 16 - symbol: Nb # 17 coordinates: [ 0.250583010000000, 0.744335650000000, 0.772706350000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 18 coordinates: [ 0.749416990000000, 0.255664350000000, 0.272706350000000 ] mass: 92.906380 reduced_to: 18 - symbol: Nb # 19 coordinates: [ 0.250583010000000, 0.255664350000000, 0.272706350000000 ] mass: 92.906380 reduced_to: 19 - symbol: Nb # 20 coordinates: [ 0.749416990000000, 0.744335650000000, 0.772706350000000 ] mass: 92.906380 reduced_to: 20supercell: lattice: - [ 7.795569870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.064705840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.202934279999999 ] # c points: - symbol: O # 1 coordinates: [ 0.714706180000000, 0.479727300000000, 0.255622420000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.714706180000000, 0.979727300000000, 0.255622420000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.714706180000000, 0.479727300000000, 0.755622420000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.714706180000000, 0.979727300000000, 0.755622420000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.285293820000000, 0.020272700000000, 0.005622420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.285293820000000, 0.520272700000000, 0.005622420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.285293820000000, 0.020272700000000, 0.505622420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.285293820000000, 0.520272700000000, 0.505622420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.714706180000000, 0.020272700000000, 0.005622420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.714706180000000, 0.520272700000000, 0.005622420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.714706180000000, 0.020272700000000, 0.505622420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.714706180000000, 0.520272700000000, 0.505622420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.285293820000000, 0.479727300000000, 0.255622420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.285293820000000, 0.979727300000000, 0.255622420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.285293820000000, 0.479727300000000, 0.755622420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.285293820000000, 0.979727300000000, 0.755622420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.783355580000000, 0.271186590000000, 0.045074820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.783355580000000, 0.771186590000000, 0.045074820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.783355580000000, 0.271186590000000, 0.545074820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.783355580000000, 0.771186590000000, 0.545074820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.216644420000000, 0.228813410000000, 0.295074820000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.216644420000000, 0.728813410000000, 0.295074820000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.216644420000000, 0.228813410000000, 0.795074820000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.216644420000000, 0.728813410000000, 0.795074820000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.783355580000000, 0.228813410000000, 0.295074820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.783355580000000, 0.728813410000000, 0.295074820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.783355580000000, 0.228813410000000, 0.795074820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.783355580000000, 0.728813410000000, 0.795074820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.216644420000000, 0.271186590000000, 0.045074820000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.216644420000000, 0.771186590000000, 0.045074820000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.216644420000000, 0.271186590000000, 0.545074820000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.216644420000000, 0.771186590000000, 0.545074820000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.091973225000000, 0.147422495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.591973225000000, 0.147422495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.091973225000000, 0.647422495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.591973225000000, 0.647422495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.408026775000000, 0.397422495000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.908026775000000, 0.397422495000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.408026775000000, 0.897422495000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.908026775000000, 0.897422495000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.159240240000000, 0.160253520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.659240240000000, 0.160253520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.500000000000000, 0.159240240000000, 0.660253520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.659240240000000, 0.660253520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.340759760000000, 0.410253520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.840759760000000, 0.410253520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.340759760000000, 0.910253520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.840759760000000, 0.910253520000000 ] mass: 15.999400 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.500000000000000, 0.379433850000000, 0.126066495000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.500000000000000, 0.879433850000000, 0.126066495000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.500000000000000, 0.379433850000000, 0.626066495000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.500000000000000, 0.879433850000000, 0.626066495000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.500000000000000, 0.120566150000000, 0.376066495000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.500000000000000, 0.620566150000000, 0.376066495000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.500000000000000, 0.120566150000000, 0.876066495000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.500000000000000, 0.620566150000000, 0.876066495000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.000000000000000, 0.379349425000000, 0.145156645000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.000000000000000, 0.879349425000000, 0.145156645000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.000000000000000, 0.379349425000000, 0.645156645000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.000000000000000, 0.879349425000000, 0.645156645000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.120650575000000, 0.395156645000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.000000000000000, 0.620650575000000, 0.395156645000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.000000000000000, 0.120650575000000, 0.895156645000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.000000000000000, 0.620650575000000, 0.895156645000000 ] mass: 22.989769 reduced_to: 61 - symbol: Nb # 65 coordinates: [ 0.250583010000000, 0.372167825000000, 0.386353175000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 66 coordinates: [ 0.250583010000000, 0.872167825000000, 0.386353175000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 67 coordinates: [ 0.250583010000000, 0.372167825000000, 0.886353175000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 68 coordinates: [ 0.250583010000000, 0.872167825000000, 0.886353175000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 69 coordinates: [ 0.749416990000000, 0.127832175000000, 0.136353175000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 70 coordinates: [ 0.749416990000000, 0.627832175000000, 0.136353175000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 71 coordinates: [ 0.749416990000000, 0.127832175000000, 0.636353175000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 72 coordinates: [ 0.749416990000000, 0.627832175000000, 0.636353175000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 73 coordinates: [ 0.250583010000000, 0.127832175000000, 0.136353175000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 74 coordinates: [ 0.250583010000000, 0.627832175000000, 0.136353175000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 75 coordinates: [ 0.250583010000000, 0.127832175000000, 0.636353175000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 76 coordinates: [ 0.250583010000000, 0.627832175000000, 0.636353175000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 77 coordinates: [ 0.749416990000000, 0.372167825000000, 0.386353175000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 78 coordinates: [ 0.749416990000000, 0.872167825000000, 0.386353175000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 79 coordinates: [ 0.749416990000000, 0.372167825000000, 0.886353175000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 80 coordinates: [ 0.749416990000000, 0.872167825000000, 0.886353175000000 ] mass: 92.906380 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.549794900000000, 0.061699380000000, -0.100858060000000 ] - [ 0.124821960000000, -3.808193370000000, 2.418806470000000 ] - [ -0.105836120000000, 2.297815510000000, -3.657746760000000 ]- # 2 (O) - [ -1.549794900000000, 0.061699380000000, 0.100858060000000 ] - [ 0.124821960000000, -3.808193370000000, -2.418806470000000 ] - [ 0.105836120000000, -2.297815510000000, -3.657746760000000 ]- # 3 (O) - [ -1.549794900000000, -0.061699380000000, -0.100858060000000 ] - [ -0.124821960000000, -3.808193370000000, -2.418806470000000 ] - [ -0.105836120000000, -2.297815510000000, -3.657746760000000 ]- # 4 (O) - [ -1.549794900000000, -0.061699380000000, 0.100858060000000 ] - [ -0.124821960000000, -3.808193370000000, 2.418806470000000 ] - [ 0.105836120000000, 2.297815510000000, -3.657746760000000 ]- # 5 (O) - [ -1.538125250000000, -0.108074650000000, 0.076273670000000 ] - [ -0.139436070000000, -3.934038100000000, 2.244684050000000 ] - [ 0.044040010000000, 2.225199440000000, -3.484515840000000 ]- # 6 (O) - [ -1.538125250000000, -0.108074650000000, -0.076273670000000 ] - [ -0.139436070000000, -3.934038100000000, -2.244684050000000 ] - [ -0.044040010000000, -2.225199440000000, -3.484515840000000 ]- # 7 (O) - [ -1.538125250000000, 0.108074650000000, 0.076273670000000 ] - [ 0.139436070000000, -3.934038100000000, -2.244684050000000 ] - [ 0.044040010000000, -2.225199440000000, -3.484515840000000 ]- # 8 (O) - [ -1.538125250000000, 0.108074650000000, -0.076273670000000 ] - [ 0.139436070000000, -3.934038100000000, 2.244684050000000 ] - [ -0.044040010000000, 2.225199440000000, -3.484515840000000 ]- # 9 (O) - [ -6.859303330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.492879560000000, -0.057526980000000 ] - [ 0.000000000000000, 0.193217310000000, -1.407024040000000 ]- # 10 (O) - [ -6.859303330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.492879560000000, 0.057526980000000 ] - [ 0.000000000000000, -0.193217310000000, -1.407024040000000 ]- # 11 (O) - [ -6.826668230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.449066680000000, -0.165676440000000 ] - [ 0.000000000000000, 0.066071580000000, -1.470144660000000 ]- # 12 (O) - [ -6.826668230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.449066680000000, 0.165676440000000 ] - [ 0.000000000000000, -0.066071580000000, -1.470144660000000 ]- # 13 (Na) - [ 1.086007050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.121545870000000, -0.033309960000000 ] - [ 0.000000000000000, 0.130684760000000, 1.100392160000000 ]- # 14 (Na) - [ 1.086007050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.121545870000000, 0.033309960000000 ] - [ 0.000000000000000, -0.130684760000000, 1.100392160000000 ]- # 15 (Na) - [ 1.086309130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.103796320000000, 0.093815950000000 ] - [ 0.000000000000000, 0.018638560000000, 1.110061260000000 ]- # 16 (Na) - [ 1.086309130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.103796320000000, -0.093815950000000 ] - [ 0.000000000000000, -0.018638560000000, 1.110061260000000 ]- # 17 (Nb) - [ 8.844747829999999, -1.152822640000000, 0.228116300000000 ] - [ 0.971998270000000, 8.100533490000000, -0.862980740000000 ] - [ 0.000519510000000, 0.712527830000000, 7.475620250000000 ]- # 18 (Nb) - [ 8.844747829999999, -1.152822640000000, -0.228116300000000 ] - [ 0.971998270000000, 8.100533490000000, 0.862980740000000 ] - [ -0.000519510000000, -0.712527830000000, 7.475620250000000 ]- # 19 (Nb) - [ 8.844747829999999, 1.152822640000000, 0.228116300000000 ] - [ -0.971998270000000, 8.100533490000000, 0.862980740000000 ] - [ 0.000519510000000, -0.712527830000000, 7.475620250000000 ]- # 20 (Nb) - [ 8.844747829999999, 1.152822640000000, -0.228116300000000 ] - [ -0.971998270000000, 8.100533490000000, -0.862980740000000 ] - [ -0.000519510000000, 0.712527830000000, 7.475620250000000 ]dielectric_constant: - [ 6.149642940000000, 0.000000000000000, 0.000000000000000 ] - 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