# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b44e2225-56ba-4f9e-aa5b-c817fa5a5604/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 MnTlCl3 / Pnma (62) / materials id 30528](https://mdr.nims.go.jp/datasets/872ff79e-c7df-434b-b7b3-43f862744481) ## 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: - [ 6.365865910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.905507800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.365931030000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.703565220000000, 0.499947530000000, 0.296435930000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.203565220000000, 0.000052470000000, 0.203564070000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.796434780000000, 0.500052470000000, 0.796435930000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.296434780000000, 0.999947530000000, 0.703564070000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.296434780000000, 0.500052470000000, 0.703564070000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.796434780000000, 0.999947530000000, 0.796435930000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.203565220000000, 0.499947530000000, 0.203564070000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.703565220000000, 0.000052470000000, 0.296435930000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.499944090000000, 0.250000000000000, 0.999889400000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.999944090000000, 0.250000000000000, 0.500110600000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.000055910000000, 0.750000000000000, 0.499889400000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.500055910000000, 0.750000000000000, 0.000110600000000 ] mass: 35.453000 - symbol: Mn # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 - symbol: Mn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 - symbol: Tl # 17 coordinates: [ 0.000134730000000, 0.750000000000000, 0.999931830000000 ] mass: 204.383300 - symbol: Tl # 18 coordinates: [ 0.500134730000000, 0.750000000000000, 0.500068170000000 ] mass: 204.383300 - symbol: Tl # 19 coordinates: [ 0.499865270000000, 0.250000000000000, 0.499931830000000 ] mass: 204.383300 - symbol: Tl # 20 coordinates: [ 0.999865270000000, 0.250000000000000, 0.000068170000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.157087820280525, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.100953935950664, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.157086213357860 ] # c*unit_cell: lattice: - [ 6.365865910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.905507800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.365931030000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.703565220000000, 0.499947530000000, 0.296435930000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.203565220000000, 0.000052470000000, 0.203564070000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.796434780000000, 0.500052470000000, 0.796435930000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.296434780000000, 0.999947530000000, 0.703564070000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.296434780000000, 0.500052470000000, 0.703564070000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.796434780000000, 0.999947530000000, 0.796435930000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.203565220000000, 0.499947530000000, 0.203564070000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.703565220000000, 0.000052470000000, 0.296435930000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.499944090000000, 0.250000000000000, 0.999889400000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.999944090000000, 0.250000000000000, 0.500110600000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.000055910000000, 0.750000000000000, 0.499889400000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.500055910000000, 0.750000000000000, 0.000110600000000 ] mass: 35.453000 reduced_to: 12 - symbol: Mn # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 14 - symbol: Mn # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 15 - symbol: Mn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 16 - symbol: Tl # 17 coordinates: [ 0.000134730000000, 0.750000000000000, 0.999931830000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.500134730000000, 0.750000000000000, 0.500068170000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.499865270000000, 0.250000000000000, 0.499931830000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.999865270000000, 0.250000000000000, 0.000068170000000 ] mass: 204.383300 reduced_to: 20supercell: lattice: - [ 12.731731820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.905507800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.731862059999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.351782610000000, 0.499947530000000, 0.148217965000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.851782610000000, 0.499947530000000, 0.148217965000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.351782610000000, 0.499947530000000, 0.648217965000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.851782610000000, 0.499947530000000, 0.648217965000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.101782610000000, 0.000052470000000, 0.101782035000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.601782610000000, 0.000052470000000, 0.101782035000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.101782610000000, 0.000052470000000, 0.601782035000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.601782610000000, 0.000052470000000, 0.601782035000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.398217390000000, 0.500052470000000, 0.398217965000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.898217390000000, 0.500052470000000, 0.398217965000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.398217390000000, 0.500052470000000, 0.898217965000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.898217390000000, 0.500052470000000, 0.898217965000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.148217390000000, 0.999947530000000, 0.351782035000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.648217390000000, 0.999947530000000, 0.351782035000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.148217390000000, 0.999947530000000, 0.851782035000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.648217390000000, 0.999947530000000, 0.851782035000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.148217390000000, 0.500052470000000, 0.351782035000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.648217390000000, 0.500052470000000, 0.351782035000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.148217390000000, 0.500052470000000, 0.851782035000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.648217390000000, 0.500052470000000, 0.851782035000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.398217390000000, 0.999947530000000, 0.398217965000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.898217390000000, 0.999947530000000, 0.398217965000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.398217390000000, 0.999947530000000, 0.898217965000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.898217390000000, 0.999947530000000, 0.898217965000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.101782610000000, 0.499947530000000, 0.101782035000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.601782610000000, 0.499947530000000, 0.101782035000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.101782610000000, 0.499947530000000, 0.601782035000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.601782610000000, 0.499947530000000, 0.601782035000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.351782610000000, 0.000052470000000, 0.148217965000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.851782610000000, 0.000052470000000, 0.148217965000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.351782610000000, 0.000052470000000, 0.648217965000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.851782610000000, 0.000052470000000, 0.648217965000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.249972045000000, 0.250000000000000, 0.499944700000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.749972045000000, 0.250000000000000, 0.499944700000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.249972045000000, 0.250000000000000, 0.999944700000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.749972045000000, 0.250000000000000, 0.999944700000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.499972045000000, 0.250000000000000, 0.250055300000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.999972045000000, 0.250000000000000, 0.250055300000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.499972045000000, 0.250000000000000, 0.750055300000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.999972045000000, 0.250000000000000, 0.750055300000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.000027955000000, 0.750000000000000, 0.249944700000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.500027955000000, 0.750000000000000, 0.249944700000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.000027955000000, 0.750000000000000, 0.749944700000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.500027955000000, 0.750000000000000, 0.749944700000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.250027955000000, 0.750000000000000, 0.000055300000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.750027955000000, 0.750000000000000, 0.000055300000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.250027955000000, 0.750000000000000, 0.500055300000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.750027955000000, 0.750000000000000, 0.500055300000000 ] mass: 35.453000 reduced_to: 45 - symbol: Mn # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 53 - symbol: Mn # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 53 - symbol: Mn # 55 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 53 - symbol: Mn # 56 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 53 - symbol: Mn # 57 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 57 - symbol: Mn # 58 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 57 - symbol: Mn # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 57 - symbol: Mn # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 57 - symbol: Mn # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 61 - symbol: Mn # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 61 - symbol: Mn # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 61 - symbol: Mn # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 61 - symbol: Tl # 65 coordinates: [ 0.000067365000000, 0.750000000000000, 0.499965915000000 ] mass: 204.383300 reduced_to: 65 - symbol: Tl # 66 coordinates: [ 0.500067365000000, 0.750000000000000, 0.499965915000000 ] mass: 204.383300 reduced_to: 65 - symbol: Tl # 67 coordinates: [ 0.000067365000000, 0.750000000000000, 0.999965915000000 ] mass: 204.383300 reduced_to: 65 - symbol: Tl # 68 coordinates: [ 0.500067365000000, 0.750000000000000, 0.999965915000000 ] mass: 204.383300 reduced_to: 65 - symbol: Tl # 69 coordinates: [ 0.250067365000000, 0.750000000000000, 0.250034085000000 ] mass: 204.383300 reduced_to: 69 - symbol: Tl # 70 coordinates: [ 0.750067365000000, 0.750000000000000, 0.250034085000000 ] mass: 204.383300 reduced_to: 69 - symbol: Tl # 71 coordinates: [ 0.250067365000000, 0.750000000000000, 0.750034085000000 ] mass: 204.383300 reduced_to: 69 - symbol: Tl # 72 coordinates: [ 0.750067365000000, 0.750000000000000, 0.750034085000000 ] mass: 204.383300 reduced_to: 69 - symbol: Tl # 73 coordinates: [ 0.249932635000000, 0.250000000000000, 0.249965915000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 74 coordinates: [ 0.749932635000000, 0.250000000000000, 0.249965915000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 75 coordinates: [ 0.249932635000000, 0.250000000000000, 0.749965915000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 76 coordinates: [ 0.749932635000000, 0.250000000000000, 0.749965915000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 77 coordinates: [ 0.499932635000000, 0.250000000000000, 0.000034085000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 78 coordinates: [ 0.999932635000000, 0.250000000000000, 0.000034085000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 79 coordinates: [ 0.499932635000000, 0.250000000000000, 0.500034085000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 80 coordinates: [ 0.999932635000000, 0.250000000000000, 0.500034085000000 ] mass: 204.383300 reduced_to: 77born_effective_charge:- # 1 (Cl) - [ -40.023285049999998, -0.214292200000000, -6.278758399999999 ] - [ 0.016236380000000, -0.761606770000000, -0.026005720000000 ] - [ -6.226307950000002, 0.111038710000000, -39.453818529999999 ]- # 2 (Cl) - [ -40.023285049999998, 0.214292200000000, 6.278758399999998 ] - [ -0.016236380000000, -0.761606770000000, -0.026005720000000 ] - [ 6.226307950000003, 0.111038710000000, -39.453818529999999 ]- # 3 (Cl) - [ -40.023285049999998, -0.214292200000000, 6.278758399999998 ] - [ 0.016236380000000, -0.761606770000000, 0.026005720000000 ] - [ 6.226307950000003, -0.111038710000000, -39.453818529999999 ]- # 4 (Cl) - [ -40.023285049999998, 0.214292200000000, -6.278758399999998 ] - [ -0.016236380000000, -0.761606770000000, 0.026005720000000 ] - [ -6.226307950000003, -0.111038710000000, -39.453818529999999 ]- # 5 (Cl) - [ -40.023285049999998, -0.214292200000000, -6.278758399999998 ] - [ 0.016236380000000, -0.761606770000000, -0.026005720000000 ] - [ -6.226307950000003, 0.111038710000000, -39.453818529999999 ]- # 6 (Cl) - [ -40.023285049999998, 0.214292200000000, 6.278758399999998 ] - [ -0.016236380000000, -0.761606770000000, -0.026005720000000 ] - [ 6.226307950000003, 0.111038710000000, -39.453818529999999 ]- # 7 (Cl) - [ -40.023285049999998, -0.214292200000000, 6.278758399999998 ] - [ 0.016236380000000, -0.761606770000000, 0.026005720000000 ] - [ 6.226307950000003, -0.111038710000000, -39.453818529999999 ]- # 8 (Cl) - [ -40.023285049999998, 0.214292200000000, -6.278758399999998 ] - [ -0.016236380000000, -0.761606770000000, 0.026005720000000 ] - [ -6.226307950000003, -0.111038710000000, -39.453818529999999 ]- # 9 (Cl) - [ -36.236661400000003, 0.000000000000000, -1.941880840000000 ] - [ 0.000000000000000, -0.751176710000000, 0.000000000000000 ] - [ 1.935570320000001, 0.000000000000000, -35.714920059999997 ]- # 10 (Cl) - [ -36.236661400000003, 0.000000000000000, 1.941880840000000 ] - [ 0.000000000000000, -0.751176710000000, 0.000000000000000 ] - [ -1.935570320000001, 0.000000000000000, -35.714920059999997 ]- # 11 (Cl) - [ -36.236661400000003, 0.000000000000000, 1.941880840000000 ] - [ 0.000000000000000, -0.751176710000000, 0.000000000000000 ] - [ -1.935570320000001, 0.000000000000000, -35.714920059999997 ]- # 12 (Cl) - [ -36.236661400000003, 0.000000000000000, -1.941880840000000 ] - [ 0.000000000000000, -0.751176710000000, 0.000000000000000 ] - [ 1.935570320000001, 0.000000000000000, -35.714920059999997 ]- # 13 (Mn) - [ 170.742510269999997, 0.022916870000000, -56.789435809999993 ] - [ -0.029648790000000, 0.222653010000000, 0.045431290000000 ] - [ 55.741330650000016, -1.399393850000000, 168.392712619999998 ]- # 14 (Mn) - [ 170.742510269999997, -0.022916870000000, 56.789435809999986 ] - [ 0.029648790000000, 0.222653010000000, 0.045431290000000 ] - [ -55.741330650000030, -1.399393850000000, 168.392712619999998 ]- # 15 (Mn) - [ 170.742510269999997, 0.022916870000000, 56.789435809999986 ] - [ -0.029648790000000, 0.222653010000000, -0.045431290000000 ] - [ -55.741330650000030, 1.399393850000000, 168.392712619999998 ]- # 16 (Mn) - [ 170.742510269999997, -0.022916870000000, -56.789435809999986 ] - [ 0.029648790000000, 0.222653010000000, -0.045431290000000 ] - [ 55.741330650000030, 1.399393850000000, 168.392712619999998 ]- # 17 (Tl) - [ -54.459278760000004, 0.000000000000000, 2.433047730000000 ] - [ 0.000000000000000, 2.051737230000000, 0.000000000000000 ] - [ 2.417519270000001, 0.000000000000000, -53.770155490000000 ]- # 18 (Tl) - [ -54.459278760000011, 0.000000000000000, -2.433047729999999 ] - [ 0.000000000000000, 2.051737230000000, 0.000000000000000 ] - [ -2.417519270000001, 0.000000000000000, -53.770155490000000 ]- # 19 (Tl) - [ -54.459278760000011, 0.000000000000000, -2.433047729999999 ] - [ 0.000000000000000, 2.051737230000000, 0.000000000000000 ] - [ -2.417519270000001, 0.000000000000000, -53.770155490000000 ]- # 20 (Tl) - [ -54.459278760000011, 0.000000000000000, 2.433047729999999 ] - [ 0.000000000000000, 2.051737230000000, 0.000000000000000 ] - [ 2.417519270000001, 0.000000000000000, -53.770155490000000 ]dielectric_constant: - 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