# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c600de9b-0c80-4aa9-b27d-f63147bd5a03/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 Hg(BiS2)2 / C2/m (12) / materials id 554921](https://mdr.nims.go.jp/datasets/e3c676cd-fed5-4a0c-ba6d-1c31a48e5ea7) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.032873705000000, -2.012065025000000, -0.028352835000000 ] # a - [ 7.032873705000000, 2.012065025000000, -0.028352835000000 ] # b - [ -6.710214900000000, 0.000000000000000, 12.247971050000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Bi # 3 coordinates: [ 0.651871870000000, 0.651871870000000, 0.857952700000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.219544580000000, 0.219544580000000, 0.365620620000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.348128130000000, 0.348128130000000, 0.142047300000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.780455420000000, 0.780455420000000, 0.634379380000000 ] mass: 208.980400 - symbol: S # 7 coordinates: [ 0.001732680000000, 0.001732680000000, 0.171061070000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.311824530000000, 0.311824530000000, 0.938268830000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.843040510000000, 0.843040510000000, 0.324589680000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.688175470000000, 0.688175470000000, 0.061731170000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.998267320000000, 0.998267320000000, 0.828938930000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.622772870000000, 0.622772870000000, 0.425088470000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.156959490000000, 0.156959490000000, 0.675410320000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.377227130000000, 0.377227130000000, 0.574911530000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.071252067590140, -0.248500915123258, 0.039036399061309 ] # a* - [ 0.071252067590140, 0.248500915123258, 0.039036399061309 ] # b* - [ 0.000329882901837, 0.000000000000000, 0.081826906764542 ] # c*unit_cell: lattice: - [ 14.065747410000000, 0.000000000000000, -0.056705670000000 ] # a - [ 0.000000000000000, 4.024130050000000, 0.000000000000000 ] # b - [ -6.710214900000000, 0.000000000000000, 12.247971050000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Bi # 5 coordinates: [ 0.651871870000000, 0.000000000000000, 0.857952700000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.219544580000000, 0.000000000000000, 0.365620620000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.348128130000000, 0.000000000000000, 0.142047300000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.780455420000000, 0.000000000000000, 0.634379380000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.151871870000000, 0.500000000000000, 0.857952700000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 10 coordinates: [ 0.719544580000000, 0.500000000000000, 0.365620620000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 11 coordinates: [ 0.848128130000000, 0.500000000000000, 0.142047300000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 12 coordinates: [ 0.280455420000000, 0.500000000000000, 0.634379380000000 ] mass: 208.980400 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.501732680000000, 0.500000000000000, 0.171061070000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.811824530000000, 0.500000000000000, 0.938268830000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.343040510000000, 0.500000000000000, 0.324589680000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.188175470000000, 0.500000000000000, 0.061731170000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.498267320000000, 0.500000000000000, 0.828938930000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.622772870000000, 0.000000000000000, 0.425088470000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.656959490000000, 0.500000000000000, 0.675410320000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.377227130000000, 0.000000000000000, 0.574911530000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.001732680000000, 0.000000000000000, 0.171061070000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.311824530000000, 0.000000000000000, 0.938268830000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.843040510000000, 0.000000000000000, 0.324589680000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.688175470000000, 0.000000000000000, 0.061731170000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.998267320000000, 0.000000000000000, 0.828938930000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.122772870000000, 0.500000000000000, 0.425088470000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.156959490000000, 0.000000000000000, 0.675410320000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.877227130000000, 0.500000000000000, 0.574911530000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 14.065747410000000, 0.000000000000000, -0.056705670000000 ] # a - [ 0.000000000000000, 16.096520200000001, 0.000000000000000 ] # b - [ -6.710214900000000, 0.000000000000000, 12.247971050000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.500000000000000, 0.125000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.500000000000000, 0.375000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 7 coordinates: [ 0.500000000000000, 0.625000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 8 coordinates: [ 0.500000000000000, 0.875000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 9 coordinates: [ 0.500000000000000, 0.125000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 10 coordinates: [ 0.500000000000000, 0.375000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 11 coordinates: [ 0.500000000000000, 0.625000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 12 coordinates: [ 0.500000000000000, 0.875000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 14 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Bi # 17 coordinates: [ 0.651871870000000, 0.000000000000000, 0.857952700000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.651871870000000, 0.250000000000000, 0.857952700000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.651871870000000, 0.500000000000000, 0.857952700000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.651871870000000, 0.750000000000000, 0.857952700000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 21 coordinates: [ 0.219544580000000, 0.000000000000000, 0.365620620000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.219544580000000, 0.250000000000000, 0.365620620000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 23 coordinates: [ 0.219544580000000, 0.500000000000000, 0.365620620000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 24 coordinates: [ 0.219544580000000, 0.750000000000000, 0.365620620000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.348128130000000, 0.000000000000000, 0.142047300000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.348128130000000, 0.250000000000000, 0.142047300000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.348128130000000, 0.500000000000000, 0.142047300000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.348128130000000, 0.750000000000000, 0.142047300000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.780455420000000, 0.000000000000000, 0.634379380000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.780455420000000, 0.250000000000000, 0.634379380000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.780455420000000, 0.500000000000000, 0.634379380000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.780455420000000, 0.750000000000000, 0.634379380000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.151871870000000, 0.125000000000000, 0.857952700000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 34 coordinates: [ 0.151871870000000, 0.375000000000000, 0.857952700000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 35 coordinates: [ 0.151871870000000, 0.625000000000000, 0.857952700000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 36 coordinates: [ 0.151871870000000, 0.875000000000000, 0.857952700000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 37 coordinates: [ 0.719544580000000, 0.125000000000000, 0.365620620000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 38 coordinates: [ 0.719544580000000, 0.375000000000000, 0.365620620000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 39 coordinates: [ 0.719544580000000, 0.625000000000000, 0.365620620000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 40 coordinates: [ 0.719544580000000, 0.875000000000000, 0.365620620000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 41 coordinates: [ 0.848128130000000, 0.125000000000000, 0.142047300000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 42 coordinates: [ 0.848128130000000, 0.375000000000000, 0.142047300000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 43 coordinates: [ 0.848128130000000, 0.625000000000000, 0.142047300000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 44 coordinates: [ 0.848128130000000, 0.875000000000000, 0.142047300000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 45 coordinates: [ 0.280455420000000, 0.125000000000000, 0.634379380000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 46 coordinates: [ 0.280455420000000, 0.375000000000000, 0.634379380000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 47 coordinates: [ 0.280455420000000, 0.625000000000000, 0.634379380000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 48 coordinates: [ 0.280455420000000, 0.875000000000000, 0.634379380000000 ] mass: 208.980400 reduced_to: 29 - symbol: S # 49 coordinates: [ 0.501732680000000, 0.125000000000000, 0.171061070000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.501732680000000, 0.375000000000000, 0.171061070000000 ] mass: 32.065000 reduced_to: 49 - 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symbol: S # 69 coordinates: [ 0.622772870000000, 0.000000000000000, 0.425088470000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.622772870000000, 0.250000000000000, 0.425088470000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.622772870000000, 0.500000000000000, 0.425088470000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.622772870000000, 0.750000000000000, 0.425088470000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.656959490000000, 0.125000000000000, 0.675410320000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.656959490000000, 0.375000000000000, 0.675410320000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.656959490000000, 0.625000000000000, 0.675410320000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.656959490000000, 0.875000000000000, 0.675410320000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.377227130000000, 0.000000000000000, 0.574911530000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.377227130000000, 0.250000000000000, 0.574911530000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.377227130000000, 0.500000000000000, 0.574911530000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.377227130000000, 0.750000000000000, 0.574911530000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.001732680000000, 0.000000000000000, 0.171061070000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.001732680000000, 0.250000000000000, 0.171061070000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.001732680000000, 0.500000000000000, 0.171061070000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.001732680000000, 0.750000000000000, 0.171061070000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.311824530000000, 0.000000000000000, 0.938268830000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 86 coordinates: [ 0.311824530000000, 0.250000000000000, 0.938268830000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 87 coordinates: [ 0.311824530000000, 0.500000000000000, 0.938268830000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 88 coordinates: [ 0.311824530000000, 0.750000000000000, 0.938268830000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 89 coordinates: [ 0.843040510000000, 0.000000000000000, 0.324589680000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.843040510000000, 0.250000000000000, 0.324589680000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.843040510000000, 0.500000000000000, 0.324589680000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.843040510000000, 0.750000000000000, 0.324589680000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.688175470000000, 0.000000000000000, 0.061731170000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 94 coordinates: [ 0.688175470000000, 0.250000000000000, 0.061731170000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 95 coordinates: [ 0.688175470000000, 0.500000000000000, 0.061731170000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 96 coordinates: [ 0.688175470000000, 0.750000000000000, 0.061731170000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.998267320000000, 0.000000000000000, 0.828938930000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.998267320000000, 0.250000000000000, 0.828938930000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.998267320000000, 0.500000000000000, 0.828938930000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.998267320000000, 0.750000000000000, 0.828938930000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.122772870000000, 0.125000000000000, 0.425088470000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.122772870000000, 0.375000000000000, 0.425088470000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.122772870000000, 0.625000000000000, 0.425088470000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.122772870000000, 0.875000000000000, 0.425088470000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.156959490000000, 0.000000000000000, 0.675410320000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.156959490000000, 0.250000000000000, 0.675410320000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.156959490000000, 0.500000000000000, 0.675410320000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.156959490000000, 0.750000000000000, 0.675410320000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.877227130000000, 0.125000000000000, 0.574911530000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.877227130000000, 0.375000000000000, 0.574911530000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.877227130000000, 0.625000000000000, 0.574911530000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.877227130000000, 0.875000000000000, 0.574911530000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Hg) - [ 3.070039870000000, -0.000000000000000, -0.734170770000000 ] - [ 0.000000000000000, 1.688543430000000, -0.000000000000000 ] - [ -0.827211550000000, 0.000000000000000, 1.824584640000000 ]- # 2 (Hg) - [ 2.914800870000000, -0.000000000000000, 0.716987740000000 ] - [ 0.000000000000000, 1.411031010000000, 0.000000000000000 ] - [ 1.090593560000001, -0.000000000000000, 1.861623590000000 ]- # 3 (Bi) - [ 3.777107560000001, 0.000000000000000, -0.019957400000000 ] - [ -0.000000000000000, 7.008615380000000, -0.000000000000000 ] - [ 0.284268810000000, -0.000000000000000, 4.721659540000000 ]- # 4 (Bi) - [ 4.183793470000000, 0.000000000000000, 0.560437480000000 ] - [ -0.000000000000000, 6.170240270000000, 0.000000000000000 ] - [ 0.158691560000000, -0.000000000000000, 4.688979340000000 ]- # 5 (Bi) - [ 3.777107560000001, 0.000000000000001, -0.019957400000000 ] - [ -0.000000000000000, 7.008615380000000, -0.000000000000000 ] - [ 0.284268810000000, -0.000000000000000, 4.721659540000000 ]- # 6 (Bi) - [ 4.183793470000000, 0.000000000000000, 0.560437480000000 ] - 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