# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0aa11dc-bfa6-4383-ab21-43e9907eb599/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 HgI2 / P4_2/nmc (137) / materials id 568742](https://mdr.nims.go.jp/datasets/1dfb955e-88d5-4661-8eb7-44c2e870c29d) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.894887669999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.894887669999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.078255430000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.250250240000000, 0.500000000000000, 0.871677780000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.749749760000000, 0.128322220000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.750250240000000, 0.000000000000000, 0.628322220000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.500000000000000, 0.250250240000000, 0.128322220000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.749749760000000, 0.500000000000000, 0.871677780000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.000000000000000, 0.750250240000000, 0.371677780000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.249749760000000, 0.371677780000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.249749760000000, 0.000000000000000, 0.628322220000000 ] mass: 200.590000 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770825750000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270929060000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.237199070000000, 0.762800930000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.737199070000000, 0.262800930000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229174250000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.262800930000000, 0.262800930000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.262800930000000, 0.737199070000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.770929060000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.270825750000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.737199070000000, 0.737199070000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.729174250000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.229070940000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.237199070000000, 0.237199070000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.762800930000000, 0.762800930000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.762800930000000, 0.237199070000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729070940000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.112424129128997, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112424129128997, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082793413816717 ] # c*unit_cell: lattice: - [ 8.894887669999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.894887669999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.078255430000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.250250240000000, 0.500000000000000, 0.871677780000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.749749760000000, 0.128322220000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.750250240000000, 0.000000000000000, 0.628322220000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.500000000000000, 0.250250240000000, 0.128322220000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.749749760000000, 0.500000000000000, 0.871677780000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.000000000000000, 0.750250240000000, 0.371677780000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.249749760000000, 0.371677780000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.249749760000000, 0.000000000000000, 0.628322220000000 ] mass: 200.590000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770825750000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270929060000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.237199070000000, 0.762800930000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.737199070000000, 0.262800930000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229174250000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.262800930000000, 0.262800930000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.262800930000000, 0.737199070000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.770929060000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.270825750000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.737199070000000, 0.737199070000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.729174250000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.229070940000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.237199070000000, 0.237199070000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.762800930000000, 0.762800930000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.762800930000000, 0.237199070000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729070940000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 17.789775339999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.789775339999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.078255430000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.125125120000000, 0.250000000000000, 0.871677780000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.625125120000000, 0.250000000000000, 0.871677780000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.125125120000000, 0.750000000000000, 0.871677780000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.625125120000000, 0.750000000000000, 0.871677780000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.250000000000000, 0.374874880000000, 0.128322220000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.750000000000000, 0.374874880000000, 0.128322220000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 7 coordinates: [ 0.250000000000000, 0.874874880000000, 0.128322220000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 8 coordinates: [ 0.750000000000000, 0.874874880000000, 0.128322220000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 9 coordinates: [ 0.375125120000000, 0.000000000000000, 0.628322220000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.875125120000000, 0.000000000000000, 0.628322220000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.375125120000000, 0.500000000000000, 0.628322220000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.875125120000000, 0.500000000000000, 0.628322220000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 13 coordinates: [ 0.250000000000000, 0.125125120000000, 0.128322220000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.750000000000000, 0.125125120000000, 0.128322220000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.250000000000000, 0.625125120000000, 0.128322220000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 16 coordinates: [ 0.750000000000000, 0.625125120000000, 0.128322220000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.374874880000000, 0.250000000000000, 0.871677780000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.874874880000000, 0.250000000000000, 0.871677780000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.374874880000000, 0.750000000000000, 0.871677780000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.874874880000000, 0.750000000000000, 0.871677780000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.000000000000000, 0.375125120000000, 0.371677780000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.500000000000000, 0.375125120000000, 0.371677780000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.000000000000000, 0.875125120000000, 0.371677780000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 24 coordinates: [ 0.500000000000000, 0.875125120000000, 0.371677780000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 25 coordinates: [ 0.000000000000000, 0.124874880000000, 0.371677780000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.500000000000000, 0.124874880000000, 0.371677780000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.000000000000000, 0.624874880000000, 0.371677780000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.500000000000000, 0.624874880000000, 0.371677780000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.124874880000000, 0.000000000000000, 0.628322220000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.624874880000000, 0.000000000000000, 0.628322220000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 31 coordinates: [ 0.124874880000000, 0.500000000000000, 0.628322220000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 32 coordinates: [ 0.624874880000000, 0.500000000000000, 0.628322220000000 ] mass: 200.590000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770825750000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.770825750000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.770825750000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770825750000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.270929060000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.270929060000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.270929060000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.270929060000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.118599535000000, 0.381400465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.618599535000000, 0.381400465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.118599535000000, 0.881400465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.618599535000000, 0.881400465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.368599535000000, 0.131400465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.868599535000000, 0.131400465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.368599535000000, 0.631400465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.868599535000000, 0.631400465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229174250000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.229174250000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.229174250000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.229174250000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.131400465000000, 0.131400465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.631400465000000, 0.131400465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.131400465000000, 0.631400465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.631400465000000, 0.631400465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.131400465000000, 0.368599535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.631400465000000, 0.368599535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.131400465000000, 0.868599535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.631400465000000, 0.868599535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.770929060000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.770929060000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.770929060000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.770929060000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.270825750000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.270825750000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.270825750000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.270825750000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.368599535000000, 0.368599535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.868599535000000, 0.368599535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.368599535000000, 0.868599535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.868599535000000, 0.868599535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.729174250000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.729174250000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.729174250000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.729174250000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.229070940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.229070940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.229070940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.229070940000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.118599535000000, 0.118599535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.618599535000000, 0.118599535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.118599535000000, 0.618599535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.618599535000000, 0.618599535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.381400465000000, 0.381400465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.881400465000000, 0.381400465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.381400465000000, 0.881400465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.881400465000000, 0.881400465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.381400465000000, 0.118599535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.881400465000000, 0.118599535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.381400465000000, 0.618599535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.881400465000000, 0.618599535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.729070940000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.729070940000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.729070940000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.729070940000000 ] mass: 126.904470 reduced_to: 93born_effective_charge:- # 1 (Hg) - [ 3.102470690000000, 0.000000000000000, 0.380815860000000 ] - [ 0.000000000000000, 2.515373220000000, 0.000000000000000 ] - [ -0.196151020000000, 0.000000000000000, 2.227895800000000 ]- # 2 (Hg) - [ 2.515373220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.102470690000000, 0.380815860000000 ] - [ 0.000000000000000, -0.196151020000000, 2.227895800000000 ]- # 3 (Hg) - [ 3.102470690000000, 0.000000000000000, -0.380815860000000 ] - [ 0.000000000000000, 2.515373220000000, 0.000000000000000 ] - [ 0.196151020000000, 0.000000000000000, 2.227895800000000 ]- # 4 (Hg) - [ 2.515373220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.102470690000000, -0.380815860000000 ] - [ 0.000000000000000, 0.196151020000000, 2.227895800000000 ]- # 5 (Hg) - [ 3.102470690000000, 0.000000000000000, -0.380815860000000 ] - [ 0.000000000000000, 2.515373220000000, 0.000000000000000 ] - [ 0.196151020000000, 0.000000000000000, 2.227895800000000 ]- # 6 (Hg) - [ 2.515373220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.102470690000000, 0.380815860000000 ] - [ 0.000000000000000, -0.196151020000000, 2.227895800000000 ]- # 7 (Hg) - [ 2.515373220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.102470690000000, -0.380815860000000 ] - [ 0.000000000000000, 0.196151020000000, 2.227895800000000 ]- # 8 (Hg) - [ 3.102470690000000, 0.000000000000000, 0.380815860000000 ] - [ 0.000000000000000, 2.515373220000000, 0.000000000000000 ] - [ -0.196151020000000, 0.000000000000000, 2.227895800000000 ]- # 9 (I) - [ -2.535192640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.162616800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.250367520000000 ]- # 10 (I) - [ -0.161267500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.683981580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.953462990000000 ]- # 11 (I) - [ -1.423157320000000, -0.098227550000000, -0.589116290000000 ] - [ -0.098227550000000, -1.423157320000000, -0.589116290000000 ] - [ -0.416935960000000, -0.416935960000000, -1.125980540000000 ]- # 12 (I) - [ -1.423157320000000, -0.098227550000000, 0.589116290000000 ] - [ -0.098227550000000, -1.423157320000000, 0.589116290000000 ] - [ 0.416935960000000, 0.416935960000000, -1.125980540000000 ]- # 13 (I) - [ -0.162616800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.535192640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.250367520000000 ]- # 14 (I) - 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