# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b94cdf4a-4f5c-4ffd-97f1-b5184777a279/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 Cs2Hg3I8 / Cm (8) / materials id 540574](https://mdr.nims.go.jp/datasets/7916ca80-f16a-4424-a90d-7de13273be7c) ## 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: "Cm" number: 8 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.660192385000000, -10.901493860000000, -0.027372195000000 ] # a - [ 3.660192385000000, 10.901493860000000, -0.027372195000000 ] # b - [ -2.525624620000000, 0.000000000000000, 7.222056250000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.012178270000000, 0.012178270000000, 0.009880700000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.680852120000000, 0.067914680000000, 0.919242220000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.067914680000000, 0.680852120000000, 0.919242220000000 ] mass: 200.590000 - symbol: I # 4 coordinates: [ 0.366707750000000, 0.366707750000000, 0.280237410000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.920637040000000, 0.920637040000000, 0.634484260000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.098458680000000, 0.481272540000000, 0.059070910000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.481272540000000, 0.098458680000000, 0.059070910000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.533086780000000, 0.918295840000000, 0.540882950000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.918295840000000, 0.533086780000000, 0.540882950000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.867537160000000, 0.676562980000000, 0.101907370000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.676562980000000, 0.867537160000000, 0.101907370000000 ] mass: 126.904470 - symbol: Cs # 12 coordinates: [ 0.099703150000000, 0.362406150000000, 0.548770160000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.362406150000000, 0.099703150000000, 0.548770160000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.136963034268576, -0.045865273734145, 0.047897329985296 ] # a* - [ 0.136963034268576, 0.045865273734145, 0.047897329985296 ] # b* - [ 0.001038202625960, 0.000000000000000, 0.138827790231165 ] # c*unit_cell: lattice: - [ 7.320384770000000, 0.000000000000000, -0.054744390000000 ] # a - [ 0.000000000000000, 21.802987720000001, 0.000000000000000 ] # b - [ -2.525624620000000, 0.000000000000000, 7.222056250000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.012178270000000, 0.000000000000000, 0.009880700000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.374383400000000, 0.693531280000000, 0.919242220000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.874383400000000, 0.806468720000000, 0.919242220000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.512178270000000, 0.500000000000000, 0.009880700000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.874383400000000, 0.193531280000000, 0.919242220000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 6 coordinates: [ 0.374383400000000, 0.306468720000000, 0.919242220000000 ] mass: 200.590000 reduced_to: 3 - symbol: I # 7 coordinates: [ 0.366707750000000, 0.000000000000000, 0.280237410000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.420637040000000, 0.500000000000000, 0.634484260000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.789865610000000, 0.691406930000000, 0.059070910000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.289865610000000, 0.808593070000000, 0.059070910000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.225691310000000, 0.692604530000000, 0.540882950000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.725691310000000, 0.807395470000000, 0.540882950000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.772050070000000, 0.904512910000000, 0.101907370000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.272050070000000, 0.595487090000000, 0.101907370000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.866707750000000, 0.500000000000000, 0.280237410000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 16 coordinates: [ 0.920637040000000, 0.000000000000000, 0.634484260000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 17 coordinates: [ 0.289865610000000, 0.191406930000000, 0.059070910000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 18 coordinates: [ 0.789865610000000, 0.308593070000000, 0.059070910000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 19 coordinates: [ 0.725691310000000, 0.192604530000000, 0.540882950000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 20 coordinates: [ 0.225691310000000, 0.307395470000000, 0.540882950000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 21 coordinates: [ 0.272050070000000, 0.404512910000000, 0.101907370000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 22 coordinates: [ 0.772050070000000, 0.095487090000000, 0.101907370000000 ] mass: 126.904470 reduced_to: 14 - symbol: Cs # 23 coordinates: [ 0.731054650000000, 0.631351500000000, 0.548770160000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.231054650000000, 0.868648500000000, 0.548770160000000 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.231054650000000, 0.131351500000000, 0.548770160000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 26 coordinates: [ 0.731054650000000, 0.368648500000000, 0.548770160000000 ] mass: 132.905452 reduced_to: 24supercell: lattice: - [ 14.640769540000001, 0.000000000000000, -0.109488780000000 ] # a - [ 0.000000000000000, 21.802987720000001, 0.000000000000000 ] # b - [ -5.051249240000000, 0.000000000000000, 14.444112499999999 ] # c points: - symbol: Hg # 1 coordinates: [ 0.006089135000000, 0.000000000000000, 0.004940350000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.506089135000000, 0.000000000000000, 0.004940350000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.006089135000000, 0.000000000000000, 0.504940350000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.506089135000000, 0.000000000000000, 0.504940350000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.187191700000000, 0.693531280000000, 0.459621110000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.687191700000000, 0.693531280000000, 0.459621110000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 7 coordinates: [ 0.187191700000000, 0.693531280000000, 0.959621110000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 8 coordinates: [ 0.687191700000000, 0.693531280000000, 0.959621110000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 9 coordinates: [ 0.437191700000000, 0.806468720000000, 0.459621110000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.937191700000000, 0.806468720000000, 0.459621110000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.437191700000000, 0.806468720000000, 0.959621110000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.937191700000000, 0.806468720000000, 0.959621110000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 13 coordinates: [ 0.256089135000000, 0.500000000000000, 0.004940350000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 14 coordinates: [ 0.756089135000000, 0.500000000000000, 0.004940350000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 15 coordinates: [ 0.256089135000000, 0.500000000000000, 0.504940350000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 16 coordinates: [ 0.756089135000000, 0.500000000000000, 0.504940350000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 17 coordinates: [ 0.437191700000000, 0.193531280000000, 0.459621110000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 18 coordinates: [ 0.937191700000000, 0.193531280000000, 0.459621110000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 19 coordinates: [ 0.437191700000000, 0.193531280000000, 0.959621110000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 20 coordinates: [ 0.937191700000000, 0.193531280000000, 0.959621110000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 21 coordinates: [ 0.187191700000000, 0.306468720000000, 0.459621110000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 22 coordinates: [ 0.687191700000000, 0.306468720000000, 0.459621110000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 23 coordinates: [ 0.187191700000000, 0.306468720000000, 0.959621110000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 24 coordinates: [ 0.687191700000000, 0.306468720000000, 0.959621110000000 ] mass: 200.590000 reduced_to: 9 - symbol: I # 25 coordinates: [ 0.183353875000000, 0.000000000000000, 0.140118705000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.683353875000000, 0.000000000000000, 0.140118705000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.183353875000000, 0.000000000000000, 0.640118705000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.683353875000000, 0.000000000000000, 0.640118705000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.210318520000000, 0.500000000000000, 0.317242130000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.710318520000000, 0.500000000000000, 0.317242130000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.210318520000000, 0.500000000000000, 0.817242130000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.710318520000000, 0.500000000000000, 0.817242130000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.394932805000000, 0.691406930000000, 0.029535455000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.894932805000000, 0.691406930000000, 0.029535455000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.394932805000000, 0.691406930000000, 0.529535455000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.894932805000000, 0.691406930000000, 0.529535455000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.144932805000000, 0.808593070000000, 0.029535455000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.644932805000000, 0.808593070000000, 0.029535455000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.144932805000000, 0.808593070000000, 0.529535455000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.644932805000000, 0.808593070000000, 0.529535455000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.112845655000000, 0.692604530000000, 0.270441475000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.612845655000000, 0.692604530000000, 0.270441475000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.112845655000000, 0.692604530000000, 0.770441475000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.612845655000000, 0.692604530000000, 0.770441475000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.362845655000000, 0.807395470000000, 0.270441475000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.862845655000000, 0.807395470000000, 0.270441475000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.362845655000000, 0.807395470000000, 0.770441475000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.862845655000000, 0.807395470000000, 0.770441475000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.386025035000000, 0.904512910000000, 0.050953685000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.886025035000000, 0.904512910000000, 0.050953685000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.386025035000000, 0.904512910000000, 0.550953685000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.886025035000000, 0.904512910000000, 0.550953685000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.136025035000000, 0.595487090000000, 0.050953685000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.636025035000000, 0.595487090000000, 0.050953685000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.136025035000000, 0.595487090000000, 0.550953685000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.636025035000000, 0.595487090000000, 0.550953685000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.433353875000000, 0.500000000000000, 0.140118705000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 58 coordinates: [ 0.933353875000000, 0.500000000000000, 0.140118705000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 59 coordinates: [ 0.433353875000000, 0.500000000000000, 0.640118705000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 60 coordinates: [ 0.933353875000000, 0.500000000000000, 0.640118705000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 61 coordinates: [ 0.460318520000000, 0.000000000000000, 0.317242130000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 62 coordinates: [ 0.960318520000000, 0.000000000000000, 0.317242130000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 63 coordinates: [ 0.460318520000000, 0.000000000000000, 0.817242130000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 64 coordinates: [ 0.960318520000000, 0.000000000000000, 0.817242130000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 65 coordinates: [ 0.144932805000000, 0.191406930000000, 0.029535455000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 66 coordinates: [ 0.644932805000000, 0.191406930000000, 0.029535455000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 67 coordinates: [ 0.144932805000000, 0.191406930000000, 0.529535455000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 68 coordinates: [ 0.644932805000000, 0.191406930000000, 0.529535455000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 69 coordinates: [ 0.394932805000000, 0.308593070000000, 0.029535455000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 70 coordinates: [ 0.894932805000000, 0.308593070000000, 0.029535455000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 71 coordinates: [ 0.394932805000000, 0.308593070000000, 0.529535455000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 72 coordinates: [ 0.894932805000000, 0.308593070000000, 0.529535455000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 73 coordinates: [ 0.362845655000000, 0.192604530000000, 0.270441475000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 74 coordinates: [ 0.862845655000000, 0.192604530000000, 0.270441475000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 75 coordinates: [ 0.362845655000000, 0.192604530000000, 0.770441475000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 76 coordinates: [ 0.862845655000000, 0.192604530000000, 0.770441475000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 77 coordinates: [ 0.112845655000000, 0.307395470000000, 0.270441475000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 78 coordinates: [ 0.612845655000000, 0.307395470000000, 0.270441475000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 79 coordinates: [ 0.112845655000000, 0.307395470000000, 0.770441475000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 80 coordinates: [ 0.612845655000000, 0.307395470000000, 0.770441475000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 81 coordinates: [ 0.136025035000000, 0.404512910000000, 0.050953685000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 82 coordinates: [ 0.636025035000000, 0.404512910000000, 0.050953685000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 83 coordinates: [ 0.136025035000000, 0.404512910000000, 0.550953685000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 84 coordinates: [ 0.636025035000000, 0.404512910000000, 0.550953685000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 85 coordinates: [ 0.386025035000000, 0.095487090000000, 0.050953685000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 86 coordinates: [ 0.886025035000000, 0.095487090000000, 0.050953685000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 87 coordinates: [ 0.386025035000000, 0.095487090000000, 0.550953685000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 88 coordinates: [ 0.886025035000000, 0.095487090000000, 0.550953685000000 ] mass: 126.904470 reduced_to: 53 - symbol: Cs # 89 coordinates: [ 0.365527325000000, 0.631351500000000, 0.274385080000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.865527325000000, 0.631351500000000, 0.274385080000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.365527325000000, 0.631351500000000, 0.774385080000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.865527325000000, 0.631351500000000, 0.774385080000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.115527325000000, 0.868648500000000, 0.274385080000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.615527325000000, 0.868648500000000, 0.274385080000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.115527325000000, 0.868648500000000, 0.774385080000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.615527325000000, 0.868648500000000, 0.774385080000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.115527325000000, 0.131351500000000, 0.274385080000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 98 coordinates: [ 0.615527325000000, 0.131351500000000, 0.274385080000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 99 coordinates: [ 0.115527325000000, 0.131351500000000, 0.774385080000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 100 coordinates: [ 0.615527325000000, 0.131351500000000, 0.774385080000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 101 coordinates: [ 0.365527325000000, 0.368648500000000, 0.274385080000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 102 coordinates: [ 0.865527325000000, 0.368648500000000, 0.274385080000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 103 coordinates: [ 0.365527325000000, 0.368648500000000, 0.774385080000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 104 coordinates: [ 0.865527325000000, 0.368648500000000, 0.774385080000000 ] mass: 132.905452 reduced_to: 93born_effective_charge:- # 1 (Hg) - [ 2.093627970000000, 0.000000000000000, 0.165703830000000 ] - [ 0.000000000000000, 2.464464520000000, -0.000000000000000 ] - [ 0.019276400000000, -0.000000000000000, 2.326969890000000 ]- # 2 (Hg) - [ 2.345463010000000, -0.380397890000000, 0.100329320000000 ] - [ 0.487618600000000, 2.397393470000000, -0.066600630000000 ] - [ 0.059097790000000, -0.104398210000000, 2.190485610000000 ]- # 3 (Hg) - [ 2.345463010000000, 0.380397890000000, 0.100329320000000 ] - [ -0.487618600000000, 2.397393470000000, 0.066600630000000 ] - [ 0.059097790000000, 0.104398210000000, 2.190485610000000 ]- # 4 (I) - [ -1.185980570000000, -0.000000000000000, -0.332877650000000 ] - [ 0.000000000000000, -1.138692860000000, 0.000000000000000 ] - [ -0.023984230000000, 0.000000000000000, -1.086521940000000 ]- # 5 (I) - [ -0.829974280000000, 0.000000000000000, 0.123755880000000 ] - [ 0.000000000000000, -0.777730150000000, -0.000000000000000 ] - [ 0.181242310000000, -0.000000000000000, -1.689727670000000 ]- # 6 (I) - [ -1.910638950000000, -0.593288870000000, -0.116549540000000 ] - [ -0.503540380000000, -1.310933930000000, 0.234715180000000 ] - [ -0.203469670000000, 0.299018190000000, -0.994268900000000 ]- # 7 (I) - [ -1.910638950000000, 0.593288870000000, -0.116549540000000 ] - [ 0.503540380000000, -1.310933930000000, -0.234715180000000 ] - 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