# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4dea606c-eb75-48c0-8696-c8c535c234d5/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 AlHg2SbCl4 / Pbcn (60) / materials id 568001](https://mdr.nims.go.jp/datasets/002f246d-b438-4b5f-830a-38e43337f1c1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.929475300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.850108960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.765968319999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.605024230000000, 0.089104160000000, 0.377409750000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.894975770000000, 0.410895840000000, 0.877409750000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.605024230000000, 0.910895840000000, 0.877409750000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.105024230000000, 0.410895840000000, 0.622590250000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.894975770000000, 0.589104160000000, 0.377409750000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.394975770000000, 0.910895840000000, 0.622590250000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.394975770000000, 0.089104160000000, 0.122590250000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.105024230000000, 0.589104160000000, 0.122590250000000 ] mass: 26.981539 - symbol: Hg # 9 coordinates: [ 0.500000000000000, 0.535318710000000, 0.250000000000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.000000000000000, 0.964681290000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.263700090000000, 0.823134120000000, 0.376917690000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.500000000000000, 0.464681290000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.736299910000000, 0.176865880000000, 0.623082310000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.263700090000000, 0.176865880000000, 0.876917690000000 ] mass: 200.590000 - symbol: Hg # 15 coordinates: [ 0.236299910000000, 0.323134120000000, 0.376917690000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.736299910000000, 0.823134120000000, 0.123082310000000 ] mass: 200.590000 - symbol: Hg # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.000000000000000, 0.035318710000000, 0.250000000000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.236299910000000, 0.676865880000000, 0.876917690000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.763700090000000, 0.323134120000000, 0.123082310000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.763700090000000, 0.676865880000000, 0.623082310000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Sb # 25 coordinates: [ 0.123021260000000, 0.939483390000000, 0.875943120000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.876978740000000, 0.939483390000000, 0.624056880000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.623021260000000, 0.560516610000000, 0.124056880000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.376978740000000, 0.560516610000000, 0.375943120000000 ] mass: 121.760000 - symbol: Sb # 29 coordinates: [ 0.623021260000000, 0.439483390000000, 0.624056880000000 ] mass: 121.760000 - symbol: Sb # 30 coordinates: [ 0.876978740000000, 0.060516610000000, 0.124056880000000 ] mass: 121.760000 - symbol: Sb # 31 coordinates: [ 0.123021260000000, 0.060516610000000, 0.375943120000000 ] mass: 121.760000 - symbol: Sb # 32 coordinates: [ 0.376978740000000, 0.439483390000000, 0.875943120000000 ] mass: 121.760000 - symbol: Cl # 33 coordinates: [ 0.428490740000000, 0.133421230000000, 0.662027030000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.961175850000000, 0.333397110000000, 0.559387200000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.859262250000000, 0.741629470000000, 0.285767180000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.461175850000000, 0.833397110000000, 0.940612800000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.538824150000000, 0.166602890000000, 0.059387200000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.538824150000000, 0.833397110000000, 0.559387200000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.961175850000000, 0.666602890000000, 0.059387200000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.859262250000000, 0.258370530000000, 0.785767180000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.140737750000000, 0.741629470000000, 0.214232820000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.751012890000000, 0.594166280000000, 0.450740800000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.140737750000000, 0.258370530000000, 0.714232820000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.251012890000000, 0.905833720000000, 0.549259200000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.248987110000000, 0.594166280000000, 0.049259200000000 ] mass: 35.453000 - symbol: Cl # 46 coordinates: [ 0.928490740000000, 0.633421230000000, 0.837972970000000 ] mass: 35.453000 - symbol: Cl # 47 coordinates: [ 0.571509260000000, 0.133421230000000, 0.837972970000000 ] mass: 35.453000 - symbol: Cl # 48 coordinates: [ 0.748987110000000, 0.094166280000000, 0.450740800000000 ] mass: 35.453000 - symbol: Cl # 49 coordinates: [ 0.751012890000000, 0.405833720000000, 0.950740800000000 ] mass: 35.453000 - symbol: Cl # 50 coordinates: [ 0.038824150000000, 0.333397110000000, 0.940612800000000 ] mass: 35.453000 - symbol: Cl # 51 coordinates: [ 0.640737750000000, 0.758370530000000, 0.785767180000000 ] mass: 35.453000 - symbol: Cl # 52 coordinates: [ 0.928490740000000, 0.366578770000000, 0.337972970000000 ] mass: 35.453000 - symbol: Cl # 53 coordinates: [ 0.248987110000000, 0.405833720000000, 0.549259200000000 ] mass: 35.453000 - symbol: Cl # 54 coordinates: [ 0.748987110000000, 0.905833720000000, 0.950740800000000 ] mass: 35.453000 - symbol: Cl # 55 coordinates: [ 0.071509260000000, 0.633421230000000, 0.662027030000000 ] mass: 35.453000 - symbol: Cl # 56 coordinates: [ 0.461175850000000, 0.166602890000000, 0.440612800000000 ] mass: 35.453000 - symbol: Cl # 57 coordinates: [ 0.428490740000000, 0.866578770000000, 0.162027030000000 ] mass: 35.453000 - symbol: Cl # 58 coordinates: [ 0.359262250000000, 0.241629470000000, 0.214232820000000 ] mass: 35.453000 - symbol: Cl # 59 coordinates: [ 0.640737750000000, 0.241629470000000, 0.285767180000000 ] mass: 35.453000 - symbol: Cl # 60 coordinates: [ 0.038824150000000, 0.666602890000000, 0.440612800000000 ] mass: 35.453000 - symbol: Cl # 61 coordinates: [ 0.359262250000000, 0.758370530000000, 0.714232820000000 ] mass: 35.453000 - symbol: Cl # 62 coordinates: [ 0.251012890000000, 0.094166280000000, 0.049259200000000 ] mass: 35.453000 - symbol: Cl # 63 coordinates: [ 0.071509260000000, 0.366578770000000, 0.162027030000000 ] mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.571509260000000, 0.866578770000000, 0.337972970000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.083825983528379, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112992959128494, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.056287390700469 ] # c*unit_cell: lattice: - [ 11.929475300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.850108960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.765968319999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.605024230000000, 0.089104160000000, 0.377409750000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.894975770000000, 0.410895840000000, 0.877409750000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.605024230000000, 0.910895840000000, 0.877409750000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.105024230000000, 0.410895840000000, 0.622590250000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.894975770000000, 0.589104160000000, 0.377409750000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.394975770000000, 0.910895840000000, 0.622590250000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.394975770000000, 0.089104160000000, 0.122590250000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.105024230000000, 0.589104160000000, 0.122590250000000 ] mass: 26.981539 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.500000000000000, 0.535318710000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.000000000000000, 0.964681290000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.263700090000000, 0.823134120000000, 0.376917690000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.500000000000000, 0.464681290000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.736299910000000, 0.176865880000000, 0.623082310000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.263700090000000, 0.176865880000000, 0.876917690000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.236299910000000, 0.323134120000000, 0.376917690000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.736299910000000, 0.823134120000000, 0.123082310000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.000000000000000, 0.035318710000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.236299910000000, 0.676865880000000, 0.876917690000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.763700090000000, 0.323134120000000, 0.123082310000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.763700090000000, 0.676865880000000, 0.623082310000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.123021260000000, 0.939483390000000, 0.875943120000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.876978740000000, 0.939483390000000, 0.624056880000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.623021260000000, 0.560516610000000, 0.124056880000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.376978740000000, 0.560516610000000, 0.375943120000000 ] mass: 121.760000 reduced_to: 28 - symbol: Sb # 29 coordinates: [ 0.623021260000000, 0.439483390000000, 0.624056880000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.876978740000000, 0.060516610000000, 0.124056880000000 ] mass: 121.760000 reduced_to: 30 - symbol: Sb # 31 coordinates: [ 0.123021260000000, 0.060516610000000, 0.375943120000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.376978740000000, 0.439483390000000, 0.875943120000000 ] mass: 121.760000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.428490740000000, 0.133421230000000, 0.662027030000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.961175850000000, 0.333397110000000, 0.559387200000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.859262250000000, 0.741629470000000, 0.285767180000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.461175850000000, 0.833397110000000, 0.940612800000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.538824150000000, 0.166602890000000, 0.059387200000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.538824150000000, 0.833397110000000, 0.559387200000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.961175850000000, 0.666602890000000, 0.059387200000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.859262250000000, 0.258370530000000, 0.785767180000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.140737750000000, 0.741629470000000, 0.214232820000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.751012890000000, 0.594166280000000, 0.450740800000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.140737750000000, 0.258370530000000, 0.714232820000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.251012890000000, 0.905833720000000, 0.549259200000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.248987110000000, 0.594166280000000, 0.049259200000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.928490740000000, 0.633421230000000, 0.837972970000000 ] mass: 35.453000 reduced_to: 46 - 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symbol: Cl # 56 coordinates: [ 0.461175850000000, 0.166602890000000, 0.440612800000000 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.428490740000000, 0.866578770000000, 0.162027030000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.359262250000000, 0.241629470000000, 0.214232820000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.640737750000000, 0.241629470000000, 0.285767180000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.038824150000000, 0.666602890000000, 0.440612800000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.359262250000000, 0.758370530000000, 0.714232820000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.251012890000000, 0.094166280000000, 0.049259200000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.071509260000000, 0.366578770000000, 0.162027030000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.571509260000000, 0.866578770000000, 0.337972970000000 ] mass: 35.453000 reduced_to: 64supercell: lattice: - [ 11.929475300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.700217920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.765968319999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.605024230000000, 0.044552080000000, 0.377409750000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.605024230000000, 0.544552080000000, 0.377409750000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.894975770000000, 0.205447920000000, 0.877409750000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.894975770000000, 0.705447920000000, 0.877409750000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.605024230000000, 0.455447920000000, 0.877409750000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.605024230000000, 0.955447920000000, 0.877409750000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.105024230000000, 0.205447920000000, 0.622590250000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.105024230000000, 0.705447920000000, 0.622590250000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.894975770000000, 0.294552080000000, 0.377409750000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.894975770000000, 0.794552080000000, 0.377409750000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.394975770000000, 0.455447920000000, 0.622590250000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.394975770000000, 0.955447920000000, 0.622590250000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 13 coordinates: [ 0.394975770000000, 0.044552080000000, 0.122590250000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.394975770000000, 0.544552080000000, 0.122590250000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.105024230000000, 0.294552080000000, 0.122590250000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.105024230000000, 0.794552080000000, 0.122590250000000 ] mass: 26.981539 reduced_to: 15 - symbol: Hg # 17 coordinates: [ 0.500000000000000, 0.267659355000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.500000000000000, 0.767659355000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.000000000000000, 0.482340645000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.000000000000000, 0.982340645000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 21 coordinates: [ 0.263700090000000, 0.411567060000000, 0.376917690000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.263700090000000, 0.911567060000000, 0.376917690000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.500000000000000, 0.232340645000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.500000000000000, 0.732340645000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 25 coordinates: [ 0.736299910000000, 0.088432940000000, 0.623082310000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.736299910000000, 0.588432940000000, 0.623082310000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.263700090000000, 0.088432940000000, 0.876917690000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.263700090000000, 0.588432940000000, 0.876917690000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 29 coordinates: [ 0.236299910000000, 0.161567060000000, 0.376917690000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.236299910000000, 0.661567060000000, 0.376917690000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 31 coordinates: [ 0.736299910000000, 0.411567060000000, 0.123082310000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.736299910000000, 0.911567060000000, 0.123082310000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 33 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 33 - 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