# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d222fb6-3da1-4efa-be93-cd8abf2c9fb8/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 GaHg2SbCl4 / Pbcn (60) / materials id 571190](https://mdr.nims.go.jp/datasets/da8440f5-82cc-437a-bbfb-434fa768d72f) ## 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: - [ 11.973999630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.857120289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.804370639999998 ] # c points: - symbol: Ga # 1 coordinates: [ 0.894977820000000, 0.587794010000000, 0.377767060000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.894977820000000, 0.412205990000000, 0.877767060000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.605022180000000, 0.087794010000000, 0.377767060000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.605022180000000, 0.912205990000000, 0.877767060000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.105022180000000, 0.412205990000000, 0.622232940000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.394977820000000, 0.912205990000000, 0.622232940000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.394977820000000, 0.087794010000000, 0.122232940000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.105022180000000, 0.587794010000000, 0.122232940000000 ] mass: 69.723000 - symbol: Hg # 9 coordinates: [ 0.262061300000000, 0.819433330000000, 0.376750520000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.000000000000000, 0.032730690000000, 0.250000000000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.737938700000000, 0.180566670000000, 0.623249480000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.762061300000000, 0.680566670000000, 0.623249480000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.237938700000000, 0.680566670000000, 0.876750520000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.262061300000000, 0.180566670000000, 0.876750520000000 ] mass: 200.590000 - symbol: Hg # 15 coordinates: [ 0.762061300000000, 0.319433330000000, 0.123249480000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.500000000000000, 0.467269310000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.500000000000000, 0.532730690000000, 0.250000000000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.000000000000000, 0.967269310000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.237938700000000, 0.319433330000000, 0.376750520000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.737938700000000, 0.819433330000000, 0.123249480000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Sb # 25 coordinates: [ 0.377060740000000, 0.441737410000000, 0.875832110000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.877060740000000, 0.941737410000000, 0.624167890000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.877060740000000, 0.058262590000000, 0.124167890000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.377060740000000, 0.558262590000000, 0.375832110000000 ] mass: 121.760000 - symbol: Sb # 29 coordinates: [ 0.122939260000000, 0.058262590000000, 0.375832110000000 ] mass: 121.760000 - symbol: Sb # 30 coordinates: [ 0.122939260000000, 0.941737410000000, 0.875832110000000 ] mass: 121.760000 - symbol: Sb # 31 coordinates: [ 0.622939260000000, 0.441737410000000, 0.624167890000000 ] mass: 121.760000 - symbol: Sb # 32 coordinates: [ 0.622939260000000, 0.558262590000000, 0.124167890000000 ] mass: 121.760000 - symbol: Cl # 33 coordinates: [ 0.930316970000000, 0.362466350000000, 0.337968440000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.249083880000000, 0.092061020000000, 0.047886720000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.141295650000000, 0.743764990000000, 0.214848490000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.141295650000000, 0.256235010000000, 0.714848490000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.069683030000000, 0.362466350000000, 0.162031560000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.750916120000000, 0.907938980000000, 0.952113280000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.930316970000000, 0.637533650000000, 0.837968440000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.641295650000000, 0.243764990000000, 0.285151510000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.569683030000000, 0.137533650000000, 0.837968440000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.569683030000000, 0.862466350000000, 0.337968440000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.749083880000000, 0.407938980000000, 0.952113280000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.858704350000000, 0.743764990000000, 0.285151510000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.749083880000000, 0.592061020000000, 0.452113280000000 ] mass: 35.453000 - symbol: Cl # 46 coordinates: [ 0.430316970000000, 0.862466350000000, 0.162031560000000 ] mass: 35.453000 - symbol: Cl # 47 coordinates: [ 0.250916120000000, 0.592061020000000, 0.047886720000000 ] mass: 35.453000 - symbol: Cl # 48 coordinates: [ 0.750916120000000, 0.092061020000000, 0.452113280000000 ] mass: 35.453000 - symbol: Cl # 49 coordinates: [ 0.040023420000000, 0.333157540000000, 0.942453450000000 ] mass: 35.453000 - symbol: Cl # 50 coordinates: [ 0.959976580000000, 0.666842460000000, 0.057546550000000 ] mass: 35.453000 - symbol: Cl # 51 coordinates: [ 0.459976580000000, 0.833157540000000, 0.942453450000000 ] mass: 35.453000 - symbol: Cl # 52 coordinates: [ 0.540023420000000, 0.166842460000000, 0.057546550000000 ] mass: 35.453000 - symbol: Cl # 53 coordinates: [ 0.959976580000000, 0.333157540000000, 0.557546550000000 ] mass: 35.453000 - symbol: Cl # 54 coordinates: [ 0.430316970000000, 0.137533650000000, 0.662031560000000 ] mass: 35.453000 - symbol: Cl # 55 coordinates: [ 0.250916120000000, 0.407938980000000, 0.547886720000000 ] mass: 35.453000 - symbol: Cl # 56 coordinates: [ 0.069683030000000, 0.637533650000000, 0.662031560000000 ] mass: 35.453000 - symbol: Cl # 57 coordinates: [ 0.540023420000000, 0.833157540000000, 0.557546550000000 ] mass: 35.453000 - symbol: Cl # 58 coordinates: [ 0.358704350000000, 0.756235010000000, 0.714848490000000 ] mass: 35.453000 - symbol: Cl # 59 coordinates: [ 0.040023420000000, 0.666842460000000, 0.442453450000000 ] mass: 35.453000 - symbol: Cl # 60 coordinates: [ 0.249083880000000, 0.907938980000000, 0.547886720000000 ] mass: 35.453000 - symbol: Cl # 61 coordinates: [ 0.459976580000000, 0.166842460000000, 0.442453450000000 ] mass: 35.453000 - symbol: Cl # 62 coordinates: [ 0.641295650000000, 0.756235010000000, 0.785151510000000 ] mass: 35.453000 - symbol: Cl # 63 coordinates: [ 0.858704350000000, 0.256235010000000, 0.785151510000000 ] mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.358704350000000, 0.243764990000000, 0.214848490000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.083514283522656, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112903513473678, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.056165984196788 ] # c*unit_cell: lattice: - [ 11.973999630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.857120289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.804370639999998 ] # c points: - symbol: Ga # 1 coordinates: [ 0.894977820000000, 0.587794010000000, 0.377767060000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.894977820000000, 0.412205990000000, 0.877767060000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.605022180000000, 0.087794010000000, 0.377767060000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.605022180000000, 0.912205990000000, 0.877767060000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.105022180000000, 0.412205990000000, 0.622232940000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.394977820000000, 0.912205990000000, 0.622232940000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.394977820000000, 0.087794010000000, 0.122232940000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.105022180000000, 0.587794010000000, 0.122232940000000 ] mass: 69.723000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.262061300000000, 0.819433330000000, 0.376750520000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.000000000000000, 0.032730690000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.737938700000000, 0.180566670000000, 0.623249480000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.762061300000000, 0.680566670000000, 0.623249480000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.237938700000000, 0.680566670000000, 0.876750520000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.262061300000000, 0.180566670000000, 0.876750520000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.762061300000000, 0.319433330000000, 0.123249480000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.500000000000000, 0.467269310000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.500000000000000, 0.532730690000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.000000000000000, 0.967269310000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.237938700000000, 0.319433330000000, 0.376750520000000 ] 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: [ 0.737938700000000, 0.819433330000000, 0.123249480000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.377060740000000, 0.441737410000000, 0.875832110000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.877060740000000, 0.941737410000000, 0.624167890000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.877060740000000, 0.058262590000000, 0.124167890000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.377060740000000, 0.558262590000000, 0.375832110000000 ] mass: 121.760000 reduced_to: 28 - symbol: Sb # 29 coordinates: [ 0.122939260000000, 0.058262590000000, 0.375832110000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.122939260000000, 0.941737410000000, 0.875832110000000 ] mass: 121.760000 reduced_to: 30 - symbol: Sb # 31 coordinates: [ 0.622939260000000, 0.441737410000000, 0.624167890000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.622939260000000, 0.558262590000000, 0.124167890000000 ] mass: 121.760000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.930316970000000, 0.362466350000000, 0.337968440000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.249083880000000, 0.092061020000000, 0.047886720000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.141295650000000, 0.743764990000000, 0.214848490000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.141295650000000, 0.256235010000000, 0.714848490000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.069683030000000, 0.362466350000000, 0.162031560000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.750916120000000, 0.907938980000000, 0.952113280000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.930316970000000, 0.637533650000000, 0.837968440000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.641295650000000, 0.243764990000000, 0.285151510000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.569683030000000, 0.137533650000000, 0.837968440000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.569683030000000, 0.862466350000000, 0.337968440000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.749083880000000, 0.407938980000000, 0.952113280000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.858704350000000, 0.743764990000000, 0.285151510000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.749083880000000, 0.592061020000000, 0.452113280000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.430316970000000, 0.862466350000000, 0.162031560000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.250916120000000, 0.592061020000000, 0.047886720000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.750916120000000, 0.092061020000000, 0.452113280000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.040023420000000, 0.333157540000000, 0.942453450000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.959976580000000, 0.666842460000000, 0.057546550000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.459976580000000, 0.833157540000000, 0.942453450000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.540023420000000, 0.166842460000000, 0.057546550000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.959976580000000, 0.333157540000000, 0.557546550000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.430316970000000, 0.137533650000000, 0.662031560000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.250916120000000, 0.407938980000000, 0.547886720000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.069683030000000, 0.637533650000000, 0.662031560000000 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.540023420000000, 0.833157540000000, 0.557546550000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.358704350000000, 0.756235010000000, 0.714848490000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.040023420000000, 0.666842460000000, 0.442453450000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.249083880000000, 0.907938980000000, 0.547886720000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.459976580000000, 0.166842460000000, 0.442453450000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.641295650000000, 0.756235010000000, 0.785151510000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.858704350000000, 0.256235010000000, 0.785151510000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.358704350000000, 0.243764990000000, 0.214848490000000 ] mass: 35.453000 reduced_to: 64supercell: lattice: - [ 11.973999630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.714240579999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.804370639999998 ] # c points: - symbol: Ga # 1 coordinates: [ 0.894977820000000, 0.293897005000000, 0.377767060000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.894977820000000, 0.793897005000000, 0.377767060000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.894977820000000, 0.206102995000000, 0.877767060000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.894977820000000, 0.706102995000000, 0.877767060000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 5 coordinates: [ 0.605022180000000, 0.043897005000000, 0.377767060000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.605022180000000, 0.543897005000000, 0.377767060000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.605022180000000, 0.456102995000000, 0.877767060000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.605022180000000, 0.956102995000000, 0.877767060000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 9 coordinates: [ 0.105022180000000, 0.206102995000000, 0.622232940000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.105022180000000, 0.706102995000000, 0.622232940000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.394977820000000, 0.456102995000000, 0.622232940000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.394977820000000, 0.956102995000000, 0.622232940000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 13 coordinates: [ 0.394977820000000, 0.043897005000000, 0.122232940000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.394977820000000, 0.543897005000000, 0.122232940000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.105022180000000, 0.293897005000000, 0.122232940000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.105022180000000, 0.793897005000000, 0.122232940000000 ] mass: 69.723000 reduced_to: 15 - symbol: Hg # 17 coordinates: [ 0.262061300000000, 0.409716665000000, 0.376750520000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.262061300000000, 0.909716665000000, 0.376750520000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.000000000000000, 0.016365345000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.000000000000000, 0.516365345000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 21 coordinates: [ 0.737938700000000, 0.090283335000000, 0.623249480000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.737938700000000, 0.590283335000000, 0.623249480000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.762061300000000, 0.340283335000000, 0.623249480000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.762061300000000, 0.840283335000000, 0.623249480000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 25 coordinates: [ 0.237938700000000, 0.340283335000000, 0.876750520000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.237938700000000, 0.840283335000000, 0.876750520000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.262061300000000, 0.090283335000000, 0.876750520000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.262061300000000, 0.590283335000000, 0.876750520000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 29 coordinates: [ 0.762061300000000, 0.159716665000000, 0.123249480000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.762061300000000, 0.659716665000000, 0.123249480000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 31 coordinates: [ 0.500000000000000, 0.233634655000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.500000000000000, 0.733634655000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 33 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 33 - 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