# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f829b062-39a4-4454-a95b-3ca4dfb22b16/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 AlBPbO4 / Pbcn (60) / materials id 558137](https://mdr.nims.go.jp/datasets/0411ef84-8b87-46ba-9f2f-c34a0457ae93) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.007691680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.890254880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.440673090000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.164476040000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.835523960000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.664476040000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.335523960000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: B # 9 coordinates: [ 0.778154390000000, 0.094819450000000, 0.252705910000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.721845610000000, 0.594819450000000, 0.252705910000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.721845610000000, 0.405180550000000, 0.752705910000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.778154390000000, 0.905180550000000, 0.752705910000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.221845610000000, 0.094819450000000, 0.247294090000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.221845610000000, 0.905180550000000, 0.747294090000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.278154390000000, 0.405180550000000, 0.747294090000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.278154390000000, 0.594819450000000, 0.247294090000000 ] mass: 10.811000 - symbol: Pb # 17 coordinates: [ 0.566520080000000, 0.171077770000000, 0.547881310000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.433479920000000, 0.828922230000000, 0.452118690000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.433479920000000, 0.171077770000000, 0.952118690000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.933479920000000, 0.671077770000000, 0.547881310000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.566520080000000, 0.828922230000000, 0.047881310000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.066520080000000, 0.328922230000000, 0.452118690000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.933479920000000, 0.328922230000000, 0.047881310000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.066520080000000, 0.671077770000000, 0.952118690000000 ] mass: 207.200000 - symbol: O # 25 coordinates: [ 0.331315620000000, 0.390703350000000, 0.887544810000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.672329900000000, 0.196505040000000, 0.315881280000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.831315620000000, 0.109296650000000, 0.112455190000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.668684380000000, 0.609296650000000, 0.112455190000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.834614800000000, 0.017311730000000, 0.829950700000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.668684380000000, 0.390703350000000, 0.612455190000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.331315620000000, 0.609296650000000, 0.387544810000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.398389250000000, 0.656524710000000, 0.929136740000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.898389250000000, 0.843475290000000, 0.070863260000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.831315620000000, 0.890703350000000, 0.612455190000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.827670100000000, 0.696505040000000, 0.315881280000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.101610750000000, 0.156524710000000, 0.929136740000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.665385200000000, 0.517311730000000, 0.829950700000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.327670100000000, 0.803494960000000, 0.684118720000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.172329900000000, 0.696505040000000, 0.184118720000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.172329900000000, 0.303494960000000, 0.684118720000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.327670100000000, 0.196505040000000, 0.184118720000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.101610750000000, 0.843475290000000, 0.429136740000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.672329900000000, 0.803494960000000, 0.815881280000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.665385200000000, 0.482688270000000, 0.329950700000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.601610750000000, 0.343475290000000, 0.070863260000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.834614800000000, 0.982688270000000, 0.329950700000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.334614800000000, 0.517311730000000, 0.670049300000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.334614800000000, 0.482688270000000, 0.170049300000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.168684380000000, 0.109296650000000, 0.387544810000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.827670100000000, 0.303494960000000, 0.815881280000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.165385200000000, 0.982688270000000, 0.170049300000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.601610750000000, 0.656524710000000, 0.570863260000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.898389250000000, 0.156524710000000, 0.570863260000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.165385200000000, 0.017311730000000, 0.670049300000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.168684380000000, 0.890703350000000, 0.887544810000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.398389250000000, 0.343475290000000, 0.429136740000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.142700342090393, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.101109628834965, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105924650760256 ] # c*unit_cell: lattice: - [ 7.007691680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.890254880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.440673090000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.164476040000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.835523960000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.664476040000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.335523960000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.778154390000000, 0.094819450000000, 0.252705910000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.721845610000000, 0.594819450000000, 0.252705910000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.721845610000000, 0.405180550000000, 0.752705910000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.778154390000000, 0.905180550000000, 0.752705910000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.221845610000000, 0.094819450000000, 0.247294090000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.221845610000000, 0.905180550000000, 0.747294090000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.278154390000000, 0.405180550000000, 0.747294090000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.278154390000000, 0.594819450000000, 0.247294090000000 ] mass: 10.811000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.566520080000000, 0.171077770000000, 0.547881310000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.433479920000000, 0.828922230000000, 0.452118690000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.433479920000000, 0.171077770000000, 0.952118690000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.933479920000000, 0.671077770000000, 0.547881310000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.566520080000000, 0.828922230000000, 0.047881310000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.066520080000000, 0.328922230000000, 0.452118690000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.933479920000000, 0.328922230000000, 0.047881310000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.066520080000000, 0.671077770000000, 0.952118690000000 ] mass: 207.200000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.331315620000000, 0.390703350000000, 0.887544810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.672329900000000, 0.196505040000000, 0.315881280000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.831315620000000, 0.109296650000000, 0.112455190000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.668684380000000, 0.609296650000000, 0.112455190000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.834614800000000, 0.017311730000000, 0.829950700000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.668684380000000, 0.390703350000000, 0.612455190000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.331315620000000, 0.609296650000000, 0.387544810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.398389250000000, 0.656524710000000, 0.929136740000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.898389250000000, 0.843475290000000, 0.070863260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.831315620000000, 0.890703350000000, 0.612455190000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.827670100000000, 0.696505040000000, 0.315881280000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.101610750000000, 0.156524710000000, 0.929136740000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.665385200000000, 0.517311730000000, 0.829950700000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.327670100000000, 0.803494960000000, 0.684118720000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.172329900000000, 0.696505040000000, 0.184118720000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.172329900000000, 0.303494960000000, 0.684118720000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.327670100000000, 0.196505040000000, 0.184118720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.101610750000000, 0.843475290000000, 0.429136740000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.672329900000000, 0.803494960000000, 0.815881280000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.665385200000000, 0.482688270000000, 0.329950700000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.601610750000000, 0.343475290000000, 0.070863260000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.834614800000000, 0.982688270000000, 0.329950700000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.334614800000000, 0.517311730000000, 0.670049300000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.334614800000000, 0.482688270000000, 0.170049300000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.168684380000000, 0.109296650000000, 0.387544810000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.827670100000000, 0.303494960000000, 0.815881280000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.165385200000000, 0.982688270000000, 0.170049300000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.601610750000000, 0.656524710000000, 0.570863260000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.898389250000000, 0.156524710000000, 0.570863260000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.165385200000000, 0.017311730000000, 0.670049300000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.168684380000000, 0.890703350000000, 0.887544810000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.398389250000000, 0.343475290000000, 0.429136740000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 14.015383360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.890254880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.440673090000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.164476040000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.164476040000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.835523960000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.835523960000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.664476040000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.664476040000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.335523960000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.335523960000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: B # 17 coordinates: [ 0.389077195000000, 0.094819450000000, 0.252705910000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.889077195000000, 0.094819450000000, 0.252705910000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.360922805000000, 0.594819450000000, 0.252705910000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.860922805000000, 0.594819450000000, 0.252705910000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 21 coordinates: [ 0.360922805000000, 0.405180550000000, 0.752705910000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.860922805000000, 0.405180550000000, 0.752705910000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.389077195000000, 0.905180550000000, 0.752705910000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.889077195000000, 0.905180550000000, 0.752705910000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 25 coordinates: [ 0.110922805000000, 0.094819450000000, 0.247294090000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.610922805000000, 0.094819450000000, 0.247294090000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.110922805000000, 0.905180550000000, 0.747294090000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.610922805000000, 0.905180550000000, 0.747294090000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 29 coordinates: [ 0.139077195000000, 0.405180550000000, 0.747294090000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.639077195000000, 0.405180550000000, 0.747294090000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.139077195000000, 0.594819450000000, 0.247294090000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.639077195000000, 0.594819450000000, 0.247294090000000 ] mass: 10.811000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.283260040000000, 0.171077770000000, 0.547881310000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.783260040000000, 0.171077770000000, 0.547881310000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.216739960000000, 0.828922230000000, 0.452118690000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.716739960000000, 0.828922230000000, 0.452118690000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 37 coordinates: [ 0.216739960000000, 0.171077770000000, 0.952118690000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.716739960000000, 0.171077770000000, 0.952118690000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.466739960000000, 0.671077770000000, 0.547881310000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.966739960000000, 0.671077770000000, 0.547881310000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 41 coordinates: [ 0.283260040000000, 0.828922230000000, 0.047881310000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.783260040000000, 0.828922230000000, 0.047881310000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.033260040000000, 0.328922230000000, 0.452118690000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.533260040000000, 0.328922230000000, 0.452118690000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.466739960000000, 0.328922230000000, 0.047881310000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.966739960000000, 0.328922230000000, 0.047881310000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.033260040000000, 0.671077770000000, 0.952118690000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 48 coordinates: [ 0.533260040000000, 0.671077770000000, 0.952118690000000 ] mass: 207.200000 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.165657810000000, 0.390703350000000, 0.887544810000000 ] mass: 15.999400 reduced_to: 49 - 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