# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc6d9d0e-3a01-496f-a4af-938856d3cb63/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 Pb3O4 / P4_2/mbc (135) / materials id 22633](https://mdr.nims.go.jp/datasets/6a07e283-9203-409e-a82f-05538cc0f4a4) ## 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/mbc" number: 135 Hall_symbol: "-P 4c 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.827607270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.827607270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.673514070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.092909720000000, 0.362556110000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.907090280000000, 0.637443890000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.592909720000000, 0.137443890000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.407090280000000, 0.862556110000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.137443890000000, 0.407090280000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.862556110000000, 0.592909720000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.637443890000000, 0.092909720000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.362556110000000, 0.907090280000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.327641160000000, 0.172358840000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.672358840000000, 0.827641160000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.827641160000000, 0.327641160000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.172358840000000, 0.672358840000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.827641160000000, 0.327641160000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.172358840000000, 0.672358840000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.327641160000000, 0.172358840000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.672358840000000, 0.827641160000000, 0.250000000000000 ] mass: 15.999400 - symbol: Pb # 17 coordinates: [ 0.357174450000000, 0.336723730000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.642825550000000, 0.663276270000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.857174450000000, 0.163276270000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.142825550000000, 0.836723730000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.663276270000000, 0.357174450000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.336723730000000, 0.642825550000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.163276270000000, 0.142825550000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.836723730000000, 0.857174450000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.113280979705387, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.113280979705387, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149846091506030 ] # c*unit_cell: lattice: - [ 8.827607270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.827607270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.673514070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.092909720000000, 0.362556110000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.907090280000000, 0.637443890000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.592909720000000, 0.137443890000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.407090280000000, 0.862556110000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.137443890000000, 0.407090280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.862556110000000, 0.592909720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.637443890000000, 0.092909720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.362556110000000, 0.907090280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.327641160000000, 0.172358840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.672358840000000, 0.827641160000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.827641160000000, 0.327641160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.172358840000000, 0.672358840000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.827641160000000, 0.327641160000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.172358840000000, 0.672358840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.327641160000000, 0.172358840000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.672358840000000, 0.827641160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.357174450000000, 0.336723730000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.642825550000000, 0.663276270000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.857174450000000, 0.163276270000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.142825550000000, 0.836723730000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.663276270000000, 0.357174450000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.336723730000000, 0.642825550000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.163276270000000, 0.142825550000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.836723730000000, 0.857174450000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 28supercell: lattice: - [ 8.827607270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.827607270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.347028140000001 ] # c points: - symbol: O # 1 coordinates: [ 0.092909720000000, 0.362556110000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.092909720000000, 0.362556110000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.907090280000000, 0.637443890000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.907090280000000, 0.637443890000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.592909720000000, 0.137443890000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.592909720000000, 0.137443890000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.407090280000000, 0.862556110000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.407090280000000, 0.862556110000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.137443890000000, 0.407090280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.137443890000000, 0.407090280000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.862556110000000, 0.592909720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.862556110000000, 0.592909720000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.637443890000000, 0.092909720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.637443890000000, 0.092909720000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.362556110000000, 0.907090280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.362556110000000, 0.907090280000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.327641160000000, 0.172358840000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.327641160000000, 0.172358840000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.672358840000000, 0.827641160000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.672358840000000, 0.827641160000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.827641160000000, 0.327641160000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.827641160000000, 0.327641160000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.172358840000000, 0.672358840000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.172358840000000, 0.672358840000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.827641160000000, 0.327641160000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.827641160000000, 0.327641160000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.172358840000000, 0.672358840000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.172358840000000, 0.672358840000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.327641160000000, 0.172358840000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.327641160000000, 0.172358840000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.672358840000000, 0.827641160000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.672358840000000, 0.827641160000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.357174450000000, 0.336723730000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.357174450000000, 0.336723730000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.642825550000000, 0.663276270000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.642825550000000, 0.663276270000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 37 coordinates: [ 0.857174450000000, 0.163276270000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.857174450000000, 0.163276270000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.142825550000000, 0.836723730000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.142825550000000, 0.836723730000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 41 coordinates: [ 0.663276270000000, 0.357174450000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.663276270000000, 0.357174450000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.336723730000000, 0.642825550000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.336723730000000, 0.642825550000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.163276270000000, 0.142825550000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.163276270000000, 0.142825550000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.836723730000000, 0.857174450000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 48 coordinates: [ 0.836723730000000, 0.857174450000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 51 - symbol: Pb # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 51 - symbol: Pb # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 54 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 55 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 55born_effective_charge:- # 1 (O) - [ -3.351274130000000, 0.087199310000000, 0.000000000000000 ] - [ 0.541211750000000, -1.615118670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.370505150000000 ]- # 2 (O) - [ -3.351274130000000, 0.087199310000000, 0.000000000000000 ] - [ 0.541211750000000, -1.615118670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.370505150000000 ]- # 3 (O) - [ -3.351274130000000, -0.087199310000000, 0.000000000000000 ] - [ -0.541211750000000, -1.615118670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.370505150000000 ]- # 4 (O) - [ -3.351274130000000, -0.087199310000000, 0.000000000000000 ] - [ -0.541211750000000, -1.615118670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.370505150000000 ]- # 5 (O) - [ -1.615118670000000, 0.541211750000000, 0.000000000000000 ] - [ 0.087199310000000, -3.351274130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.370505150000000 ]- # 6 (O) - [ -1.615118670000000, 0.541211750000000, 0.000000000000000 ] - [ 0.087199310000000, -3.351274130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.370505150000000 ]- # 7 (O) - [ -1.615118670000000, -0.541211750000000, 0.000000000000000 ] - [ -0.087199310000000, -3.351274130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.370505150000000 ]- # 8 (O) - [ -1.615118670000000, -0.541211750000000, 0.000000000000000 ] - [ -0.087199310000000, -3.351274130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.370505150000000 ]- # 9 (O) - [ -2.107600400000000, 0.417963000000000, 0.766070560000000 ] - [ 0.417963000000000, -2.107600400000000, 0.766070560000000 ] - [ 0.912635940000000, 0.912635940000000, -2.851864830000000 ]- # 10 (O) - [ -2.107600400000000, 0.417963000000000, -0.766070560000000 ] - [ 0.417963000000000, -2.107600400000000, -0.766070560000000 ] - [ -0.912635940000000, -0.912635940000000, -2.851864830000000 ]- # 11 (O) - [ -2.107600400000000, -0.417963000000000, -0.766070560000000 ] - [ -0.417963000000000, -2.107600400000000, 0.766070560000000 ] - [ -0.912635940000000, 0.912635940000000, -2.851864830000000 ]- # 12 (O) - [ -2.107600400000000, -0.417963000000000, 0.766070560000000 ] - [ -0.417963000000000, -2.107600400000000, -0.766070560000000 ] - [ 0.912635940000000, -0.912635940000000, -2.851864830000000 ]- # 13 (O) - [ -2.107600400000000, -0.417963000000000, 0.766070560000000 ] - [ -0.417963000000000, -2.107600400000000, -0.766070560000000 ] - [ 0.912635940000000, -0.912635940000000, -2.851864830000000 ]- # 14 (O) - [ -2.107600400000000, -0.417963000000000, -0.766070560000000 ] - [ -0.417963000000000, -2.107600400000000, 0.766070560000000 ] - [ -0.912635940000000, 0.912635940000000, -2.851864830000000 ]- # 15 (O) - [ -2.107600400000000, 0.417963000000000, -0.766070560000000 ] - [ 0.417963000000000, -2.107600400000000, -0.766070560000000 ] - [ -0.912635940000000, -0.912635940000000, -2.851864830000000 ]- # 16 (O) - [ -2.107600400000000, 0.417963000000000, 0.766070560000000 ] - [ 0.417963000000000, -2.107600400000000, 0.766070560000000 ] - [ 0.912635940000000, 0.912635940000000, -2.851864830000000 ]- # 17 (Pb) - [ 3.072991360000000, -0.874166260000000, 0.000000000000000 ] - [ -0.913013970000000, 2.648213420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.809755450000000 ]- # 18 (Pb) - [ 3.072991360000000, -0.874166260000000, 0.000000000000000 ] - [ -0.913013970000000, 2.648213420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.809755450000000 ]- # 19 (Pb) - [ 3.072991360000000, 0.874166260000000, 0.000000000000000 ] - [ 0.913013970000000, 2.648213420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.809755450000000 ]- # 20 (Pb) - [ 3.072991360000000, 0.874166260000000, 0.000000000000000 ] - [ 0.913013970000000, 2.648213420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.809755450000000 ]- # 21 (Pb) - [ 2.648213420000000, 0.913013970000000, 0.000000000000000 ] - [ 0.874166260000000, 3.072991360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.809755450000000 ]- # 22 (Pb) - [ 2.648213420000000, 0.913013970000000, 0.000000000000000 ] - [ 0.874166260000000, 3.072991360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.809755450000000 ]- # 23 (Pb) - [ 2.648213420000000, -0.913013970000000, 0.000000000000000 ] - [ -0.874166260000000, 3.072991360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.809755450000000 ]- # 24 (Pb) - [ 2.648213420000000, -0.913013970000000, 0.000000000000000 ] - [ -0.874166260000000, 3.072991360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.809755450000000 ]- # 25 (Pb) - [ 3.460388800000000, 0.228034430000000, 0.000000000000000 ] - [ 0.228034430000000, 3.460388800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.825229070000000 ]- # 26 (Pb) - [ 3.460388800000000, -0.228034430000000, 0.000000000000000 ] - [ -0.228034430000000, 3.460388800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.825229070000000 ]- # 27 (Pb) - 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