# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/62fd0a04-2c2f-48e2-91b3-2585ce0e5483/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 Al2PbO4 / Ama2 (40) / materials id 21892](https://mdr.nims.go.jp/datasets/9bcffa00-8f0f-4bb3-a004-d61e4100fe35) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.466688810000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.604574690000000, 2.547190970000000 ] # b - [ 0.000000000000000, -4.604574690000000, 2.547190970000000 ] # c points: - symbol: O # 1 coordinates: [ 0.750000000000000, 0.536771730000000, 0.160740710000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.250000000000000, 0.160740710000000, 0.536771730000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.351443470000000, 0.351443470000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.351443470000000, 0.351443470000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.555505780000000, 0.001633340000000, 0.624606760000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.444494220000000, 0.624606760000000, 0.001633340000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.055505780000000, 0.624606760000000, 0.001633340000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.944494220000000, 0.001633340000000, 0.624606760000000 ] mass: 15.999400 - symbol: Al # 9 coordinates: [ 0.554079470000000, 0.640368660000000, 0.295722480000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.445920530000000, 0.295722480000000, 0.640368660000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.945920530000000, 0.640368660000000, 0.295722480000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.054079470000000, 0.295722480000000, 0.640368660000000 ] mass: 26.981539 - symbol: Pb # 13 coordinates: [ 0.750000000000000, 0.029978340000000, 0.974959960000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.250000000000000, 0.974959960000000, 0.029978340000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.118109927321163, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.108587661980134, 0.196294665727399 ] # b* - [ 0.000000000000000, -0.108587661980134, 0.196294665727399 ] # c*unit_cell: lattice: - [ 8.466688810000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.209149379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.094381940000000 ] # c points: - symbol: O # 1 coordinates: [ 0.750000000000000, 0.188015510000000, 0.348756220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.250000000000000, 0.311984490000000, 0.848756220000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.351443470000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.351443470000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.555505780000000, 0.188513290000000, 0.813120050000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.444494220000000, 0.311486710000000, 0.313120050000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.055505780000000, 0.311486710000000, 0.313120050000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.944494220000000, 0.188513290000000, 0.813120050000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.750000000000000, 0.688015510000000, 0.848756220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.250000000000000, 0.811984490000000, 0.348756220000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.851443470000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.851443470000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.555505780000000, 0.688513290000000, 0.313120050000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.444494220000000, 0.811486710000000, 0.813120050000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.055505780000000, 0.811486710000000, 0.813120050000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.944494220000000, 0.688513290000000, 0.313120050000000 ] mass: 15.999400 reduced_to: 8 - symbol: Al # 17 coordinates: [ 0.554079470000000, 0.172323090000000, 0.468045570000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.445920530000000, 0.327676910000000, 0.968045570000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.945920530000000, 0.172323090000000, 0.468045570000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.054079470000000, 0.327676910000000, 0.968045570000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.554079470000000, 0.672323090000000, 0.968045570000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 22 coordinates: [ 0.445920530000000, 0.827676910000000, 0.468045570000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 23 coordinates: [ 0.945920530000000, 0.672323090000000, 0.968045570000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.054079470000000, 0.827676910000000, 0.468045570000000 ] mass: 26.981539 reduced_to: 20 - symbol: Pb # 25 coordinates: [ 0.750000000000000, 0.027509190000000, 0.002469150000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.250000000000000, 0.472490810000000, 0.502469150000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.750000000000000, 0.527509190000000, 0.502469150000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.250000000000000, 0.972490810000000, 0.002469150000000 ] mass: 207.200000 reduced_to: 26supercell: lattice: - [ 16.933377620000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.209149379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.188763880000000 ] # c points: - symbol: O # 1 coordinates: [ 0.375000000000000, 0.188015510000000, 0.174378110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.875000000000000, 0.188015510000000, 0.174378110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.375000000000000, 0.188015510000000, 0.674378110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.875000000000000, 0.188015510000000, 0.674378110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.125000000000000, 0.311984490000000, 0.424378110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.625000000000000, 0.311984490000000, 0.424378110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.125000000000000, 0.311984490000000, 0.924378110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.625000000000000, 0.311984490000000, 0.924378110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.175721735000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.175721735000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.675721735000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.675721735000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.175721735000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.175721735000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.675721735000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.675721735000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.277752890000000, 0.188513290000000, 0.406560025000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.777752890000000, 0.188513290000000, 0.406560025000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.277752890000000, 0.188513290000000, 0.906560025000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.777752890000000, 0.188513290000000, 0.906560025000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.222247110000000, 0.311486710000000, 0.156560025000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.722247110000000, 0.311486710000000, 0.156560025000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.222247110000000, 0.311486710000000, 0.656560025000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.722247110000000, 0.311486710000000, 0.656560025000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.027752890000000, 0.311486710000000, 0.156560025000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.527752890000000, 0.311486710000000, 0.156560025000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.027752890000000, 0.311486710000000, 0.656560025000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.527752890000000, 0.311486710000000, 0.656560025000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.472247110000000, 0.188513290000000, 0.406560025000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.972247110000000, 0.188513290000000, 0.406560025000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.472247110000000, 0.188513290000000, 0.906560025000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.972247110000000, 0.188513290000000, 0.906560025000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.375000000000000, 0.688015510000000, 0.424378110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.875000000000000, 0.688015510000000, 0.424378110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 35 coordinates: [ 0.375000000000000, 0.688015510000000, 0.924378110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 36 coordinates: [ 0.875000000000000, 0.688015510000000, 0.924378110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 37 coordinates: [ 0.125000000000000, 0.811984490000000, 0.174378110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.625000000000000, 0.811984490000000, 0.174378110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 39 coordinates: [ 0.125000000000000, 0.811984490000000, 0.674378110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 40 coordinates: [ 0.625000000000000, 0.811984490000000, 0.674378110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.500000000000000, 0.425721735000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.500000000000000, 0.425721735000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.925721735000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.925721735000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.425721735000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.425721735000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.925721735000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.925721735000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.277752890000000, 0.688513290000000, 0.156560025000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.777752890000000, 0.688513290000000, 0.156560025000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.277752890000000, 0.688513290000000, 0.656560025000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.777752890000000, 0.688513290000000, 0.656560025000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.222247110000000, 0.811486710000000, 0.406560025000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.722247110000000, 0.811486710000000, 0.406560025000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.222247110000000, 0.811486710000000, 0.906560025000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.722247110000000, 0.811486710000000, 0.906560025000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.027752890000000, 0.811486710000000, 0.406560025000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.527752890000000, 0.811486710000000, 0.406560025000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.027752890000000, 0.811486710000000, 0.906560025000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.527752890000000, 0.811486710000000, 0.906560025000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.472247110000000, 0.688513290000000, 0.156560025000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.972247110000000, 0.688513290000000, 0.156560025000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.472247110000000, 0.688513290000000, 0.656560025000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.972247110000000, 0.688513290000000, 0.656560025000000 ] mass: 15.999400 reduced_to: 29 - symbol: Al # 65 coordinates: [ 0.277039735000000, 0.172323090000000, 0.234022785000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.777039735000000, 0.172323090000000, 0.234022785000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 67 coordinates: [ 0.277039735000000, 0.172323090000000, 0.734022785000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 68 coordinates: [ 0.777039735000000, 0.172323090000000, 0.734022785000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 69 coordinates: [ 0.222960265000000, 0.327676910000000, 0.484022785000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 70 coordinates: [ 0.722960265000000, 0.327676910000000, 0.484022785000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 71 coordinates: [ 0.222960265000000, 0.327676910000000, 0.984022785000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 72 coordinates: [ 0.722960265000000, 0.327676910000000, 0.984022785000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 73 coordinates: [ 0.472960265000000, 0.172323090000000, 0.234022785000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.972960265000000, 0.172323090000000, 0.234022785000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.472960265000000, 0.172323090000000, 0.734022785000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.972960265000000, 0.172323090000000, 0.734022785000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.027039735000000, 0.327676910000000, 0.484022785000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 78 coordinates: [ 0.527039735000000, 0.327676910000000, 0.484022785000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 79 coordinates: [ 0.027039735000000, 0.327676910000000, 0.984022785000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 80 coordinates: [ 0.527039735000000, 0.327676910000000, 0.984022785000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 81 coordinates: [ 0.277039735000000, 0.672323090000000, 0.484022785000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 82 coordinates: [ 0.777039735000000, 0.672323090000000, 0.484022785000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 83 coordinates: [ 0.277039735000000, 0.672323090000000, 0.984022785000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 84 coordinates: [ 0.777039735000000, 0.672323090000000, 0.984022785000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 85 coordinates: [ 0.222960265000000, 0.827676910000000, 0.234022785000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 86 coordinates: [ 0.722960265000000, 0.827676910000000, 0.234022785000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 87 coordinates: [ 0.222960265000000, 0.827676910000000, 0.734022785000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 88 coordinates: [ 0.722960265000000, 0.827676910000000, 0.734022785000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 89 coordinates: [ 0.472960265000000, 0.672323090000000, 0.484022785000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 90 coordinates: [ 0.972960265000000, 0.672323090000000, 0.484022785000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 91 coordinates: [ 0.472960265000000, 0.672323090000000, 0.984022785000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 92 coordinates: [ 0.972960265000000, 0.672323090000000, 0.984022785000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 93 coordinates: [ 0.027039735000000, 0.827676910000000, 0.234022785000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 94 coordinates: [ 0.527039735000000, 0.827676910000000, 0.234022785000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 95 coordinates: [ 0.027039735000000, 0.827676910000000, 0.734022785000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 96 coordinates: [ 0.527039735000000, 0.827676910000000, 0.734022785000000 ] mass: 26.981539 reduced_to: 77 - symbol: Pb # 97 coordinates: [ 0.375000000000000, 0.027509190000000, 0.001234575000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.875000000000000, 0.027509190000000, 0.001234575000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.375000000000000, 0.027509190000000, 0.501234575000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.875000000000000, 0.027509190000000, 0.501234575000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.125000000000000, 0.472490810000000, 0.251234575000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 102 coordinates: [ 0.625000000000000, 0.472490810000000, 0.251234575000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 103 coordinates: [ 0.125000000000000, 0.472490810000000, 0.751234575000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 104 coordinates: [ 0.625000000000000, 0.472490810000000, 0.751234575000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 105 coordinates: [ 0.375000000000000, 0.527509190000000, 0.251234575000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 106 coordinates: [ 0.875000000000000, 0.527509190000000, 0.251234575000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 107 coordinates: [ 0.375000000000000, 0.527509190000000, 0.751234575000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 108 coordinates: [ 0.875000000000000, 0.527509190000000, 0.751234575000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 109 coordinates: [ 0.125000000000000, 0.972490810000000, 0.001234575000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 110 coordinates: [ 0.625000000000000, 0.972490810000000, 0.001234575000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 111 coordinates: [ 0.125000000000000, 0.972490810000000, 0.501234575000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 112 coordinates: [ 0.625000000000000, 0.972490810000000, 0.501234575000000 ] mass: 207.200000 reduced_to: 101born_effective_charge:- # 1 (O) - 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