# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e5df3c39-7c2b-4b98-86c4-f353956ca306/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 LiLa4AuO8 / Cmmm (65) / materials id 560605](https://mdr.nims.go.jp/datasets/b05726fe-fa2f-48cb-8089-fb4e4588efca) ## 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: "Cmmm" number: 65 Hall_symbol: "-C 2 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.852140255000000, -6.173230955000000, 0.000000000000000 ] # a - [ 2.852140255000000, 6.173230955000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.704607740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: La # 2 coordinates: [ 0.649414520000000, 0.350585480000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.148786850000000, 0.851213150000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.851213150000000, 0.148786850000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.350585480000000, 0.649414520000000, 0.500000000000000 ] mass: 138.905470 - symbol: Au # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249289570000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750710430000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750710430000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.248479760000000, 0.248479760000000, 0.748350500000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.249289570000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.248479760000000, 0.248479760000000, 0.251649500000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.751520240000000, 0.751520240000000, 0.251649500000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.751520240000000, 0.751520240000000, 0.748350500000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.175306946817733, -0.080994863734205, 0.000000000000000 ] # a* - [ 0.175306946817733, 0.080994863734205, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175296890790251 ] # c*unit_cell: lattice: - [ 5.704280510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.346461910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.704607740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.000000000000000, 0.350585480000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.351213150000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.000000000000000, 0.148786850000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.500000000000000, 0.149414520000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.500000000000000, 0.850585480000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 8 coordinates: [ 0.000000000000000, 0.851213150000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 9 coordinates: [ 0.500000000000000, 0.648786850000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 10 coordinates: [ 0.000000000000000, 0.649414520000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: Au # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 11 - symbol: Au # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.249289570000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750710430000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750710430000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.248479760000000, 0.000000000000000, 0.748350500000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.249289570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.248479760000000, 0.000000000000000, 0.251649500000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.251520240000000, 0.500000000000000, 0.251649500000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.251520240000000, 0.500000000000000, 0.748350500000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.750000000000000, 0.750000000000000, 0.249289570000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750710430000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750710430000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.748479760000000, 0.500000000000000, 0.748350500000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.249289570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.748479760000000, 0.500000000000000, 0.251649500000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 27 coordinates: [ 0.751520240000000, 0.000000000000000, 0.251649500000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.751520240000000, 0.000000000000000, 0.748350500000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.408561020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.346461910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.409215480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.000000000000000, 0.350585480000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.500000000000000, 0.350585480000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.000000000000000, 0.350585480000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.500000000000000, 0.350585480000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.250000000000000, 0.351213150000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.750000000000000, 0.351213150000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.250000000000000, 0.351213150000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.750000000000000, 0.351213150000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 17 coordinates: [ 0.000000000000000, 0.148786850000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.500000000000000, 0.148786850000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.000000000000000, 0.148786850000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.500000000000000, 0.148786850000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.250000000000000, 0.149414520000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.750000000000000, 0.149414520000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 23 coordinates: [ 0.250000000000000, 0.149414520000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 24 coordinates: [ 0.750000000000000, 0.149414520000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 25 coordinates: [ 0.250000000000000, 0.850585480000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 26 coordinates: [ 0.750000000000000, 0.850585480000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 27 coordinates: [ 0.250000000000000, 0.850585480000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 28 coordinates: [ 0.750000000000000, 0.850585480000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 29 coordinates: [ 0.000000000000000, 0.851213150000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 30 coordinates: [ 0.500000000000000, 0.851213150000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 31 coordinates: [ 0.000000000000000, 0.851213150000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 32 coordinates: [ 0.500000000000000, 0.851213150000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 33 coordinates: [ 0.250000000000000, 0.648786850000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 34 coordinates: [ 0.750000000000000, 0.648786850000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 35 coordinates: [ 0.250000000000000, 0.648786850000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 36 coordinates: [ 0.750000000000000, 0.648786850000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 37 coordinates: [ 0.000000000000000, 0.649414520000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 38 coordinates: [ 0.500000000000000, 0.649414520000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 39 coordinates: [ 0.000000000000000, 0.649414520000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 40 coordinates: [ 0.500000000000000, 0.649414520000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: Au # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 41 - symbol: Au # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 41 - symbol: Au # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 41 - symbol: Au # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 41 - symbol: Au # 45 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 41 - symbol: Au # 46 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 41 - symbol: Au # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 41 - symbol: Au # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.125000000000000, 0.250000000000000, 0.124644785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.625000000000000, 0.250000000000000, 0.124644785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.125000000000000, 0.250000000000000, 0.624644785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.625000000000000, 0.250000000000000, 0.624644785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.375000000000000, 0.250000000000000, 0.375355215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.875000000000000, 0.250000000000000, 0.375355215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.375000000000000, 0.250000000000000, 0.875355215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.875000000000000, 0.250000000000000, 0.875355215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.125000000000000, 0.250000000000000, 0.375355215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.625000000000000, 0.250000000000000, 0.375355215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.125000000000000, 0.250000000000000, 0.875355215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.625000000000000, 0.250000000000000, 0.875355215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.124239880000000, 0.000000000000000, 0.374175250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.624239880000000, 0.000000000000000, 0.374175250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.124239880000000, 0.000000000000000, 0.874175250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.624239880000000, 0.000000000000000, 0.874175250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.375000000000000, 0.250000000000000, 0.124644785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.875000000000000, 0.250000000000000, 0.124644785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.375000000000000, 0.250000000000000, 0.624644785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.875000000000000, 0.250000000000000, 0.624644785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.124239880000000, 0.000000000000000, 0.125824750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.624239880000000, 0.000000000000000, 0.125824750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.124239880000000, 0.000000000000000, 0.625824750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.624239880000000, 0.000000000000000, 0.625824750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.125760120000000, 0.500000000000000, 0.125824750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.625760120000000, 0.500000000000000, 0.125824750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.125760120000000, 0.500000000000000, 0.625824750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.625760120000000, 0.500000000000000, 0.625824750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.125760120000000, 0.500000000000000, 0.374175250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.625760120000000, 0.500000000000000, 0.374175250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.125760120000000, 0.500000000000000, 0.874175250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.625760120000000, 0.500000000000000, 0.874175250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.375000000000000, 0.750000000000000, 0.124644785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.875000000000000, 0.750000000000000, 0.124644785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.375000000000000, 0.750000000000000, 0.624644785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.875000000000000, 0.750000000000000, 0.624644785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.125000000000000, 0.750000000000000, 0.375355215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.625000000000000, 0.750000000000000, 0.375355215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875355215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.625000000000000, 0.750000000000000, 0.875355215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.375000000000000, 0.750000000000000, 0.375355215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.875000000000000, 0.750000000000000, 0.375355215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.375000000000000, 0.750000000000000, 0.875355215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.875000000000000, 0.750000000000000, 0.875355215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.374239880000000, 0.500000000000000, 0.374175250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.874239880000000, 0.500000000000000, 0.374175250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.374239880000000, 0.500000000000000, 0.874175250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.874239880000000, 0.500000000000000, 0.874175250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.125000000000000, 0.750000000000000, 0.124644785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.625000000000000, 0.750000000000000, 0.124644785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.125000000000000, 0.750000000000000, 0.624644785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.625000000000000, 0.750000000000000, 0.624644785000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.374239880000000, 0.500000000000000, 0.125824750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.874239880000000, 0.500000000000000, 0.125824750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.374239880000000, 0.500000000000000, 0.625824750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.874239880000000, 0.500000000000000, 0.625824750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.375760120000000, 0.000000000000000, 0.125824750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.875760120000000, 0.000000000000000, 0.125824750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.375760120000000, 0.000000000000000, 0.625824750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.875760120000000, 0.000000000000000, 0.625824750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.375760120000000, 0.000000000000000, 0.374175250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.875760120000000, 0.000000000000000, 0.374175250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.375760120000000, 0.000000000000000, 0.874175250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.875760120000000, 0.000000000000000, 0.874175250000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.798593710000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.906651890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.799766790000000 ]- # 2 (La) - [ 4.733538620000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.067218410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.470661980000000 ]- # 3 (La) - [ 3.551708940000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.986640810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.825567610000000 ]- # 4 (La) - [ 3.551708940000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.986640810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.825567610000000 ]- # 5 (La) - [ 4.733538620000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.067218410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.470661980000000 ]- # 6 (Au) - [ 1.901343160000000, -0.000000000000000, 0.000000000000000 ] - 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