# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3862d6d1-455e-4257-99c7-d7d9cde81fae/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 LiLa4CuO8 / Cmmm (65) / materials id 21496](https://mdr.nims.go.jp/datasets/7f210d40-af4b-4306-a145-a325165ffd78) ## 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: - [ 2.613624100000000, -6.530149165000000, 0.000000000000000 ] # a - [ 2.613624100000000, 6.530149165000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.220019320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: O # 2 coordinates: [ 0.243728520000000, 0.243728520000000, 0.245643960000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.184961710000000, 0.815038290000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.815038290000000, 0.184961710000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.321614710000000, 0.678385290000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.678385290000000, 0.321614710000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.756271480000000, 0.756271480000000, 0.754356040000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.756271480000000, 0.756271480000000, 0.245643960000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.243728520000000, 0.243728520000000, 0.754356040000000 ] mass: 15.999400 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: La # 11 coordinates: [ 0.860955020000000, 0.139044980000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 12 coordinates: [ 0.139044980000000, 0.860955020000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 13 coordinates: [ 0.362473780000000, 0.637526220000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.637526220000000, 0.362473780000000, 0.000000000000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.191305245463569, -0.076567929363678, 0.000000000000000 ] # a* - [ 0.191305245463569, 0.076567929363678, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.191570172196221 ] # c*unit_cell: lattice: - [ 5.227248200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.060298330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.220019320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.243728520000000, 0.000000000000000, 0.245643960000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.315038290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.184961710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.178385290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.321614710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.756271480000000, 0.000000000000000, 0.754356040000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.756271480000000, 0.000000000000000, 0.245643960000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.243728520000000, 0.000000000000000, 0.754356040000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.743728520000000, 0.500000000000000, 0.245643960000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.815038290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.684961710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.678385290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.821614710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.256271480000000, 0.500000000000000, 0.754356040000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.256271480000000, 0.500000000000000, 0.245643960000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.743728520000000, 0.500000000000000, 0.754356040000000 ] mass: 15.999400 reduced_to: 10 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: La # 21 coordinates: [ 0.000000000000000, 0.139044980000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.500000000000000, 0.360955020000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 23 coordinates: [ 0.500000000000000, 0.137526220000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 23 - symbol: La # 24 coordinates: [ 0.000000000000000, 0.362473780000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 24 - symbol: La # 25 coordinates: [ 0.500000000000000, 0.639044980000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 26 coordinates: [ 0.000000000000000, 0.860955020000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 27 coordinates: [ 0.000000000000000, 0.637526220000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 23 - symbol: La # 28 coordinates: [ 0.500000000000000, 0.862473780000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 24supercell: lattice: - [ 10.454496400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.060298330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.440038639999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.121864260000000, 0.000000000000000, 0.122821980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.621864260000000, 0.000000000000000, 0.122821980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.121864260000000, 0.000000000000000, 0.622821980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.621864260000000, 0.000000000000000, 0.622821980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.315038290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.315038290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.250000000000000, 0.315038290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.750000000000000, 0.315038290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.184961710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.184961710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.184961710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.184961710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.250000000000000, 0.178385290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.750000000000000, 0.178385290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.250000000000000, 0.178385290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.750000000000000, 0.178385290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.321614710000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.321614710000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.321614710000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.321614710000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.378135740000000, 0.000000000000000, 0.377178020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.878135740000000, 0.000000000000000, 0.377178020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.378135740000000, 0.000000000000000, 0.877178020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.878135740000000, 0.000000000000000, 0.877178020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.378135740000000, 0.000000000000000, 0.122821980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.878135740000000, 0.000000000000000, 0.122821980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.378135740000000, 0.000000000000000, 0.622821980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.878135740000000, 0.000000000000000, 0.622821980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.121864260000000, 0.000000000000000, 0.377178020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.621864260000000, 0.000000000000000, 0.377178020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.121864260000000, 0.000000000000000, 0.877178020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.621864260000000, 0.000000000000000, 0.877178020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.371864260000000, 0.500000000000000, 0.122821980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.871864260000000, 0.500000000000000, 0.122821980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.371864260000000, 0.500000000000000, 0.622821980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.871864260000000, 0.500000000000000, 0.622821980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.815038290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.815038290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.815038290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.815038290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.684961710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.684961710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.684961710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.684961710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.678385290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.678385290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.678385290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.678385290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.821614710000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.821614710000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.821614710000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.821614710000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.128135740000000, 0.500000000000000, 0.377178020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.628135740000000, 0.500000000000000, 0.377178020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.128135740000000, 0.500000000000000, 0.877178020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.628135740000000, 0.500000000000000, 0.877178020000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 65 coordinates: [ 0.128135740000000, 0.500000000000000, 0.122821980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.628135740000000, 0.500000000000000, 0.122821980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.128135740000000, 0.500000000000000, 0.622821980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.628135740000000, 0.500000000000000, 0.622821980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.371864260000000, 0.500000000000000, 0.377178020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.871864260000000, 0.500000000000000, 0.377178020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.371864260000000, 0.500000000000000, 0.877178020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 72 coordinates: [ 0.871864260000000, 0.500000000000000, 0.877178020000000 ] mass: 15.999400 reduced_to: 37 - symbol: Cu # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: La # 81 coordinates: [ 0.000000000000000, 0.139044980000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 82 coordinates: [ 0.500000000000000, 0.139044980000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 83 coordinates: [ 0.000000000000000, 0.139044980000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 84 coordinates: [ 0.500000000000000, 0.139044980000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 85 coordinates: [ 0.250000000000000, 0.360955020000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 86 coordinates: [ 0.750000000000000, 0.360955020000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 87 coordinates: [ 0.250000000000000, 0.360955020000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 88 coordinates: [ 0.750000000000000, 0.360955020000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 89 coordinates: [ 0.250000000000000, 0.137526220000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 90 coordinates: [ 0.750000000000000, 0.137526220000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 91 coordinates: [ 0.250000000000000, 0.137526220000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 92 coordinates: [ 0.750000000000000, 0.137526220000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 93 coordinates: [ 0.000000000000000, 0.362473780000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 93 - symbol: La # 94 coordinates: [ 0.500000000000000, 0.362473780000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 93 - symbol: La # 95 coordinates: [ 0.000000000000000, 0.362473780000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 93 - symbol: La # 96 coordinates: [ 0.500000000000000, 0.362473780000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 93 - symbol: La # 97 coordinates: [ 0.250000000000000, 0.639044980000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 98 coordinates: [ 0.750000000000000, 0.639044980000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 99 coordinates: [ 0.250000000000000, 0.639044980000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 100 coordinates: [ 0.750000000000000, 0.639044980000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 81 - symbol: La # 101 coordinates: [ 0.000000000000000, 0.860955020000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 102 coordinates: [ 0.500000000000000, 0.860955020000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 103 coordinates: [ 0.000000000000000, 0.860955020000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 104 coordinates: [ 0.500000000000000, 0.860955020000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 105 coordinates: [ 0.000000000000000, 0.637526220000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 106 coordinates: [ 0.500000000000000, 0.637526220000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 107 coordinates: [ 0.000000000000000, 0.637526220000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 108 coordinates: [ 0.500000000000000, 0.637526220000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 89 - symbol: La # 109 coordinates: [ 0.250000000000000, 0.862473780000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 93 - symbol: La # 110 coordinates: [ 0.750000000000000, 0.862473780000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 93 - symbol: La # 111 coordinates: [ 0.250000000000000, 0.862473780000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 93 - symbol: La # 112 coordinates: [ 0.750000000000000, 0.862473780000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.684140760000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.963572310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.686815900000000 ]- # 2 (O) - [ -2.032014130000000, -0.000000000000000, -0.134466320000000 ] - [ -0.000000000000000, -2.303430470000000, 0.000000000000000 ] - [ -0.169786240000000, 0.000000000000000, -2.027322270000000 ]- # 3 (O) - [ -2.384008250000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.192570720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.459974240000000 ]- # 4 (O) - [ -2.384008250000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.192570720000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.459974240000000 ]- # 5 (O) - [ -2.706413220000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.779898390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.674296430000000 ]- # 6 (O) - [ -2.706413220000000, -0.000000000000000, 0.000000000000000 ] - 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