# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f9fb599-77cd-4fae-b198-096971ed8b70/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 Cs2BeF4 / Pnma (62) / materials id 5013](https://mdr.nims.go.jp/datasets/7ad1791f-ed24-465d-af20-6e55575b2275) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.084166520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.091520150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.637401900000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.757537570000000, 0.750000000000000, 0.416802930000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.742462430000000, 0.250000000000000, 0.916802930000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.257537570000000, 0.750000000000000, 0.083197070000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.242462430000000, 0.250000000000000, 0.583197070000000 ] mass: 9.012182 - symbol: F # 5 coordinates: [ 0.550049870000000, 0.250000000000000, 0.908971340000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.449950130000000, 0.750000000000000, 0.091028660000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.949950130000000, 0.750000000000000, 0.408971340000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.050049870000000, 0.250000000000000, 0.591028660000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.194657250000000, 0.750000000000000, 0.943397100000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.694657250000000, 0.750000000000000, 0.556602900000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.805342750000000, 0.250000000000000, 0.056602900000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.305342750000000, 0.250000000000000, 0.443397100000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.312323120000000, 0.459974260000000, 0.649445460000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.687676880000000, 0.959974260000000, 0.350554540000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.187676880000000, 0.959974260000000, 0.149445460000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.812323120000000, 0.459974260000000, 0.850554540000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.312323120000000, 0.040025740000000, 0.649445460000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.687676880000000, 0.540025740000000, 0.350554540000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.187676880000000, 0.540025740000000, 0.149445460000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.812323120000000, 0.040025740000000, 0.850554540000000 ] mass: 18.998403 - symbol: Cs # 21 coordinates: [ 0.514629900000000, 0.750000000000000, 0.812017700000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.485370100000000, 0.250000000000000, 0.187982300000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.985370100000000, 0.250000000000000, 0.312017700000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.014629900000000, 0.750000000000000, 0.687982300000000 ] mass: 132.905452 - symbol: Cs # 25 coordinates: [ 0.662329080000000, 0.250000000000000, 0.594913780000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.337670920000000, 0.750000000000000, 0.405086220000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.837670920000000, 0.750000000000000, 0.094913780000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.162329080000000, 0.250000000000000, 0.905086220000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.123698590018653, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.164162635167512, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094007917478421 ] # c*unit_cell: lattice: - [ 8.084166520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.091520150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.637401900000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.757537570000000, 0.750000000000000, 0.416802930000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.742462430000000, 0.250000000000000, 0.916802930000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.257537570000000, 0.750000000000000, 0.083197070000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.242462430000000, 0.250000000000000, 0.583197070000000 ] mass: 9.012182 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.550049870000000, 0.250000000000000, 0.908971340000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.449950130000000, 0.750000000000000, 0.091028660000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.949950130000000, 0.750000000000000, 0.408971340000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.050049870000000, 0.250000000000000, 0.591028660000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.194657250000000, 0.750000000000000, 0.943397100000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.694657250000000, 0.750000000000000, 0.556602900000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.805342750000000, 0.250000000000000, 0.056602900000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.305342750000000, 0.250000000000000, 0.443397100000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.312323120000000, 0.459974260000000, 0.649445460000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.687676880000000, 0.959974260000000, 0.350554540000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.187676880000000, 0.959974260000000, 0.149445460000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.812323120000000, 0.459974260000000, 0.850554540000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.312323120000000, 0.040025740000000, 0.649445460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.687676880000000, 0.540025740000000, 0.350554540000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.187676880000000, 0.540025740000000, 0.149445460000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.812323120000000, 0.040025740000000, 0.850554540000000 ] mass: 18.998403 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.514629900000000, 0.750000000000000, 0.812017700000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.485370100000000, 0.250000000000000, 0.187982300000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.985370100000000, 0.250000000000000, 0.312017700000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.014629900000000, 0.750000000000000, 0.687982300000000 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.662329080000000, 0.250000000000000, 0.594913780000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.337670920000000, 0.750000000000000, 0.405086220000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.837670920000000, 0.750000000000000, 0.094913780000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.162329080000000, 0.250000000000000, 0.905086220000000 ] mass: 132.905452 reduced_to: 28supercell: lattice: - [ 16.168333040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.183040300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.637401900000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.378768785000000, 0.375000000000000, 0.416802930000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.878768785000000, 0.375000000000000, 0.416802930000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.378768785000000, 0.875000000000000, 0.416802930000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.878768785000000, 0.875000000000000, 0.416802930000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.371231215000000, 0.125000000000000, 0.916802930000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.871231215000000, 0.125000000000000, 0.916802930000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.371231215000000, 0.625000000000000, 0.916802930000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.871231215000000, 0.625000000000000, 0.916802930000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 9 coordinates: [ 0.128768785000000, 0.375000000000000, 0.083197070000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.628768785000000, 0.375000000000000, 0.083197070000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.128768785000000, 0.875000000000000, 0.083197070000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.628768785000000, 0.875000000000000, 0.083197070000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.121231215000000, 0.125000000000000, 0.583197070000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.621231215000000, 0.125000000000000, 0.583197070000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.121231215000000, 0.625000000000000, 0.583197070000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 16 coordinates: [ 0.621231215000000, 0.625000000000000, 0.583197070000000 ] mass: 9.012182 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.275024935000000, 0.125000000000000, 0.908971340000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.775024935000000, 0.125000000000000, 0.908971340000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.275024935000000, 0.625000000000000, 0.908971340000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.775024935000000, 0.625000000000000, 0.908971340000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.224975065000000, 0.375000000000000, 0.091028660000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.724975065000000, 0.375000000000000, 0.091028660000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.224975065000000, 0.875000000000000, 0.091028660000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.724975065000000, 0.875000000000000, 0.091028660000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.474975065000000, 0.375000000000000, 0.408971340000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.974975065000000, 0.375000000000000, 0.408971340000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.474975065000000, 0.875000000000000, 0.408971340000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.974975065000000, 0.875000000000000, 0.408971340000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.025024935000000, 0.125000000000000, 0.591028660000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.525024935000000, 0.125000000000000, 0.591028660000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.025024935000000, 0.625000000000000, 0.591028660000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.525024935000000, 0.625000000000000, 0.591028660000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.097328625000000, 0.375000000000000, 0.943397100000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.597328625000000, 0.375000000000000, 0.943397100000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.097328625000000, 0.875000000000000, 0.943397100000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.597328625000000, 0.875000000000000, 0.943397100000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.347328625000000, 0.375000000000000, 0.556602900000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.847328625000000, 0.375000000000000, 0.556602900000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.347328625000000, 0.875000000000000, 0.556602900000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.847328625000000, 0.875000000000000, 0.556602900000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.402671375000000, 0.125000000000000, 0.056602900000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.902671375000000, 0.125000000000000, 0.056602900000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.402671375000000, 0.625000000000000, 0.056602900000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.902671375000000, 0.625000000000000, 0.056602900000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.152671375000000, 0.125000000000000, 0.443397100000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.652671375000000, 0.125000000000000, 0.443397100000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.152671375000000, 0.625000000000000, 0.443397100000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.652671375000000, 0.625000000000000, 0.443397100000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.156161560000000, 0.229987130000000, 0.649445460000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.656161560000000, 0.229987130000000, 0.649445460000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.156161560000000, 0.729987130000000, 0.649445460000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.656161560000000, 0.729987130000000, 0.649445460000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.343838440000000, 0.479987130000000, 0.350554540000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.843838440000000, 0.479987130000000, 0.350554540000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.343838440000000, 0.979987130000000, 0.350554540000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.843838440000000, 0.979987130000000, 0.350554540000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.093838440000000, 0.479987130000000, 0.149445460000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.593838440000000, 0.479987130000000, 0.149445460000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.093838440000000, 0.979987130000000, 0.149445460000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.593838440000000, 0.979987130000000, 0.149445460000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.406161560000000, 0.229987130000000, 0.850554540000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.906161560000000, 0.229987130000000, 0.850554540000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.406161560000000, 0.729987130000000, 0.850554540000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.906161560000000, 0.729987130000000, 0.850554540000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.156161560000000, 0.020012870000000, 0.649445460000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.656161560000000, 0.020012870000000, 0.649445460000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.156161560000000, 0.520012870000000, 0.649445460000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.656161560000000, 0.520012870000000, 0.649445460000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.343838440000000, 0.270012870000000, 0.350554540000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.843838440000000, 0.270012870000000, 0.350554540000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.343838440000000, 0.770012870000000, 0.350554540000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.843838440000000, 0.770012870000000, 0.350554540000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.093838440000000, 0.270012870000000, 0.149445460000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.593838440000000, 0.270012870000000, 0.149445460000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.093838440000000, 0.770012870000000, 0.149445460000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.593838440000000, 0.770012870000000, 0.149445460000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.406161560000000, 0.020012870000000, 0.850554540000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.906161560000000, 0.020012870000000, 0.850554540000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.406161560000000, 0.520012870000000, 0.850554540000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.906161560000000, 0.520012870000000, 0.850554540000000 ] mass: 18.998403 reduced_to: 77 - symbol: Cs # 81 coordinates: [ 0.257314950000000, 0.375000000000000, 0.812017700000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.757314950000000, 0.375000000000000, 0.812017700000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.257314950000000, 0.875000000000000, 0.812017700000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.757314950000000, 0.875000000000000, 0.812017700000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.242685050000000, 0.125000000000000, 0.187982300000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.742685050000000, 0.125000000000000, 0.187982300000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.242685050000000, 0.625000000000000, 0.187982300000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.742685050000000, 0.625000000000000, 0.187982300000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.492685050000000, 0.125000000000000, 0.312017700000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.992685050000000, 0.125000000000000, 0.312017700000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.492685050000000, 0.625000000000000, 0.312017700000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.992685050000000, 0.625000000000000, 0.312017700000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.007314950000000, 0.375000000000000, 0.687982300000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.507314950000000, 0.375000000000000, 0.687982300000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.007314950000000, 0.875000000000000, 0.687982300000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.507314950000000, 0.875000000000000, 0.687982300000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.331164540000000, 0.125000000000000, 0.594913780000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.831164540000000, 0.125000000000000, 0.594913780000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.331164540000000, 0.625000000000000, 0.594913780000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.831164540000000, 0.625000000000000, 0.594913780000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.168835460000000, 0.375000000000000, 0.405086220000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.668835460000000, 0.375000000000000, 0.405086220000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.168835460000000, 0.875000000000000, 0.405086220000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.668835460000000, 0.875000000000000, 0.405086220000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.418835460000000, 0.375000000000000, 0.094913780000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.918835460000000, 0.375000000000000, 0.094913780000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.418835460000000, 0.875000000000000, 0.094913780000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.918835460000000, 0.875000000000000, 0.094913780000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.081164540000000, 0.125000000000000, 0.905086220000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.581164540000000, 0.125000000000000, 0.905086220000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.081164540000000, 0.625000000000000, 0.905086220000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.581164540000000, 0.625000000000000, 0.905086220000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (Be) - [ 1.756870140000000, 0.000000000000000, -0.020047930000000 ] - [ 0.000000000000000, 1.774546020000000, 0.000000000000000 ] - [ -0.021820820000000, 0.000000000000000, 1.772730750000000 ]- # 2 (Be) - [ 1.756870140000000, 0.000000000000000, 0.020047930000000 ] - [ 0.000000000000000, 1.774546020000000, 0.000000000000000 ] - [ 0.021820820000000, 0.000000000000000, 1.772730750000000 ]- # 3 (Be) - [ 1.756870140000000, 0.000000000000000, 0.020047930000000 ] - [ 0.000000000000000, 1.774546020000000, 0.000000000000000 ] - [ 0.021820820000000, 0.000000000000000, 1.772730750000000 ]- # 4 (Be) - [ 1.756870140000000, 0.000000000000000, -0.020047930000000 ] - [ 0.000000000000000, 1.774546020000000, 0.000000000000000 ] - [ -0.021820820000000, 0.000000000000000, 1.772730750000000 ]- # 5 (F) - [ -1.356546170000000, 0.000000000000000, 0.027583340000000 ] - [ 0.000000000000000, -0.938877430000000, 0.000000000000000 ] - [ 0.025555990000000, 0.000000000000000, -1.006585480000000 ]- # 6 (F) - [ -1.356546170000000, 0.000000000000000, 0.027583340000000 ] - [ 0.000000000000000, -0.938877430000000, 0.000000000000000 ] - [ 0.025555990000000, 0.000000000000000, -1.006585480000000 ]- # 7 (F) - [ -1.356546170000000, 0.000000000000000, -0.027583340000000 ] - [ 0.000000000000000, -0.938877430000000, 0.000000000000000 ] - [ -0.025555990000000, 0.000000000000000, -1.006585480000000 ]- # 8 (F) - [ -1.356546170000000, 0.000000000000000, -0.027583340000000 ] - [ 0.000000000000000, -0.938877430000000, 0.000000000000000 ] - [ -0.025555990000000, 0.000000000000000, -1.006585480000000 ]- # 9 (F) - [ -1.017711880000000, 0.000000000000000, -0.067224870000000 ] - [ 0.000000000000000, -1.027348600000000, 0.000000000000000 ] - 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[ 0.045648560000000, 0.168653090000000, -1.055067480000000 ]- # 20 (F) - [ -1.073164480000000, 0.088822510000000, 0.044564040000000 ] - [ 0.091425630000000, -1.251303680000000, -0.174097520000000 ] - [ 0.045648560000000, -0.168653090000000, -1.055067480000000 ]- # 21 (Cs) - [ 1.405565030000000, 0.000000000000000, -0.003885860000000 ] - [ 0.000000000000000, 1.319058150000000, 0.000000000000000 ] - [ 0.002216560000000, 0.000000000000000, 1.351935840000000 ]- # 22 (Cs) - [ 1.405565030000000, 0.000000000000000, -0.003885860000000 ] - [ 0.000000000000000, 1.319058150000000, 0.000000000000000 ] - [ 0.002216560000000, 0.000000000000000, 1.351935840000000 ]- # 23 (Cs) - [ 1.405565030000000, 0.000000000000000, 0.003885860000000 ] - [ 0.000000000000000, 1.319058150000000, 0.000000000000000 ] - [ -0.002216560000000, 0.000000000000000, 1.351935840000000 ]- # 24 (Cs) - [ 1.405565030000000, 0.000000000000000, 0.003885860000000 ] - [ 0.000000000000000, 1.319058150000000, 0.000000000000000 ] - [ -0.002216560000000, 0.000000000000000, 1.351935840000000 ]- # 25 (Cs) - 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