# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bea4a4e0-42ba-4843-871b-f0e995ab7064/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 SrBeF4 / P2_1/c (14) / materials id 9726](https://mdr.nims.go.jp/datasets/c69e4fe5-73d2-48c4-91d7-a4ed0a3749c9) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.366860120000000, 0.000000000000000, -0.009693270000000 ] # a - [ 0.000000000000000, 8.145811240000000, 0.000000000000000 ] # b - [ -5.183355360000000, 0.000000000000000, 6.794858350000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.570933460000000, 0.044714730000000, 0.317338710000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.429066540000000, 0.544714730000000, 0.182661290000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.429066540000000, 0.955285270000000, 0.682661290000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.570933460000000, 0.455285270000000, 0.817338710000000 ] mass: 9.012182 - symbol: F # 5 coordinates: [ 0.787807790000000, 0.913108560000000, 0.821932580000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.212192210000000, 0.413108560000000, 0.678067420000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.212192210000000, 0.086891440000000, 0.178067420000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.787807790000000, 0.586891440000000, 0.321932580000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.588867440000000, 0.624964700000000, 0.904125830000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.411132560000000, 0.124964700000000, 0.595874170000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.411132560000000, 0.375035300000000, 0.095874170000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.588867440000000, 0.875035300000000, 0.404125830000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.236971320000000, 0.818026940000000, 0.528870370000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.763028680000000, 0.318026940000000, 0.971129630000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.763028680000000, 0.181973060000000, 0.471129630000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.236971320000000, 0.681973060000000, 0.028870370000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.293448230000000, 0.960994630000000, 0.800600950000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.706551770000000, 0.460994630000000, 0.699399050000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.706551770000000, 0.039005370000000, 0.199399050000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.293448230000000, 0.539005370000000, 0.300600950000000 ] mass: 18.998403 - symbol: Sr # 21 coordinates: [ 0.976460040000000, 0.693238330000000, 0.671117830000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.023539960000000, 0.193238330000000, 0.828882170000000 ] mass: 87.620000 - symbol: Sr # 23 coordinates: [ 0.023539960000000, 0.306761670000000, 0.328882170000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.976460040000000, 0.806761670000000, 0.171117830000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.186585761663625, 0.000000000000000, 0.142334138255999 ] # a* - [ 0.000000000000000, 0.122762481297075, 0.000000000000000 ] # b* - [ 0.000266175698271, 0.000000000000000, 0.147373150645934 ] # c*unit_cell: lattice: - [ 5.366860120000000, 0.000000000000000, -0.009693270000000 ] # a - [ 0.000000000000000, 8.145811240000000, 0.000000000000000 ] # b - [ -5.183355360000000, 0.000000000000000, 6.794858350000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.570933460000000, 0.044714730000000, 0.317338710000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.429066540000000, 0.544714730000000, 0.182661290000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.429066540000000, 0.955285270000000, 0.682661290000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.570933460000000, 0.455285270000000, 0.817338710000000 ] mass: 9.012182 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.787807790000000, 0.913108560000000, 0.821932580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.212192210000000, 0.413108560000000, 0.678067420000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.212192210000000, 0.086891440000000, 0.178067420000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.787807790000000, 0.586891440000000, 0.321932580000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.588867440000000, 0.624964700000000, 0.904125830000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.411132560000000, 0.124964700000000, 0.595874170000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.411132560000000, 0.375035300000000, 0.095874170000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.588867440000000, 0.875035300000000, 0.404125830000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.236971320000000, 0.818026940000000, 0.528870370000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.763028680000000, 0.318026940000000, 0.971129630000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.763028680000000, 0.181973060000000, 0.471129630000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.236971320000000, 0.681973060000000, 0.028870370000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.293448230000000, 0.960994630000000, 0.800600950000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.706551770000000, 0.460994630000000, 0.699399050000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.706551770000000, 0.039005370000000, 0.199399050000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.293448230000000, 0.539005370000000, 0.300600950000000 ] mass: 18.998403 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.976460040000000, 0.693238330000000, 0.671117830000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.023539960000000, 0.193238330000000, 0.828882170000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.023539960000000, 0.306761670000000, 0.328882170000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.976460040000000, 0.806761670000000, 0.171117830000000 ] mass: 87.620000 reduced_to: 24supercell: lattice: - [ 10.733720240000000, 0.000000000000000, -0.019386540000000 ] # a - [ 0.000000000000000, 16.291622480000001, 0.000000000000000 ] # b - [ -5.183355360000000, 0.000000000000000, 6.794858350000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.285466730000000, 0.022357365000000, 0.317338710000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.785466730000000, 0.022357365000000, 0.317338710000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.285466730000000, 0.522357365000000, 0.317338710000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.785466730000000, 0.522357365000000, 0.317338710000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.214533270000000, 0.272357365000000, 0.182661290000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.714533270000000, 0.272357365000000, 0.182661290000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.214533270000000, 0.772357365000000, 0.182661290000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.714533270000000, 0.772357365000000, 0.182661290000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 9 coordinates: [ 0.214533270000000, 0.477642635000000, 0.682661290000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.714533270000000, 0.477642635000000, 0.682661290000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.214533270000000, 0.977642635000000, 0.682661290000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.714533270000000, 0.977642635000000, 0.682661290000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.285466730000000, 0.227642635000000, 0.817338710000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.785466730000000, 0.227642635000000, 0.817338710000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.285466730000000, 0.727642635000000, 0.817338710000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 16 coordinates: [ 0.785466730000000, 0.727642635000000, 0.817338710000000 ] mass: 9.012182 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.393903895000000, 0.456554280000000, 0.821932580000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.893903895000000, 0.456554280000000, 0.821932580000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.393903895000000, 0.956554280000000, 0.821932580000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.893903895000000, 0.956554280000000, 0.821932580000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.106096105000000, 0.206554280000000, 0.678067420000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.606096105000000, 0.206554280000000, 0.678067420000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.106096105000000, 0.706554280000000, 0.678067420000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.606096105000000, 0.706554280000000, 0.678067420000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.106096105000000, 0.043445720000000, 0.178067420000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.606096105000000, 0.043445720000000, 0.178067420000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.106096105000000, 0.543445720000000, 0.178067420000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.606096105000000, 0.543445720000000, 0.178067420000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.393903895000000, 0.293445720000000, 0.321932580000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.893903895000000, 0.293445720000000, 0.321932580000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.393903895000000, 0.793445720000000, 0.321932580000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.893903895000000, 0.793445720000000, 0.321932580000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.294433720000000, 0.312482350000000, 0.904125830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.794433720000000, 0.312482350000000, 0.904125830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.294433720000000, 0.812482350000000, 0.904125830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.794433720000000, 0.812482350000000, 0.904125830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.205566280000000, 0.062482350000000, 0.595874170000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.705566280000000, 0.062482350000000, 0.595874170000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.205566280000000, 0.562482350000000, 0.595874170000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.705566280000000, 0.562482350000000, 0.595874170000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.205566280000000, 0.187517650000000, 0.095874170000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.705566280000000, 0.187517650000000, 0.095874170000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.205566280000000, 0.687517650000000, 0.095874170000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.705566280000000, 0.687517650000000, 0.095874170000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.294433720000000, 0.437517650000000, 0.404125830000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.794433720000000, 0.437517650000000, 0.404125830000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.294433720000000, 0.937517650000000, 0.404125830000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.794433720000000, 0.937517650000000, 0.404125830000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.118485660000000, 0.409013470000000, 0.528870370000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.618485660000000, 0.409013470000000, 0.528870370000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.118485660000000, 0.909013470000000, 0.528870370000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.618485660000000, 0.909013470000000, 0.528870370000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.381514340000000, 0.159013470000000, 0.971129630000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.881514340000000, 0.159013470000000, 0.971129630000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.381514340000000, 0.659013470000000, 0.971129630000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.881514340000000, 0.659013470000000, 0.971129630000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.381514340000000, 0.090986530000000, 0.471129630000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.881514340000000, 0.090986530000000, 0.471129630000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.381514340000000, 0.590986530000000, 0.471129630000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.881514340000000, 0.590986530000000, 0.471129630000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.118485660000000, 0.340986530000000, 0.028870370000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.618485660000000, 0.340986530000000, 0.028870370000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.118485660000000, 0.840986530000000, 0.028870370000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.618485660000000, 0.840986530000000, 0.028870370000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.146724115000000, 0.480497315000000, 0.800600950000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.646724115000000, 0.480497315000000, 0.800600950000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.146724115000000, 0.980497315000000, 0.800600950000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.646724115000000, 0.980497315000000, 0.800600950000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.353275885000000, 0.230497315000000, 0.699399050000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.853275885000000, 0.230497315000000, 0.699399050000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.353275885000000, 0.730497315000000, 0.699399050000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.853275885000000, 0.730497315000000, 0.699399050000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.353275885000000, 0.019502685000000, 0.199399050000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.853275885000000, 0.019502685000000, 0.199399050000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.353275885000000, 0.519502685000000, 0.199399050000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.853275885000000, 0.519502685000000, 0.199399050000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.146724115000000, 0.269502685000000, 0.300600950000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.646724115000000, 0.269502685000000, 0.300600950000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.146724115000000, 0.769502685000000, 0.300600950000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.646724115000000, 0.769502685000000, 0.300600950000000 ] mass: 18.998403 reduced_to: 77 - symbol: Sr # 81 coordinates: [ 0.488230020000000, 0.346619165000000, 0.671117830000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.988230020000000, 0.346619165000000, 0.671117830000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.488230020000000, 0.846619165000000, 0.671117830000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.988230020000000, 0.846619165000000, 0.671117830000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.011769980000000, 0.096619165000000, 0.828882170000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.511769980000000, 0.096619165000000, 0.828882170000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.011769980000000, 0.596619165000000, 0.828882170000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.511769980000000, 0.596619165000000, 0.828882170000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.011769980000000, 0.153380835000000, 0.328882170000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.511769980000000, 0.153380835000000, 0.328882170000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.011769980000000, 0.653380835000000, 0.328882170000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.511769980000000, 0.653380835000000, 0.328882170000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.488230020000000, 0.403380835000000, 0.171117830000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 94 coordinates: [ 0.988230020000000, 0.403380835000000, 0.171117830000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 95 coordinates: [ 0.488230020000000, 0.903380835000000, 0.171117830000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 96 coordinates: [ 0.988230020000000, 0.903380835000000, 0.171117830000000 ] mass: 87.620000 reduced_to: 93born_effective_charge:- # 1 (Be) - [ 1.849933070000000, 0.089314760000000, 0.016792550000000 ] - [ 0.089136990000000, 1.787683920000000, -0.005203820000000 ] - [ 0.043925740000000, -0.010639980000000, 1.685185600000000 ]- # 2 (Be) - [ 1.849933070000000, -0.089314760000000, 0.016792550000000 ] - [ -0.089136990000000, 1.787683920000000, 0.005203820000000 ] - [ 0.043925740000000, 0.010639980000000, 1.685185600000001 ]- # 3 (Be) - [ 1.849933070000000, 0.089314760000000, 0.016792550000000 ] - [ 0.089136990000000, 1.787683920000000, -0.005203820000000 ] - [ 0.043925740000000, -0.010639980000000, 1.685185600000001 ]- # 4 (Be) - [ 1.849933070000000, -0.089314760000000, 0.016792550000000 ] - [ -0.089136990000000, 1.787683920000000, 0.005203820000000 ] - [ 0.043925740000000, 0.010639980000000, 1.685185600000001 ]- # 5 (F) - [ -1.119903200000000, 0.026816280000000, -0.110335730000000 ] - [ 0.014952820000000, -1.014352060000000, 0.082791580000000 ] - [ -0.118009640000000, 0.088750510000000, -1.066256620000000 ]- # 6 (F) - [ -1.119903200000000, -0.026816280000000, -0.110335730000000 ] - [ -0.014952820000000, -1.014352060000000, -0.082791580000000 ] - [ -0.118009640000000, -0.088750510000000, -1.066256620000000 ]- # 7 (F) - [ -1.119903200000000, 0.026816280000000, -0.110335730000000 ] - [ 0.014952820000000, -1.014352060000000, 0.082791580000000 ] - [ -0.118009640000000, 0.088750510000000, -1.066256620000000 ]- # 8 (F) - [ -1.119903200000000, -0.026816280000000, -0.110335730000000 ] - [ -0.014952820000000, -1.014352060000000, -0.082791580000000 ] - [ -0.118009640000000, -0.088750510000000, -1.066256620000000 ]- # 9 (F) - [ -0.915086310000000, 0.066749000000000, -0.116112810000000 ] - [ 0.065580800000000, -1.225471740000000, -0.255265850000000 ] - [ -0.116729900000000, -0.253884580000000, -1.040404840000000 ]- # 10 (F) - [ -0.915086310000000, -0.066749000000000, -0.116112810000000 ] - [ -0.065580800000000, -1.225471740000000, 0.255265850000000 ] - [ -0.116729900000000, 0.253884580000000, -1.040404840000000 ]- # 11 (F) - [ -0.915086310000000, 0.066749000000000, -0.116112810000000 ] - [ 0.065580800000000, -1.225471740000000, -0.255265850000000 ] - [ -0.116729900000000, -0.253884580000000, -1.040404840000000 ]- # 12 (F) - [ -0.915086310000000, -0.066749000000000, -0.116112810000000 ] - [ -0.065580800000000, -1.225471740000000, 0.255265850000000 ] - [ -0.116729900000000, 0.253884580000000, -1.040404840000000 ]- # 13 (F) - [ -0.948153790000000, -0.135843710000000, 0.093962470000000 ] - [ -0.139413400000000, -0.977421440000000, -0.194141820000000 ] - [ 0.081410090000000, -0.179756520000000, -1.247041190000000 ]- # 14 (F) - [ -0.948153790000000, 0.135843710000000, 0.093962470000000 ] - [ 0.139413400000000, -0.977421440000000, 0.194141820000000 ] - [ 0.081410090000000, 0.179756520000000, -1.247041190000000 ]- # 15 (F) - [ -0.948153790000000, -0.135843710000000, 0.093962470000000 ] - [ -0.139413400000000, -0.977421440000000, -0.194141820000000 ] - [ 0.081410090000000, -0.179756520000000, -1.247041190000000 ]- # 16 (F) - [ -0.948153790000000, 0.135843710000000, 0.093962470000000 ] - [ 0.139413400000000, -0.977421440000000, 0.194141820000000 ] - [ 0.081410090000000, 0.179756520000000, -1.247041190000000 ]- # 17 (F) - [ -1.241764300000000, 0.098173410000000, 0.153971520000000 ] - [ 0.086684280000000, -1.079284210000000, -0.083501070000000 ] - [ 0.156179290000000, -0.085884100000000, -0.868649250000000 ]- # 18 (F) - [ -1.241764300000000, -0.098173410000000, 0.153971520000000 ] - [ -0.086684280000000, -1.079284210000000, 0.083501070000000 ] - [ 0.156179290000000, 0.085884100000000, -0.868649250000000 ]- # 19 (F) - [ -1.241764300000000, 0.098173410000000, 0.153971520000000 ] - [ 0.086684280000000, -1.079284210000000, -0.083501070000000 ] - [ 0.156179290000000, -0.085884100000000, -0.868649250000000 ]- # 20 (F) - [ -1.241764300000000, -0.098173410000000, 0.153971520000000 ] - [ -0.086684280000000, -1.079284210000000, 0.083501070000000 ] - [ 0.156179290000000, 0.085884100000000, -0.868649250000000 ]- # 21 (Sr) - [ 2.374974530000000, 0.027399940000000, -0.038277980000000 ] - [ 0.041781970000000, 2.508845540000000, -0.093795840000000 ] - [ -0.046775560000000, -0.125021060000000, 2.537166290000000 ]- # 22 (Sr) - [ 2.374974530000000, -0.027399940000000, -0.038277980000000 ] - [ -0.041781970000000, 2.508845540000000, 0.093795840000000 ] - [ -0.046775560000000, 0.125021060000000, 2.537166290000000 ]- # 23 (Sr) - [ 2.374974530000000, 0.027399940000000, -0.038277980000000 ] - [ 0.041781970000000, 2.508845540000000, -0.093795840000000 ] - [ -0.046775560000000, -0.125021060000000, 2.537166290000000 ]- # 24 (Sr) - [ 2.374974530000000, -0.027399940000000, -0.038277980000000 ] - [ -0.041781970000000, 2.508845540000000, 0.093795840000000 ] - [ -0.046775560000000, 0.125021060000000, 2.537166290000000 ]dielectric_constant: - [ 2.177799280000000, 0.000000000000000, -0.005030160000000 ] - [ 0.000000000000000, 2.206009060000000, 0.000000000000000 ] - [ -0.005030190000000, 0.000000000000000, 2.193936700000000 ]displacements:- atom: 1 displacement: [ 0.0099999836894348, 0.0000000000000000, -0.0000180613132688 ] forces: - [ -0.1843915200000000, -0.0197204300000000, -0.0005185800000000 ] - [ 0.0055862700000000, 0.0002518000000000, 0.0008217700000000 ] - [ 0.0001360800000000, 0.0002813400000000, 0.0004250500000000 ] - [ 0.0004201100000000, 0.0002235500000000, 0.0004498500000000 ] - [ -0.0020193100000000, 0.0002823800000000, -0.0004726600000000 ] - [ 0.0012002700000000, 0.0000721300000000, -0.0005267500000000 ] - [ -0.0020220500000000, 0.0007681300000000, -0.0002654400000000 ] - 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