# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25a99cd4-b05b-4d3e-b35a-9ca1ddd5d900/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 SrLaBr5 / P2_1/m (11) / materials id 756437](https://mdr.nims.go.jp/datasets/79ce782b-b27c-4244-b09a-f7ef0a367e53)

## 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/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   2,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.946754460000000,     0.000000000000000,     0.194904630000000 ] # a  - [     0.000000000000000,     4.403164340000000,     0.000000000000000 ] # b  - [    -0.326137300000000,     0.000000000000000,    13.574717010000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.935416820000000,  0.250000000000000,  0.853907060000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.064583180000000,  0.750000000000000,  0.146092940000000 ]    mass: 87.620000  - symbol: La # 3    coordinates: [  0.574410130000000,  0.750000000000000,  0.653435910000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.425589870000000,  0.250000000000000,  0.346564090000000 ]    mass: 138.905470  - symbol: Br # 5    coordinates: [  0.941171060000000,  0.750000000000000,  0.676538710000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.840209650000000,  0.250000000000000,  0.071605220000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.688949880000000,  0.250000000000000,  0.516292790000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.643068100000000,  0.750000000000000,  0.864368320000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.647734410000000,  0.750000000000000,  0.288082400000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.352265590000000,  0.250000000000000,  0.711917600000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.356931900000000,  0.250000000000000,  0.135631680000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.311050120000000,  0.750000000000000,  0.483707210000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.159790350000000,  0.750000000000000,  0.928394780000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.058828940000000,  0.250000000000000,  0.323461290000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.125763429424117,     0.000000000000000,     0.003021510156043 ] # a*  - [     0.000000000000000,     0.227109397420311,     0.000000000000000 ] # b*  - [    -0.001805700602184,     0.000000000000000,     0.073622978139785 ] # c*unit_cell:  lattice:  - [     7.946754460000000,     0.000000000000000,     0.194904630000000 ] # a  - [     0.000000000000000,     4.403164340000000,     0.000000000000000 ] # b  - [    -0.326137300000000,     0.000000000000000,    13.574717010000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.935416820000000,  0.250000000000000,  0.853907060000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.064583180000000,  0.750000000000000,  0.146092940000000 ]    mass: 87.620000    reduced_to: 2  - symbol: La # 3    coordinates: [  0.574410130000000,  0.750000000000000,  0.653435910000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.425589870000000,  0.250000000000000,  0.346564090000000 ]    mass: 138.905470    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.941171060000000,  0.750000000000000,  0.676538710000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.840209650000000,  0.250000000000000,  0.071605220000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.688949880000000,  0.250000000000000,  0.516292790000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.643068100000000,  0.750000000000000,  0.864368320000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.647734410000000,  0.750000000000000,  0.288082400000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.352265590000000,  0.250000000000000,  0.711917600000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.356931900000000,  0.250000000000000,  0.135631680000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.311050120000000,  0.750000000000000,  0.483707210000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.159790350000000,  0.750000000000000,  0.928394780000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.058828940000000,  0.250000000000000,  0.323461290000000 ]    mass: 79.904000    reduced_to: 14supercell:  lattice:  - [    15.893508920000000,     0.000000000000000,     0.389809260000000 ] # a  - [     0.000000000000000,    17.612657360000000,     0.000000000000000 ] # b  - [    -0.326137300000000,     0.000000000000000,    13.574717010000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.467708410000000,  0.062500000000000,  0.853907060000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.967708410000000,  0.062500000000000,  0.853907060000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.467708410000000,  0.312500000000000,  0.853907060000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.967708410000000,  0.312500000000000,  0.853907060000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.467708410000000,  0.562500000000000,  0.853907060000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.967708410000000,  0.562500000000000,  0.853907060000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 7    coordinates: [  0.467708410000000,  0.812500000000000,  0.853907060000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.967708410000000,  0.812500000000000,  0.853907060000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 9    coordinates: [  0.032291590000000,  0.187500000000000,  0.146092940000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.532291590000000,  0.187500000000000,  0.146092940000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 11    coordinates: [  0.032291590000000,  0.437500000000000,  0.146092940000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 12    coordinates: [  0.532291590000000,  0.437500000000000,  0.146092940000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 13    coordinates: [  0.032291590000000,  0.687500000000000,  0.146092940000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 14    coordinates: [  0.532291590000000,  0.687500000000000,  0.146092940000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 15    coordinates: [  0.032291590000000,  0.937500000000000,  0.146092940000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 16    coordinates: [  0.532291590000000,  0.937500000000000,  0.146092940000000 ]    mass: 87.620000    reduced_to: 9  - symbol: La # 17    coordinates: [  0.287205065000000,  0.187500000000000,  0.653435910000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.787205065000000,  0.187500000000000,  0.653435910000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 19    coordinates: [  0.287205065000000,  0.437500000000000,  0.653435910000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 20    coordinates: [  0.787205065000000,  0.437500000000000,  0.653435910000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 21    coordinates: [  0.287205065000000,  0.687500000000000,  0.653435910000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 22    coordinates: [  0.787205065000000,  0.687500000000000,  0.653435910000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 23    coordinates: [  0.287205065000000,  0.937500000000000,  0.653435910000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 24    coordinates: [  0.787205065000000,  0.937500000000000,  0.653435910000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 25    coordinates: [  0.212794935000000,  0.062500000000000,  0.346564090000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 26    coordinates: [  0.712794935000000,  0.062500000000000,  0.346564090000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 27    coordinates: [  0.212794935000000,  0.312500000000000,  0.346564090000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 28    coordinates: [  0.712794935000000,  0.312500000000000,  0.346564090000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 29    coordinates: [  0.212794935000000,  0.562500000000000,  0.346564090000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 30    coordinates: [  0.712794935000000,  0.562500000000000,  0.346564090000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 31    coordinates: [  0.212794935000000,  0.812500000000000,  0.346564090000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 32    coordinates: [  0.712794935000000,  0.812500000000000,  0.346564090000000 ]    mass: 138.905470    reduced_to: 25  - symbol: Br # 33    coordinates: [  0.470585530000000,  0.187500000000000,  0.676538710000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.970585530000000,  0.187500000000000,  0.676538710000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.470585530000000,  0.437500000000000,  0.676538710000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.970585530000000,  0.437500000000000,  0.676538710000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.470585530000000,  0.687500000000000,  0.676538710000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 38    coordinates: [  0.970585530000000,  0.687500000000000,  0.676538710000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 39    coordinates: [  0.470585530000000,  0.937500000000000,  0.676538710000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 40    coordinates: [  0.970585530000000,  0.937500000000000,  0.676538710000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 41    coordinates: [  0.420104825000000,  0.062500000000000,  0.071605220000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.920104825000000,  0.062500000000000,  0.071605220000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.420104825000000,  0.312500000000000,  0.071605220000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 44    coordinates: [  0.920104825000000,  0.312500000000000,  0.071605220000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 45    coordinates: [  0.420104825000000,  0.562500000000000,  0.071605220000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 46    coordinates: [  0.920104825000000,  0.562500000000000,  0.071605220000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 47    coordinates: [  0.420104825000000,  0.812500000000000,  0.071605220000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 48    coordinates: [  0.920104825000000,  0.812500000000000,  0.071605220000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 49    coordinates: [  0.344474940000000,  0.062500000000000,  0.516292790000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.844474940000000,  0.062500000000000,  0.516292790000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.344474940000000,  0.312500000000000,  0.516292790000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.844474940000000,  0.312500000000000,  0.516292790000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.344474940000000,  0.562500000000000,  0.516292790000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.844474940000000,  0.562500000000000,  0.516292790000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.344474940000000,  0.812500000000000,  0.516292790000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.844474940000000,  0.812500000000000,  0.516292790000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 57    coordinates: [  0.321534050000000,  0.187500000000000,  0.864368320000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 58    coordinates: [  0.821534050000000,  0.187500000000000,  0.864368320000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 59    coordinates: [  0.321534050000000,  0.437500000000000,  0.864368320000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 60    coordinates: [  0.821534050000000,  0.437500000000000,  0.864368320000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 61    coordinates: [  0.321534050000000,  0.687500000000000,  0.864368320000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 62    coordinates: [  0.821534050000000,  0.687500000000000,  0.864368320000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 63    coordinates: [  0.321534050000000,  0.937500000000000,  0.864368320000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 64    coordinates: [  0.821534050000000,  0.937500000000000,  0.864368320000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 65    coordinates: [  0.323867205000000,  0.187500000000000,  0.288082400000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 66    coordinates: [  0.823867205000000,  0.187500000000000,  0.288082400000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 67    coordinates: [  0.323867205000000,  0.437500000000000,  0.288082400000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 68    coordinates: [  0.823867205000000,  0.437500000000000,  0.288082400000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 69    coordinates: [  0.323867205000000,  0.687500000000000,  0.288082400000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 70    coordinates: [  0.823867205000000,  0.687500000000000,  0.288082400000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 71    coordinates: [  0.323867205000000,  0.937500000000000,  0.288082400000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 72    coordinates: [  0.823867205000000,  0.937500000000000,  0.288082400000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 73    coordinates: [  0.176132795000000,  0.062500000000000,  0.711917600000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.676132795000000,  0.062500000000000,  0.711917600000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.176132795000000,  0.312500000000000,  0.711917600000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.676132795000000,  0.312500000000000,  0.711917600000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.176132795000000,  0.562500000000000,  0.711917600000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.676132795000000,  0.562500000000000,  0.711917600000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.176132795000000,  0.812500000000000,  0.711917600000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 80    coordinates: [  0.676132795000000,  0.812500000000000,  0.711917600000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 81    coordinates: [  0.178465950000000,  0.062500000000000,  0.135631680000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 82    coordinates: [  0.678465950000000,  0.062500000000000,  0.135631680000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 83    coordinates: [  0.178465950000000,  0.312500000000000,  0.135631680000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 84    coordinates: [  0.678465950000000,  0.312500000000000,  0.135631680000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 85    coordinates: [  0.178465950000000,  0.562500000000000,  0.135631680000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 86    coordinates: [  0.678465950000000,  0.562500000000000,  0.135631680000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 87    coordinates: [  0.178465950000000,  0.812500000000000,  0.135631680000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 88    coordinates: [  0.678465950000000,  0.812500000000000,  0.135631680000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 89    coordinates: [  0.155525060000000,  0.187500000000000,  0.483707210000000 ]    mass: 79.904000    reduced_to: 89  - symbol: Br # 90    coordinates: [  0.655525060000000,  0.187500000000000,  0.483707210000000 ]    mass: 79.904000    reduced_to: 89  - symbol: Br # 91    coordinates: [  0.155525060000000,  0.437500000000000,  0.483707210000000 ]    mass: 79.904000    reduced_to: 89  - symbol: Br # 92    coordinates: [  0.655525060000000,  0.437500000000000,  0.483707210000000 ]    mass: 79.904000    reduced_to: 89  - symbol: Br # 93    coordinates: [  0.155525060000000,  0.687500000000000,  0.483707210000000 ]    mass: 79.904000    reduced_to: 89  - symbol: Br # 94    coordinates: [  0.655525060000000,  0.687500000000000,  0.483707210000000 ]    mass: 79.904000    reduced_to: 89  - symbol: Br # 95    coordinates: [  0.155525060000000,  0.937500000000000,  0.483707210000000 ]    mass: 79.904000    reduced_to: 89  - symbol: Br # 96    coordinates: [  0.655525060000000,  0.937500000000000,  0.483707210000000 ]    mass: 79.904000    reduced_to: 89  - symbol: Br # 97    coordinates: [  0.079895175000000,  0.187500000000000,  0.928394780000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 98    coordinates: [  0.579895175000000,  0.187500000000000,  0.928394780000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 99    coordinates: [  0.079895175000000,  0.437500000000000,  0.928394780000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 100    coordinates: [  0.579895175000000,  0.437500000000000,  0.928394780000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 101    coordinates: [  0.079895175000000,  0.687500000000000,  0.928394780000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 102    coordinates: [  0.579895175000000,  0.687500000000000,  0.928394780000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 103    coordinates: [  0.079895175000000,  0.937500000000000,  0.928394780000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 104    coordinates: [  0.579895175000000,  0.937500000000000,  0.928394780000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 105    coordinates: [  0.029414470000000,  0.062500000000000,  0.323461290000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 106    coordinates: [  0.529414470000000,  0.062500000000000,  0.323461290000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 107    coordinates: [  0.029414470000000,  0.312500000000000,  0.323461290000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 108    coordinates: [  0.529414470000000,  0.312500000000000,  0.323461290000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 109    coordinates: [  0.029414470000000,  0.562500000000000,  0.323461290000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 110    coordinates: [  0.529414470000000,  0.562500000000000,  0.323461290000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 111    coordinates: [  0.029414470000000,  0.812500000000000,  0.323461290000000 ]    mass: 79.904000    reduced_to: 105  - symbol: Br # 112    coordinates: [  0.529414470000000,  0.812500000000000,  0.323461290000000 ]    mass: 79.904000    reduced_to: 105born_effective_charge:- # 1 (Sr)  - [  2.051349320000000,  0.000000000000000,  0.275406690000000 ]  - [  0.000000000000000,  2.757133120000000,  0.000000000000000 ]  - [  0.303146020000000,  0.000000000000000,  2.450257060000000 ]- # 2 (Sr)  - [  2.051349320000000,  0.000000000000000,  0.275406690000000 ]  - [  0.000000000000000,  2.757133120000000,  0.000000000000000 ]  - [  0.303146020000000,  0.000000000000000,  2.450257060000000 ]- # 3 (La)  - [  3.057630640000000,  0.000000000000000,  0.527078180000000 ]  - [  0.000000000000000,  3.931992870000000,  0.000000000000000 ]  - [  0.480957540000000,  0.000000000000000,  3.573431910000000 ]- # 4 (La)  - [  3.057630640000000,  0.000000000000000,  0.527078180000000 ]  - [  0.000000000000000,  3.931992870000000,  0.000000000000000 ]  - [  0.480957540000000,  0.000000000000000,  3.573431910000000 ]- # 5 (Br)  - [ -1.551871140000000,  0.000000000000000, -0.350189750000000 ]  - [  0.000000000000000, -0.983396380000000,  0.000000000000000 ]  - [ -0.323769890000000,  0.000000000000000, -0.965001030000000 ]- # 6 (Br)  - [ -0.879030410000000,  0.000000000000000, -0.176636440000000 ]  - [  0.000000000000000, -1.278914690000000,  0.000000000000000 ]  - [ -0.162155440000000,  0.000000000000000, -1.478231910000000 ]- # 7 (Br)  - [ -0.567930040000000,  0.000000000000000, -0.220878280000000 ]  - [  0.000000000000000, -1.513802070000000,  0.000000000000000 ]  - [ -0.210706050000000,  0.000000000000000, -1.483387560000000 ]- # 8 (Br)  - [ -0.894640150000000,  0.000000000000000, -0.382975590000000 ]  - [  0.000000000000000, -0.999604260000000,  0.000000000000000 ]  - [ -0.436398590000000,  0.000000000000000, -1.489343290000000 ]- # 9 (Br)  - [ -1.215508210000000,  0.000000000000000,  0.328195200000000 ]  - [  0.000000000000000, -1.913408590000000,  0.000000000000000 ]  - [  0.348926410000000,  0.000000000000000, -0.607725180000000 ]- # 10 (Br)  - [ -1.215508210000000,  0.000000000000000,  0.328195200000000 ]  - [  0.000000000000000, -1.913408590000000,  0.000000000000000 ]  - [  0.348926410000000,  0.000000000000000, -0.607725180000000 ]- # 11 (Br)  - [ -0.894640150000000,  0.000000000000000, -0.382975590000000 ]  - [  0.000000000000000, -0.999604260000000,  0.000000000000000 ]  - [ -0.436398590000000,  0.000000000000000, -1.489343290000000 ]- # 12 (Br)  - [ -0.567930040000000,  0.000000000000000, -0.220878280000000 ]  - [  0.000000000000000, -1.513802070000000,  0.000000000000000 ]  - [ -0.210706050000000,  0.000000000000000, -1.483387560000000 ]- # 13 (Br)  - [ -0.879030410000000,  0.000000000000000, -0.176636440000000 ]  - [  0.000000000000000, -1.278914690000000,  0.000000000000000 ]  - [ -0.162155440000000,  0.000000000000000, -1.478231910000000 ]- # 14 (Br)  - [ -1.551871140000000,  0.000000000000000, -0.350189750000000 ]  - [  0.000000000000000, -0.983396380000000,  0.000000000000000 ]  - [ -0.323769890000000,  0.000000000000000, -0.965001030000000 ]dielectric_constant:  - [  3.511492890000000,  0.000000000000000,  0.208788400000000 ]  - [  0.000000000000000,  3.768092800000000,  0.000000000000000 ]  - [  0.208801070000000,  0.000000000000000,  3.709034700000000 ]displacements:- atom:    1  displacement:    [   0.0099969936547932,  0.0000000000000000,  0.0002451894492535 ]  forces:  - [  -0.0310209400000000,  0.0000000000000000, -0.0083479900000000 ]  - 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[   0.0004614300000000, -0.0025062500000000,  0.0065953300000000 ]  - [   0.0015370700000000,  0.0022879100000000,  0.0000317100000000 ]  - [  -0.0008582000000000, -0.0007098900000000,  0.0011280300000000 ]  - [  -0.0000111500000000,  0.0004521800000000,  0.0009521000000000 ]  - [  -0.0008582000000000,  0.0007098900000000,  0.0011280300000000 ]  - [  -0.0000111500000000, -0.0004521800000000,  0.0009521000000000 ]  - [   0.0004614300000000,  0.0025062500000000,  0.0065953300000000 ]  - [   0.0015370700000000, -0.0022879100000000,  0.0000317100000000 ]  - [   0.0007231900000000,  0.0000000000000000, -0.0005254700000000 ]  - [   0.0002208900000000,  0.0000000000000000, -0.0007654000000000 ]  - [   0.0005358800000000, -0.0003666400000000, -0.0006507800000000 ]  - [   0.0003897700000000,  0.0002986800000000, -0.0008027300000000 ]  - [   0.0004794800000000,  0.0000000000000000, -0.0007491400000000 ]  - [   0.0003230900000000,  0.0000000000000000, -0.0009527000000000 ]  - [   0.0005358800000000,  0.0003666400000000, -0.0006507800000000 ]  - 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[   0.0001908800000000,  0.0000513300000000, -0.0002715000000000 ]  - [   0.0006918200000000, -0.0001005500000000, -0.0002119700000000 ]  - [   0.0002990600000000,  0.0000000000000000, -0.0002561700000000 ]  - [   0.0005700800000000,  0.0000000000000000, -0.0001764700000000 ]  - [   0.0001908800000000, -0.0000513300000000, -0.0002715000000000 ]  - [   0.0006918200000000,  0.0001005500000000, -0.0002119700000000 ]- atom:    1  displacement:    [  -0.0099969936547932,  0.0000000000000000, -0.0002451894492535 ]  forces:  - [   0.0319572000000000,  0.0000000000000000,  0.0078582800000000 ]  - [  -0.0009105500000000,  0.0000000000000000, -0.0003176700000000 ]  - [   0.0040912700000000, -0.0001806900000000,  0.0011502700000000 ]  - [  -0.0003334800000000, -0.0001083900000000, -0.0002481700000000 ]  - [   0.0009809300000000,  0.0000000000000000,  0.0000969200000000 ]  - [   0.0001342600000000,  0.0000000000000000, -0.0001893000000000 ]  - [   0.0040912700000000,  0.0001806900000000,  0.0011502700000000 ]  - 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[  -0.0001586900000000, -0.0000034200000000,  0.0002863200000000 ]  - [  -0.0034489400000000,  0.0008435600000000,  0.0006047700000000 ]  - [   0.0003800200000000,  0.0000046300000000,  0.0003390400000000 ]  - [  -0.0030365600000000,  0.0000000000000000,  0.0028226000000000 ]  - [   0.0010125800000000,  0.0000000000000000, -0.0012736400000000 ]  - [  -0.0000572600000000,  0.0002013700000000, -0.0013307700000000 ]  - [   0.0009110600000000, -0.0000174100000000, -0.0012945200000000 ]  - [   0.0005487900000000,  0.0000000000000000, -0.0013954500000000 ]  - [   0.0008095900000000,  0.0000000000000000, -0.0013254800000000 ]  - [  -0.0000572600000000, -0.0002013700000000, -0.0013307700000000 ]  - [   0.0009110600000000,  0.0000174100000000, -0.0012945200000000 ]  - [   0.0000599800000000,  0.0000000000000000,  0.0011823500000000 ]  - [   0.0004588400000000,  0.0000000000000000, -0.0001251300000000 ]  - [  -0.0000364200000000, -0.0004053700000000,  0.0006920500000000 ]  - [   0.0001929700000000,  0.0003236200000000,  0.0001988500000000 ]  - 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[  -0.0011892600000000,  0.0001343600000000, -0.0001644400000000 ]  - [  -0.0014326400000000,  0.0000926400000000, -0.0000636400000000 ]  - [  -0.0011892600000000, -0.0001343600000000, -0.0001644400000000 ]  - [  -0.0013994200000000,  0.0001542000000000, -0.0000527200000000 ]  - [  -0.0011406000000000, -0.0001315700000000, -0.0001688400000000 ]  - [   0.0021883800000000,  0.0000000000000000,  0.0005513300000000 ]  - [   0.0042196800000000,  0.0000000000000000, -0.0010865800000000 ]  - [   0.0016960400000000, -0.0008539500000000,  0.0003527000000000 ]  - [   0.0013859500000000,  0.0004930400000000,  0.0000538500000000 ]  - [   0.0014168700000000,  0.0000000000000000,  0.0001146400000000 ]  - [   0.0012437800000000,  0.0000000000000000,  0.0001622100000000 ]  - [   0.0016960400000000,  0.0008539500000000,  0.0003527000000000 ]  - [   0.0013859500000000, -0.0004930400000000,  0.0000538500000000 ]  - [   0.0001177900000000,  0.0000000000000000,  0.0014791300000000 ]  - [  -0.0000683700000000,  0.0000000000000000,  0.0023245700000000 ]  - 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