# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/96c90f53-4a04-457c-91ae-b2f2ed0f281a/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 BeCl2 / I4_1/acd (142) / materials id 570974](https://mdr.nims.go.jp/datasets/41798add-424e-4595-91e4-5814bb13aae6)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4_1/acd"  number: 142  Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.446896790000000,     5.446896790000000,     8.953792195000000 ] # a  - [     5.446896790000000,    -5.446896790000000,     8.953792195000000 ] # b  - [     5.446896790000000,     5.446896790000000,    -8.953792195000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.644528550000000,  0.438842590000000,  0.955550900000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.483291690000000,  0.688977650000000,  0.044449100000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.311022350000000,  0.355471450000000,  0.794314040000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.438977650000000,  0.894528550000000,  0.705685960000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.688842590000000,  0.394528550000000,  0.455550900000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.766708310000000,  0.311157410000000,  0.705685960000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.605471450000000,  0.061022350000000,  0.294314040000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.144528550000000,  0.188977650000000,  0.205685960000000 ]    mass: 9.012182  - symbol: Be # 9    coordinates: [  0.105471450000000,  0.811157410000000,  0.544449100000000 ]    mass: 9.012182  - symbol: Be # 10    coordinates: [  0.938977650000000,  0.233291690000000,  0.544449100000000 ]    mass: 9.012182  - symbol: Be # 11    coordinates: [  0.561157410000000,  0.516708310000000,  0.205685960000000 ]    mass: 9.012182  - symbol: Be # 12    coordinates: [  0.983291690000000,  0.938842590000000,  0.794314040000000 ]    mass: 9.012182  - symbol: Be # 13    coordinates: [  0.188842590000000,  0.733291690000000,  0.294314040000000 ]    mass: 9.012182  - symbol: Be # 14    coordinates: [  0.266708310000000,  0.561022350000000,  0.455550900000000 ]    mass: 9.012182  - symbol: Be # 15    coordinates: [  0.811022350000000,  0.016708310000000,  0.955550900000000 ]    mass: 9.012182  - symbol: Be # 16    coordinates: [  0.061157410000000,  0.855471450000000,  0.044449100000000 ]    mass: 9.012182  - symbol: Cl # 17    coordinates: [  0.125000000000000,  0.199766550000000,  0.574766550000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.625000000000000,  0.050233450000000,  0.925233450000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.868241380000000,  0.868241380000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.794272160000000,  0.038468040000000,  0.332030340000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.712241820000000,  0.456437700000000,  0.167969660000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.381758620000000,  0.881758620000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.706437700000000,  0.462241820000000,  0.667969660000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.206437700000000,  0.538468040000000,  0.244195880000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.800233450000000,  0.375000000000000,  0.925233450000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.118241380000000,  0.618241380000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.455727840000000,  0.287758180000000,  0.744195880000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.955727840000000,  0.211531960000000,  0.167969660000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.125000000000000,  0.699766550000000,  0.074766550000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.631758620000000,  0.631758620000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.300233450000000,  0.375000000000000,  0.425233450000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.037758180000000,  0.793562300000000,  0.332030340000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.881758620000000,  0.381758620000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.212241820000000,  0.044272160000000,  0.255804120000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.461531960000000,  0.705727840000000,  0.667969660000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.543562300000000,  0.711531960000000,  0.255804120000000 ]    mass: 35.453000  - symbol: Cl # 37    coordinates: [  0.961531960000000,  0.293562300000000,  0.755804120000000 ]    mass: 35.453000  - symbol: Cl # 38    coordinates: [  0.449766550000000,  0.875000000000000,  0.074766550000000 ]    mass: 35.453000  - symbol: Cl # 39    coordinates: [  0.625000000000000,  0.550233450000000,  0.425233450000000 ]    mass: 35.453000  - symbol: Cl # 40    coordinates: [  0.788468040000000,  0.956437700000000,  0.744195880000000 ]    mass: 35.453000  - symbol: Cl # 41    coordinates: [  0.294272160000000,  0.962241820000000,  0.755804120000000 ]    mass: 35.453000  - symbol: Cl # 42    coordinates: [  0.288468040000000,  0.544272160000000,  0.832030340000000 ]    mass: 35.453000  - symbol: Cl # 43    coordinates: [  0.131758620000000,  0.131758620000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 44    coordinates: [  0.043562300000000,  0.787758180000000,  0.832030340000000 ]    mass: 35.453000  - symbol: Cl # 45    coordinates: [  0.537758180000000,  0.205727840000000,  0.244195880000000 ]    mass: 35.453000  - symbol: Cl # 46    coordinates: [  0.368241380000000,  0.368241380000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 47    coordinates: [  0.949766550000000,  0.875000000000000,  0.574766550000000 ]    mass: 35.453000  - symbol: Cl # 48    coordinates: [  0.618241380000000,  0.118241380000000,  0.500000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.091795387222676,     0.055842260922608 ] # a*  - [     0.091795387222676,     0.000000000000000,     0.055842260922608 ] # b*  - [     0.091795387222676,     0.091795387222676,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.893793580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.893793580000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.907584390000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.874932470000000,  0.080618430000000,  0.563910120000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.125067530000000,  0.919381570000000,  0.563910120000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.919381570000000,  0.874932470000000,  0.436089880000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.080618430000000,  0.625067530000000,  0.813910120000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.580618430000000,  0.874932470000000,  0.813910120000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.625067530000000,  0.080618430000000,  0.686089880000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.374932470000000,  0.919381570000000,  0.686089880000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.625067530000000,  0.580618430000000,  0.563910120000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.125067530000000,  0.419381570000000,  0.686089880000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.419381570000000,  0.125067530000000,  0.813910120000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.080618430000000,  0.125067530000000,  0.436089880000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.374932470000000,  0.419381570000000,  0.563910120000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.919381570000000,  0.374932470000000,  0.813910120000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.874932470000000,  0.580618430000000,  0.686089880000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 15    coordinates: [  0.580618430000000,  0.374932470000000,  0.436089880000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 16    coordinates: [  0.419381570000000,  0.625067530000000,  0.436089880000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 17    coordinates: [  0.374932470000000,  0.580618430000000,  0.063910120000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 18    coordinates: [  0.625067530000000,  0.419381570000000,  0.063910120000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 19    coordinates: [  0.419381570000000,  0.374932470000000,  0.936089880000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 20    coordinates: [  0.580618430000000,  0.125067530000000,  0.313910120000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 21    coordinates: [  0.080618430000000,  0.374932470000000,  0.313910120000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 22    coordinates: [  0.125067530000000,  0.580618430000000,  0.186089880000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 23    coordinates: [  0.874932470000000,  0.419381570000000,  0.186089880000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 24    coordinates: [  0.125067530000000,  0.080618430000000,  0.063910120000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 25    coordinates: [  0.625067530000000,  0.919381570000000,  0.186089880000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 26    coordinates: [  0.919381570000000,  0.625067530000000,  0.313910120000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 27    coordinates: [  0.580618430000000,  0.625067530000000,  0.936089880000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 28    coordinates: [  0.874932470000000,  0.919381570000000,  0.063910120000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 29    coordinates: [  0.419381570000000,  0.874932470000000,  0.313910120000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 30    coordinates: [  0.374932470000000,  0.080618430000000,  0.186089880000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 31    coordinates: [  0.080618430000000,  0.874932470000000,  0.936089880000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 32    coordinates: [  0.919381570000000,  0.125067530000000,  0.936089880000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Cl # 33    coordinates: [  0.324766550000000,  0.250000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.675233450000000,  0.250000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.868241380000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.288113110000000,  0.043917230000000,  0.750354930000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.956082770000000,  0.211886890000000,  0.500354930000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.381758620000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.711886890000000,  0.956082770000000,  0.750354930000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.788113110000000,  0.456082770000000,  0.750354930000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.750000000000000,  0.175233450000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.618241380000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 43    coordinates: [  0.788113110000000,  0.956082770000000,  0.499645070000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.711886890000000,  0.456082770000000,  0.499645070000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 45    coordinates: [  0.824766550000000,  0.250000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.631758620000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.750000000000000,  0.675233450000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.043917230000000,  0.288113110000000,  0.749645070000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.381758620000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.543917230000000,  0.711886890000000,  0.500354930000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 51    coordinates: [  0.956082770000000,  0.711886890000000,  0.749645070000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 52    coordinates: [  0.211886890000000,  0.043917230000000,  0.499645070000000 ]    mass: 35.453000    reduced_to: 52  - symbol: Cl # 53    coordinates: [  0.543917230000000,  0.211886890000000,  0.749645070000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 54    coordinates: [  0.250000000000000,  0.824766550000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 54  - symbol: Cl # 55    coordinates: [  0.175233450000000,  0.250000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.456082770000000,  0.288113110000000,  0.500354930000000 ]    mass: 35.453000    reduced_to: 56  - symbol: Cl # 57    coordinates: [  0.211886890000000,  0.543917230000000,  0.750354930000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 58    coordinates: [  0.043917230000000,  0.788113110000000,  0.500354930000000 ]    mass: 35.453000    reduced_to: 58  - symbol: Cl # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.631758620000000 ]    mass: 35.453000    reduced_to: 59  - symbol: Cl # 60    coordinates: [  0.288113110000000,  0.543917230000000,  0.499645070000000 ]    mass: 35.453000    reduced_to: 60  - symbol: Cl # 61    coordinates: [  0.456082770000000,  0.788113110000000,  0.749645070000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 62    coordinates: [  0.500000000000000,  0.500000000000000,  0.868241380000000 ]    mass: 35.453000    reduced_to: 62  - symbol: Cl # 63    coordinates: [  0.250000000000000,  0.324766550000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 63  - symbol: Cl # 64    coordinates: [  0.500000000000000,  0.000000000000000,  0.618241380000000 ]    mass: 35.453000    reduced_to: 64  - symbol: Cl # 65    coordinates: [  0.824766550000000,  0.750000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 66    coordinates: [  0.175233450000000,  0.750000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 67    coordinates: [  0.500000000000000,  0.500000000000000,  0.368241380000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 68    coordinates: [  0.788113110000000,  0.543917230000000,  0.250354930000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 69    coordinates: [  0.456082770000000,  0.711886890000000,  0.000354930000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 70    coordinates: [  0.000000000000000,  0.500000000000000,  0.881758620000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 71    coordinates: [  0.211886890000000,  0.456082770000000,  0.250354930000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 72    coordinates: [  0.288113110000000,  0.956082770000000,  0.250354930000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 73    coordinates: [  0.250000000000000,  0.675233450000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.118241380000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 75    coordinates: [  0.288113110000000,  0.456082770000000,  0.999645070000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 76    coordinates: [  0.211886890000000,  0.956082770000000,  0.999645070000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 77    coordinates: [  0.324766550000000,  0.750000000000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 78    coordinates: [  0.500000000000000,  0.500000000000000,  0.131758620000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 79    coordinates: [  0.250000000000000,  0.175233450000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 80    coordinates: [  0.543917230000000,  0.788113110000000,  0.249645070000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 81    coordinates: [  0.500000000000000,  0.000000000000000,  0.881758620000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 82    coordinates: [  0.043917230000000,  0.211886890000000,  0.000354930000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 83    coordinates: [  0.456082770000000,  0.211886890000000,  0.249645070000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 84    coordinates: [  0.711886890000000,  0.543917230000000,  0.999645070000000 ]    mass: 35.453000    reduced_to: 52  - symbol: Cl # 85    coordinates: [  0.043917230000000,  0.711886890000000,  0.249645070000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 86    coordinates: [  0.750000000000000,  0.324766550000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 54  - symbol: Cl # 87    coordinates: [  0.675233450000000,  0.750000000000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 88    coordinates: [  0.956082770000000,  0.788113110000000,  0.000354930000000 ]    mass: 35.453000    reduced_to: 56  - symbol: Cl # 89    coordinates: [  0.711886890000000,  0.043917230000000,  0.250354930000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 90    coordinates: [  0.543917230000000,  0.288113110000000,  0.000354930000000 ]    mass: 35.453000    reduced_to: 58  - symbol: Cl # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.131758620000000 ]    mass: 35.453000    reduced_to: 59  - symbol: Cl # 92    coordinates: [  0.788113110000000,  0.043917230000000,  0.999645070000000 ]    mass: 35.453000    reduced_to: 60  - symbol: Cl # 93    coordinates: [  0.956082770000000,  0.288113110000000,  0.249645070000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 94    coordinates: [  0.000000000000000,  0.000000000000000,  0.368241380000000 ]    mass: 35.453000    reduced_to: 62  - symbol: Cl # 95    coordinates: [  0.750000000000000,  0.824766550000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 63  - symbol: Cl # 96    coordinates: [  0.000000000000000,  0.500000000000000,  0.118241380000000 ]    mass: 35.453000    reduced_to: 64supercell:  lattice:  - [    10.893793580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.893793580000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.907584390000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.874932470000000,  0.080618430000000,  0.563910120000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.125067530000000,  0.919381570000000,  0.563910120000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.919381570000000,  0.874932470000000,  0.436089880000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.080618430000000,  0.625067530000000,  0.813910120000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.580618430000000,  0.874932470000000,  0.813910120000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.625067530000000,  0.080618430000000,  0.686089880000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.374932470000000,  0.919381570000000,  0.686089880000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.625067530000000,  0.580618430000000,  0.563910120000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.125067530000000,  0.419381570000000,  0.686089880000000 ]    mass: 9.012182    reduced_to: 9  - 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