# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5958d58a-7e2c-4b4b-bcb1-229baff5dbdc/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 K2Be3Zn2F12 / P2_13 (198) / materials id 6372](https://mdr.nims.go.jp/datasets/aa62456e-bf39-48fa-93af-230a8ceb7567)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.977114550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.977114550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.977114550000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.627078550000000,  0.462017760000000,  0.271627630000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.872921450000000,  0.537982240000000,  0.771627630000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.372921450000000,  0.962017760000000,  0.228372370000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.127078550000000,  0.037982240000000,  0.728372370000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.962017760000000,  0.228372370000000,  0.372921450000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.728372370000000,  0.127078550000000,  0.037982240000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.228372370000000,  0.372921450000000,  0.962017760000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.537982240000000,  0.771627630000000,  0.872921450000000 ]    mass: 9.012182  - symbol: Be # 9    coordinates: [  0.771627630000000,  0.872921450000000,  0.537982240000000 ]    mass: 9.012182  - symbol: Be # 10    coordinates: [  0.037982240000000,  0.728372370000000,  0.127078550000000 ]    mass: 9.012182  - symbol: Be # 11    coordinates: [  0.462017760000000,  0.271627630000000,  0.627078550000000 ]    mass: 9.012182  - symbol: Be # 12    coordinates: [  0.271627630000000,  0.627078550000000,  0.462017760000000 ]    mass: 9.012182  - symbol: F  # 13    coordinates: [  0.419101460000000,  0.656661690000000,  0.495953620000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.425299310000000,  0.815866960000000,  0.241459490000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.074700690000000,  0.184133040000000,  0.741459490000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.815866960000000,  0.241459490000000,  0.425299310000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.976166850000000,  0.442308030000000,  0.703065220000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.523833150000000,  0.557691970000000,  0.203065220000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.203065220000000,  0.523833150000000,  0.557691970000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.557691970000000,  0.203065220000000,  0.523833150000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.942308030000000,  0.796934780000000,  0.023833150000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.703065220000000,  0.976166850000000,  0.442308030000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.442308030000000,  0.703065220000000,  0.976166850000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.296934780000000,  0.476166850000000,  0.057691970000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.796934780000000,  0.023833150000000,  0.942308030000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.057691970000000,  0.296934780000000,  0.476166850000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.023833150000000,  0.942308030000000,  0.796934780000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.476166850000000,  0.057691970000000,  0.296934780000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.656661690000000,  0.495953620000000,  0.419101460000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.925299310000000,  0.684133040000000,  0.758540510000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.495953620000000,  0.419101460000000,  0.656661690000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.004046380000000,  0.580898540000000,  0.156661690000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.919101460000000,  0.843338310000000,  0.504046380000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.504046380000000,  0.919101460000000,  0.843338310000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.080898540000000,  0.343338310000000,  0.995953620000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.580898540000000,  0.156661690000000,  0.004046380000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.995953620000000,  0.080898540000000,  0.343338310000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.156661690000000,  0.004046380000000,  0.580898540000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.343338310000000,  0.995953620000000,  0.080898540000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.843338310000000,  0.504046380000000,  0.919101460000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.758920430000000,  0.486430630000000,  0.192386340000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.192386340000000,  0.758920430000000,  0.486430630000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.486430630000000,  0.192386340000000,  0.758920430000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.013569370000000,  0.807613660000000,  0.258920430000000 ]    mass: 18.998403  - symbol: F  # 45    coordinates: [  0.692386340000000,  0.741079570000000,  0.513569370000000 ]    mass: 18.998403  - symbol: F  # 46    coordinates: [  0.513569370000000,  0.692386340000000,  0.741079570000000 ]    mass: 18.998403  - symbol: F  # 47    coordinates: [  0.307613660000000,  0.241079570000000,  0.986430630000000 ]    mass: 18.998403  - symbol: F  # 48    coordinates: [  0.807613660000000,  0.258920430000000,  0.013569370000000 ]    mass: 18.998403  - symbol: F  # 49    coordinates: [  0.986430630000000,  0.307613660000000,  0.241079570000000 ]    mass: 18.998403  - symbol: F  # 50    coordinates: [  0.258920430000000,  0.013569370000000,  0.807613660000000 ]    mass: 18.998403  - symbol: F  # 51    coordinates: [  0.241079570000000,  0.986430630000000,  0.307613660000000 ]    mass: 18.998403  - symbol: F  # 52    coordinates: [  0.741079570000000,  0.513569370000000,  0.692386340000000 ]    mass: 18.998403  - symbol: F  # 53    coordinates: [  0.574700690000000,  0.315866960000000,  0.258540510000000 ]    mass: 18.998403  - symbol: F  # 54    coordinates: [  0.258540510000000,  0.574700690000000,  0.315866960000000 ]    mass: 18.998403  - symbol: F  # 55    coordinates: [  0.315866960000000,  0.258540510000000,  0.574700690000000 ]    mass: 18.998403  - symbol: F  # 56    coordinates: [  0.184133040000000,  0.741459490000000,  0.074700690000000 ]    mass: 18.998403  - symbol: F  # 57    coordinates: [  0.758540510000000,  0.925299310000000,  0.684133040000000 ]    mass: 18.998403  - symbol: F  # 58    coordinates: [  0.741459490000000,  0.074700690000000,  0.184133040000000 ]    mass: 18.998403  - symbol: F  # 59    coordinates: [  0.241459490000000,  0.425299310000000,  0.815866960000000 ]    mass: 18.998403  - symbol: F  # 60    coordinates: [  0.684133040000000,  0.758540510000000,  0.925299310000000 ]    mass: 18.998403  - symbol: K  # 61    coordinates: [  0.062627490000000,  0.062627490000000,  0.062627490000000 ]    mass: 39.098300  - symbol: K  # 62    coordinates: [  0.437372510000000,  0.937372510000000,  0.562627490000000 ]    mass: 39.098300  - symbol: K  # 63    coordinates: [  0.562627490000000,  0.437372510000000,  0.937372510000000 ]    mass: 39.098300  - symbol: K  # 64    coordinates: [  0.937372510000000,  0.562627490000000,  0.437372510000000 ]    mass: 39.098300  - symbol: K  # 65    coordinates: [  0.296916580000000,  0.296916580000000,  0.296916580000000 ]    mass: 39.098300  - symbol: K  # 66    coordinates: [  0.203083420000000,  0.703083420000000,  0.796916580000000 ]    mass: 39.098300  - symbol: K  # 67    coordinates: [  0.796916580000000,  0.203083420000000,  0.703083420000000 ]    mass: 39.098300  - symbol: K  # 68    coordinates: [  0.703083420000000,  0.796916580000000,  0.203083420000000 ]    mass: 39.098300  - symbol: Zn # 69    coordinates: [  0.584294010000000,  0.584294010000000,  0.584294010000000 ]    mass: 65.380000  - symbol: Zn # 70    coordinates: [  0.915705990000000,  0.415705990000000,  0.084294010000000 ]    mass: 65.380000  - symbol: Zn # 71    coordinates: [  0.084294010000000,  0.915705990000000,  0.415705990000000 ]    mass: 65.380000  - symbol: Zn # 72    coordinates: [  0.415705990000000,  0.084294010000000,  0.915705990000000 ]    mass: 65.380000  - symbol: Zn # 73    coordinates: [  0.848932720000000,  0.848932720000000,  0.848932720000000 ]    mass: 65.380000  - symbol: Zn # 74    coordinates: [  0.651067280000000,  0.151067280000000,  0.348932720000000 ]    mass: 65.380000  - symbol: Zn # 75    coordinates: [  0.348932720000000,  0.651067280000000,  0.151067280000000 ]    mass: 65.380000  - symbol: Zn # 76    coordinates: [  0.151067280000000,  0.348932720000000,  0.651067280000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.100229379445182,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.100229379445182,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.100229379445182 ] # c*unit_cell:  lattice:  - [     9.977114550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.977114550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.977114550000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.627078550000000,  0.462017760000000,  0.271627630000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.872921450000000,  0.537982240000000,  0.771627630000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.372921450000000,  0.962017760000000,  0.228372370000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.127078550000000,  0.037982240000000,  0.728372370000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.962017760000000,  0.228372370000000,  0.372921450000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.728372370000000,  0.127078550000000,  0.037982240000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.228372370000000,  0.372921450000000,  0.962017760000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.537982240000000,  0.771627630000000,  0.872921450000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.771627630000000,  0.872921450000000,  0.537982240000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.037982240000000,  0.728372370000000,  0.127078550000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.462017760000000,  0.271627630000000,  0.627078550000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.271627630000000,  0.627078550000000,  0.462017760000000 ]    mass: 9.012182    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.419101460000000,  0.656661690000000,  0.495953620000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.425299310000000,  0.815866960000000,  0.241459490000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.074700690000000,  0.184133040000000,  0.741459490000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.815866960000000,  0.241459490000000,  0.425299310000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.976166850000000,  0.442308030000000,  0.703065220000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.523833150000000,  0.557691970000000,  0.203065220000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.203065220000000,  0.523833150000000,  0.557691970000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.557691970000000,  0.203065220000000,  0.523833150000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.942308030000000,  0.796934780000000,  0.023833150000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.703065220000000,  0.976166850000000,  0.442308030000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.442308030000000,  0.703065220000000,  0.976166850000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.296934780000000,  0.476166850000000,  0.057691970000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.796934780000000,  0.023833150000000,  0.942308030000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.057691970000000,  0.296934780000000,  0.476166850000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.023833150000000,  0.942308030000000,  0.796934780000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.476166850000000,  0.057691970000000,  0.296934780000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.656661690000000,  0.495953620000000,  0.419101460000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.925299310000000,  0.684133040000000,  0.758540510000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.495953620000000,  0.419101460000000,  0.656661690000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.004046380000000,  0.580898540000000,  0.156661690000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.919101460000000,  0.843338310000000,  0.504046380000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.504046380000000,  0.919101460000000,  0.843338310000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.080898540000000,  0.343338310000000,  0.995953620000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.580898540000000,  0.156661690000000,  0.004046380000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.995953620000000,  0.080898540000000,  0.343338310000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.156661690000000,  0.004046380000000,  0.580898540000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.343338310000000,  0.995953620000000,  0.080898540000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.843338310000000,  0.504046380000000,  0.919101460000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.758920430000000,  0.486430630000000,  0.192386340000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.192386340000000,  0.758920430000000,  0.486430630000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.486430630000000,  0.192386340000000,  0.758920430000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.013569370000000,  0.807613660000000,  0.258920430000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.692386340000000,  0.741079570000000,  0.513569370000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.513569370000000,  0.692386340000000,  0.741079570000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.307613660000000,  0.241079570000000,  0.986430630000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.807613660000000,  0.258920430000000,  0.013569370000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.986430630000000,  0.307613660000000,  0.241079570000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.258920430000000,  0.013569370000000,  0.807613660000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.241079570000000,  0.986430630000000,  0.307613660000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.741079570000000,  0.513569370000000,  0.692386340000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.574700690000000,  0.315866960000000,  0.258540510000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.258540510000000,  0.574700690000000,  0.315866960000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.315866960000000,  0.258540510000000,  0.574700690000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.184133040000000,  0.741459490000000,  0.074700690000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.758540510000000,  0.925299310000000,  0.684133040000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.741459490000000,  0.074700690000000,  0.184133040000000 ]    mass: 18.998403    reduced_to: 58  - symbol: F  # 59    coordinates: [  0.241459490000000,  0.425299310000000,  0.815866960000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 60    coordinates: [  0.684133040000000,  0.758540510000000,  0.925299310000000 ]    mass: 18.998403    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.062627490000000,  0.062627490000000,  0.062627490000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.437372510000000,  0.937372510000000,  0.562627490000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 63    coordinates: [  0.562627490000000,  0.437372510000000,  0.937372510000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.937372510000000,  0.562627490000000,  0.437372510000000 ]    mass: 39.098300    reduced_to: 64  - symbol: K  # 65    coordinates: [  0.296916580000000,  0.296916580000000,  0.296916580000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.203083420000000,  0.703083420000000,  0.796916580000000 ]    mass: 39.098300    reduced_to: 66  - symbol: K  # 67    coordinates: [  0.796916580000000,  0.203083420000000,  0.703083420000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.703083420000000,  0.796916580000000,  0.203083420000000 ]    mass: 39.098300    reduced_to: 68  - symbol: Zn # 69    coordinates: [  0.584294010000000,  0.584294010000000,  0.584294010000000 ]    mass: 65.380000    reduced_to: 69  - symbol: Zn # 70    coordinates: [  0.915705990000000,  0.415705990000000,  0.084294010000000 ]    mass: 65.380000    reduced_to: 70  - symbol: Zn # 71    coordinates: [  0.084294010000000,  0.915705990000000,  0.415705990000000 ]    mass: 65.380000    reduced_to: 71  - symbol: Zn # 72    coordinates: [  0.415705990000000,  0.084294010000000,  0.915705990000000 ]    mass: 65.380000    reduced_to: 72  - symbol: Zn # 73    coordinates: [  0.848932720000000,  0.848932720000000,  0.848932720000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 74    coordinates: [  0.651067280000000,  0.151067280000000,  0.348932720000000 ]    mass: 65.380000    reduced_to: 74  - symbol: Zn # 75    coordinates: [  0.348932720000000,  0.651067280000000,  0.151067280000000 ]    mass: 65.380000    reduced_to: 75  - symbol: Zn # 76    coordinates: [  0.151067280000000,  0.348932720000000,  0.651067280000000 ]    mass: 65.380000    reduced_to: 76supercell:  lattice:  - [     9.977114550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.977114550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.977114550000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.627078550000000,  0.462017760000000,  0.271627630000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.872921450000000,  0.537982240000000,  0.771627630000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.372921450000000,  0.962017760000000,  0.228372370000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.127078550000000,  0.037982240000000,  0.728372370000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.962017760000000,  0.228372370000000,  0.372921450000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.728372370000000,  0.127078550000000,  0.037982240000000 ]    mass: 9.012182    reduced_to: 6  - 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