# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b503ccf4-15f5-4e42-94c9-865dcc73f144/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 NbPO5 / P4/nmm (129) / materials id 4888](https://mdr.nims.go.jp/datasets/db5c7d74-b56b-4a0b-bc27-0059b053c03f)

## 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: "P4/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.474836310000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.474836310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.092825880000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.806187250000000,  0.000000000000000,  0.716024750000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.193812750000000,  0.000000000000000,  0.716024750000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.216014820000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.783985180000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.693812750000000,  0.716024750000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.306187250000000,  0.716024750000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.193812750000000,  0.283975250000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.306187250000000,  0.500000000000000,  0.283975250000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.693812750000000,  0.500000000000000,  0.283975250000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.806187250000000,  0.283975250000000 ]    mass: 15.999400  - symbol: P  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.222297840000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.777702160000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.154444058833666,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.154444058833666,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.244329964019872 ] # c*unit_cell:  lattice:  - [     6.474836310000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.474836310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.092825880000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.806187250000000,  0.000000000000000,  0.716024750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.193812750000000,  0.000000000000000,  0.716024750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.216014820000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.783985180000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.693812750000000,  0.716024750000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.306187250000000,  0.716024750000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.193812750000000,  0.283975250000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.306187250000000,  0.500000000000000,  0.283975250000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.693812750000000,  0.500000000000000,  0.283975250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.806187250000000,  0.283975250000000 ]    mass: 15.999400    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.222297840000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.777702160000000 ]    mass: 92.906380    reduced_to: 14supercell:  lattice:  - [    12.949672619999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.949672619999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.185651760000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.403093625000000,  0.000000000000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.903093625000000,  0.000000000000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.403093625000000,  0.500000000000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.903093625000000,  0.500000000000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.403093625000000,  0.000000000000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.903093625000000,  0.000000000000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.403093625000000,  0.500000000000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.903093625000000,  0.500000000000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.096906375000000,  0.000000000000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.596906375000000,  0.000000000000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.096906375000000,  0.500000000000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.596906375000000,  0.500000000000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.096906375000000,  0.000000000000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.596906375000000,  0.000000000000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.096906375000000,  0.500000000000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.596906375000000,  0.500000000000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.108007410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.108007410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.108007410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.108007410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.608007410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.608007410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.608007410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.608007410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.391992590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.391992590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.391992590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.391992590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.250000000000000,  0.891992590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.250000000000000,  0.891992590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.891992590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.891992590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.346906375000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.346906375000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.846906375000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.846906375000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.346906375000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.750000000000000,  0.346906375000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.846906375000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.846906375000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.153093625000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.153093625000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.653093625000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.653093625000000,  0.358012375000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.250000000000000,  0.153093625000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.153093625000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.250000000000000,  0.653093625000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.653093625000000,  0.858012375000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.096906375000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.096906375000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.596906375000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.596906375000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.096906375000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.096906375000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.596906375000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.596906375000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.153093625000000,  0.250000000000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.653093625000000,  0.250000000000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.153093625000000,  0.750000000000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.653093625000000,  0.750000000000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.153093625000000,  0.250000000000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.653093625000000,  0.250000000000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.153093625000000,  0.750000000000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.653093625000000,  0.750000000000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.346906375000000,  0.250000000000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.846906375000000,  0.250000000000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.346906375000000,  0.750000000000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.846906375000000,  0.750000000000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.346906375000000,  0.250000000000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.846906375000000,  0.250000000000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.346906375000000,  0.750000000000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.846906375000000,  0.750000000000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.403093625000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.403093625000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.000000000000000,  0.903093625000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.903093625000000,  0.141987625000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.403093625000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.500000000000000,  0.403093625000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.903093625000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.903093625000000,  0.641987625000000 ]    mass: 15.999400    reduced_to: 73  - symbol: P  # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: P  # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: P  # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: P  # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: P  # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: P  # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: P  # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: P  # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 89  - symbol: Nb # 97    coordinates: [  0.000000000000000,  0.250000000000000,  0.111148920000000 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 98    coordinates: [  0.500000000000000,  0.250000000000000,  0.111148920000000 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 99    coordinates: [  0.000000000000000,  0.750000000000000,  0.111148920000000 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 100    coordinates: [  0.500000000000000,  0.750000000000000,  0.111148920000000 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 101    coordinates: [  0.000000000000000,  0.250000000000000,  0.611148920000000 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 102    coordinates: [  0.500000000000000,  0.250000000000000,  0.611148920000000 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 103    coordinates: [  0.000000000000000,  0.750000000000000,  0.611148920000000 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 104    coordinates: [  0.500000000000000,  0.750000000000000,  0.611148920000000 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 105    coordinates: [  0.250000000000000,  0.000000000000000,  0.388851080000000 ]    mass: 92.906380    reduced_to: 105  - symbol: Nb # 106    coordinates: [  0.750000000000000,  0.000000000000000,  0.388851080000000 ]    mass: 92.906380    reduced_to: 105  - symbol: Nb # 107    coordinates: [  0.250000000000000,  0.500000000000000,  0.388851080000000 ]    mass: 92.906380    reduced_to: 105  - symbol: Nb # 108    coordinates: [  0.750000000000000,  0.500000000000000,  0.388851080000000 ]    mass: 92.906380    reduced_to: 105  - symbol: Nb # 109    coordinates: [  0.250000000000000,  0.000000000000000,  0.888851080000000 ]    mass: 92.906380    reduced_to: 105  - symbol: Nb # 110    coordinates: [  0.750000000000000,  0.000000000000000,  0.888851080000000 ]    mass: 92.906380    reduced_to: 105  - symbol: Nb # 111    coordinates: [  0.250000000000000,  0.500000000000000,  0.888851080000000 ]    mass: 92.906380    reduced_to: 105  - symbol: Nb # 112    coordinates: [  0.750000000000000,  0.500000000000000,  0.888851080000000 ]    mass: 92.906380    reduced_to: 105born_effective_charge:- # 1 (O)  - [ -4.392397220000000,  0.000000000000000,  1.166782120000000 ]  - [  0.000000000000000, -1.309364680000000,  0.000000000000000 ]  - [  0.661536810000000,  0.000000000000000, -1.290148030000000 ]- # 2 (O)  - [ -4.392397220000000,  0.000000000000000, -1.166782120000000 ]  - [  0.000000000000000, -1.309364680000000,  0.000000000000000 ]  - [ -0.661536810000000,  0.000000000000000, -1.290148030000000 ]- # 3 (O)  - [ -0.851038100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.851038100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.719622500000000 ]- # 4 (O)  - [ -0.851038100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.851038100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.719622500000000 ]- # 5 (O)  - [ -1.309364680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -4.392397220000000, -1.166782120000000 ]  - [  0.000000000000000, -0.661536810000000, -1.290148030000000 ]- # 6 (O)  - [ -1.309364680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -4.392397220000000,  1.166782120000000 ]  - [  0.000000000000000,  0.661536810000000, -1.290148030000000 ]- # 7 (O)  - 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