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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_561_bgbmin.cif
# energy = 0.061523
#FD = 17.09 T-atoms/1000 Angstroms^3

_cell_length_a           12.9217
_cell_length_b           12.9217
_cell_length_c           12.9217
_cell_angle_alpha        118.4039
_cell_angle_beta         118.4039
_cell_angle_gamma        118.4039
_symmetry_space_group_name_H-M  'R 3 m'
_symmetry_Int_Tables_number 160
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.71587 0.58035 0.08747
O O_11_1 0.59991 0.59991 0.00001
O O_12_1 0.80616 0.57800 0.03352
O O_12_2 0.94243 0.49784 0.31978
O O_12_3 0.87467 0.41798 0.00323
Si Si2 0.67508 0.16420 0.02975
O O_22_1 0.73128 0.10261 0.10261

_iza_sc_Energy_eV_TO2 = 0.061523

_iza_sc_FrameworkDensity = 17.091039

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414 
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 21 12.921670948 2.066537502 0.715874442 0.580352845 0.087467817 0.675075628 0.164202007 0.029753933 0.599905653 0.000010726 0.806162450 0.577998700 0.033521041 0.942432076 0.497843438 0.319781405 0.874666608 0.417981143 0.003231154 0.731282790 0.102608564 0.061522536
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 47 0
# 0 17 1
# 0 26 1
# 0 32 1
# 1 59 1

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160-2_2_561 Dupes Run TOTOPOL

CIF file