Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_518_bgbmin.cif
# energy = 0.667168
#FD = 26.63 T-atoms/1000 Angstroms^3

_cell_length_a           9.7920
_cell_length_b           9.7920
_cell_length_c           9.7920
_cell_angle_alpha        116.4109
_cell_angle_beta         116.4109
_cell_angle_gamma        116.4109
_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 0.95135 0.76651 0.51227
O O_11_1 0.88440 0.88440 0.45407
O O_12_1 0.68483 0.50103 0.34641
O O_12_2 0.99945 0.82134 0.22053
O O_12_3 0.64445 0.41762 0.00991
Si Si2 0.48993 0.30900 0.04130
O O_22_1 0.38135 0.38135 0.00050

_iza_sc_Energy_eV_TO2 = 0.667168

_iza_sc_FrameworkDensity = 26.625507

_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 9.791999559 2.031754359 0.951346431 0.766509135 0.512271115 0.489929367 0.308999690 0.041301174 0.884398276 0.454069236 0.684825539 0.501029649 0.346413829 0.999446505 0.821338448 0.220526759 0.644447591 0.417618034 0.009906297 0.381349858 0.000496911 0.667168066
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 47 0
# 0 0 1
# 0 9 1
# 0 17 1
# 1 47 1

Viewer

160-2_2_518 Dupes Run TOTOPOL

CIF file