Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_160-2_1_6_bgbmin.cif
# energy = 0.000105
#FD = 19.16 T-atoms/1000 Angstroms^3

_cell_length_a           7.4089
_cell_length_b           7.4089
_cell_length_c           7.4089
_cell_angle_alpha        109.4652
_cell_angle_beta         109.4652
_cell_angle_gamma        109.4652
_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 0.75096 0.25115 0.00111
O O_11_1 0.92483 0.50098 0.20647
O O_11_2 0.79618 0.79618 0.22022
O O_11_3 0.78182 0.07692 0.07692

_iza_sc_Energy_eV_TO2 = 0.000105

_iza_sc_FrameworkDensity = 19.160590

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6

#MMJT_TO_anneal_parms 12 7.408933367 1.910527705 0.750961293 0.251148880 0.001106209 0.924833893 0.500983921 0.206473454 0.796181047 0.220217269 0.781818348 0.076923525 0.000104553
# Graph Descriptor
# 160-2
# 1
# 0 
# 3
# 0 17 0
# 0 41 0
# 0 59 0

Viewer

160-2_1_6 Dupes Run TOTOPOL

CIF file