Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_70837_bgbmin.cif
# energy = 0.160999
#FD = 29.64 T-atoms/1000 Angstroms^3

_cell_length_a           7.6774
_cell_length_b           7.6774
_cell_length_c           7.9326
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41251 0.28053 0.17135
O O_11_1 0.38944 0.38944 1.00000
O O_12_1 0.60747 0.24730 0.58652
O O_12_2 0.27486 0.27486 0.32280
O O_12_3 0.31448 0.04446 0.14177
Si Si2 0.37771 0.12806 0.66175
O O_22_1 0.35485 0.00000 0.83333

_iza_sc_Energy_eV_TO2 = 0.160999

_iza_sc_FrameworkDensity = 29.635014

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680 
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.7_{3}.7.10_{15}
4.7_{2}.4.7_{3}.7.10_{15}

#MMJT_TO_anneal_parms 19 7.677427682 7.932571833 0.412510270 0.280526241 0.171348148 0.377707501 0.128059675 0.661751354 0.389440536 0.607472801 0.247301984 0.586520406 0.274862628 0.274861551 0.322795494 0.314479913 0.044458644 0.141766450 0.354850136 0.160999460
# Graph Descriptor
# 152
# 2
# 0 0 
# 5
# 0 11 0
# 0 10 1
# 0 12 1
# 0 14 1
# 1 15 1

Viewer

152_2_70837 Dupes Run TOTOPOL

CIF file