Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_491_bgbmin.cif
# energy = 1.273534
#FD = 29.27 T-atoms/1000 Angstroms^3

_cell_length_a           6.6051
_cell_length_b           6.6051
_cell_length_c           10.8522
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43432 0.15488 0.37447
O O_11_1 0.50000 0.00000 0.28380
O O_11_2 0.21332 0.00000 1.00000
O O_11_3 0.60762 0.21525 1.00000
O O_11_4 0.60574 0.21149 0.50000

_iza_sc_Energy_eV_TO2 = 1.273534

_iza_sc_FrameworkDensity = 29.266306

_iza_sc_avgTD10 = 1324.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 75 114 168 226 291 367 448 544 647 751 867

loop_
_iza_sc_VertexSymbols
4.4.7.7_{2}.7_{3}.8

#MMJT_TO_anneal_parms 9 6.605132612 10.852245756 0.434320202 0.154883965 0.374473923 0.283802472 0.213324214 0.215245048 0.211488592 1.273534485
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 14 0
# 0 21 0
# 0 30 0
# 0 36 0

Viewer

180a_1_491 Dupes Run TOTOPOL

CIF file