Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_149_1_78_bgbmin.cif
# energy = 1.147920
#FD = 28.64 T-atoms/1000 Angstroms^3

_cell_length_a           7.8604
_cell_length_b           7.8604
_cell_length_c           3.9159
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 1 2'
_symmetry_Int_Tables_number 149

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30393 0.32591 0.17619
O O_11_1 0.51974 0.03947 0.00000
O O_11_2 0.21975 0.43950 0.00000
O O_11_3 0.17166 0.34333 0.50000
O O_11_4 0.22101 0.11050 0.00000

_iza_sc_Energy_eV_TO2 = 1.147920

_iza_sc_FrameworkDensity = 28.635284

_iza_sc_avgTD10 = 1358.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 52 85 126 171 228 292 360 435 526 619 712 819

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 9 7.860356579 3.915927416 0.303932566 0.325913192 0.176185205 0.039470777 0.439496506 0.343326686 0.110503327 1.147919899
# Graph Descriptor
# 149
# 1
# 0 
# 4
# 0 13 0
# 0 15 0
# 0 16 0
# 0 19 0

Viewer

149_1_78 Dupes Run TOTOPOL

CIF file