Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_188_2_2449_bgbmin.cif
# energy = 0.004449
#FD = 19.96 T-atoms/1000 Angstroms^3

_cell_length_a           8.5156
_cell_length_b           8.5156
_cell_length_c           19.1481
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 c 2'
_symmetry_Int_Tables_number 188

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46699 0.33348 0.17329
O O_11_1 0.48806 0.15487 0.16537
O O_11_2 0.38574 0.33354 0.25000
O O_12_1 0.33333 0.33345 0.11294
Si Si2 0.33326 0.33331 0.02819
O O_22_1 0.53846 0.07693 0.00000
O O_22_2 0.20519 0.41039 0.00000
O O_22_3 0.25621 0.12811 0.00000

_iza_sc_Energy_eV_TO2 = 0.004449

_iza_sc_FrameworkDensity = 19.958515

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}

#MMJT_TO_anneal_parms 19 8.515558541 19.148118268 0.466989682 0.333479964 0.173289334 0.333262001 0.333314037 0.028190517 0.488059254 0.154871328 0.165367370 0.385739455 0.333537513 0.333325817 0.333452765 0.112943738 0.076926233 0.410385704 0.128105699 0.004449014
# Graph Descriptor
# 188
# 2
# 0 0 
# 6
# 0 2 0
# 0 7 0
# 0 0 1
# 1 17 1
# 1 18 1
# 1 20 1

Viewer

188_2_2449 Dupes Run TOTOPOL

CIF file