Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_194_3_2000_bgbmin.cif
# energy = 0.644119
#FD = 20.64 T-atoms/1000 Angstroms^3

_cell_length_a           12.4795
_cell_length_b           12.4795
_cell_length_c           21.5484
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32955 0.42756 0.00000
O O_11_1 0.28360 0.28360 0.00000
O O_11_2 0.45045 0.54955 0.02508
O O_11_3 0.23181 0.46362 0.00008
O O_12_1 0.40581 0.34962 0.07578
Si Si2 0.33999 0.40839 0.12523
O O_22_1 0.44500 0.55500 0.14080
O O_22_2 0.19576 0.39152 0.11132
O O_23_1 0.32515 0.33586 0.18895
Si Si3 0.25519 0.25705 0.25000
O O_33_1 0.11270 0.22541 0.25000
O O_33_2 0.25851 0.12925 0.25000

_iza_sc_Energy_eV_TO2 = 0.644119

_iza_sc_FrameworkDensity = 20.644904

_iza_sc_avgTD10 = 815.400

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 53 76 103 135 170 210 254 301 353 408 470 
1 4 10 20 34 54 78 104 134 168 209 254 301 353 408 469 
1 4 10 20 34 52 74 102 136 172 208 248 296 350 408 468

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.4.6.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 27 12.479468285 21.548427634 0.329547148 0.427564647 0.000001483 0.339989832 0.408393124 0.125233942 0.255194299 0.257047342 0.283596172 0.549545083 0.025077376 0.463618913 0.000075163 0.405809343 0.349617749 0.075776413 0.555002075 0.140796125 0.391516843 0.111324182 0.325149428 0.335861217 0.188950989 0.225406138 0.129253860 0.644118879
# Graph Descriptor
# 194
# 3
# 0 0 10 
# 9
# 0 7 0
# 0 34 0
# 0 35 0
# 0 7 1
# 1 34 1
# 1 35 1
# 1 0 2
# 2 16 2
# 2 18 2

Viewer

194_3_2000 Dupes Run TOTOPOL

CIF file