Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_239519_bgbmin.cif
# energy = 0.112742
#FD = 17.38 T-atoms/1000 Angstroms^3

_cell_length_a           12.4421
_cell_length_b           20.8730
_cell_length_c           12.4096
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11834 0.07690 0.12666
O O_11_1 0.12551 0.09499 0.00000
O O_11_2 0.12692 0.00000 0.13921
O O_11_3 0.00000 0.10014 0.17255
O O_12_1 0.22218 0.10923 0.18800
Si Si2 0.25000 0.35756 0.30338
O O_23_1 0.12751 0.33381 0.31891
O O_23_2 0.32348 0.29432 0.30751
O O_24_1 0.20110 0.09659 0.39710
Si Si3 0.11916 0.26234 0.37523
O O_33_1 0.15391 0.26656 0.50000
O O_33_2 0.00000 0.23943 0.37610
Si Si4 0.12707 0.07714 0.50000
O O_44_1 0.00000 0.10558 0.50000
O O_44_2 0.11768 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.112742

_iza_sc_FrameworkDensity = 17.376134

_iza_sc_avgTD10 = 759.143

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 72 98 128 158 192 240 291 332 372 431 
1 4 11 18 31 49 72 96 125 159 194 237 285 331 383 440 
1 4 10 19 32 49 69 98 132 161 190 233 289 338 380 438 
1 4 11 20 27 43 73 99 117 147 198 246 281 325 377 428

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.4.10_{4}
4.6_{2}.5.6.5.10_{2}
4.4.5.6_{2}.5.12_{7}
4.5_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 38 12.442069693 20.873026029 12.409572484 0.118337431 0.076895960 0.126663662 0.249999964 0.357555621 0.303382183 0.119163786 0.262341507 0.375225262 0.127074202 0.077136845 0.125508897 0.094988744 0.126922270 0.139206801 0.100143937 0.172550251 0.222177878 0.109234371 0.187999566 0.127509359 0.333813746 0.318907510 0.323476411 0.294317381 0.307506949 0.201102150 0.096593815 0.397098571 0.153908997 0.266563663 0.239433973 0.376100390 0.105577388 0.117681430 0.112741752
# Graph Descriptor
# 65
# 4
# 0 0 0 17 
# 11
# 0 20 0
# 0 22 0
# 0 24 0
# 0 3 1
# 1 0 2
# 1 3 2
# 1 3 3
# 2 21 2
# 2 24 2
# 3 5 3
# 3 11 3

Viewer

65_4_239519 Dupes Run TOTOPOL

CIF file