Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_87_3_660143_bgbmin.cif
# energy = 0.272516
#FD = 24.05 T-atoms/1000 Angstroms^3

_cell_length_a           10.2938
_cell_length_b           10.2938
_cell_length_c           18.8347
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m'
_symmetry_Int_Tables_number 87

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05191 0.35152 0.07723
O O_11_1 0.50000 0.00000 0.08092
O O_11_2 0.01139 0.28217 0.00000
O O_12_1 0.19815 0.34960 0.08438
O O_13_1 0.03221 0.27788 0.15343
Si Si2 0.32710 0.41584 0.08191
O O_22_1 0.32778 0.55990 0.11515
O O_22_2 0.34650 0.42560 0.00000
Si Si3 0.11440 0.33796 0.22649
O O_33_1 0.25000 0.25000 0.25000
O O_33_2 -0.00690 0.34372 0.28409

_iza_sc_Energy_eV_TO2 = 0.272516

_iza_sc_FrameworkDensity = 24.050995

_iza_sc_avgTD10 = 1009.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 36 61 93 127 173 223 281 341 415 500 580 656 
1 4 8 15 27 46 78 116 148 193 259 322 373 440 538 638 
1 4 11 25 47 68 98 141 185 234 290 365 435 501 585 686

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.7_{2}.10_{2}.0
4.4.4.7.4.7
4.7.5.7.5.8

#MMJT_TO_anneal_parms 28 10.293778291 18.834694182 0.051910699 0.351524131 0.077230771 0.327101688 0.415844287 0.081906683 0.114396647 0.337958974 0.226490637 0.080915666 0.011392416 0.282165349 0.198147481 0.349598125 0.084384890 0.032207842 0.277880303 0.153425720 0.327781543 0.559903221 0.115145679 0.346498746 0.425598165 -0.006897902 0.343716282 0.284087024 0.272516097
# Graph Descriptor
# 87
# 3
# 0 0 0 
# 8
# 0 2 0
# 0 14 0
# 0 0 1
# 0 0 2
# 1 6 1
# 1 14 1
# 2 13 2
# 2 22 2

Viewer

87_3_660143 Dupes Run TOTOPOL

CIF file