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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_84952_bgbmin.cif
# energy = 0.004111
#FD = 21.07 T-atoms/1000 Angstroms^3

_cell_length_a           18.5357
_cell_length_b           7.2688
_cell_length_c           16.9067
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30370 0.02322 0.08792
O O_11_1 0.23002 0.50000 0.00000
O O_12_1 0.33937 0.22609 0.09712
O O_12_2 0.24032 0.00006 0.15309
O O_13_1 0.13520 0.36748 0.10064
Si Si2 0.33584 0.39214 0.16142
O O_22_1 0.34281 0.30833 0.25000
O O_23_1 0.09809 0.03374 0.14598
Si Si3 0.08332 0.25145 0.15898
O O_33_1 0.10041 0.30625 0.25000
O O_33_2 0.00000 0.29882 0.13864

_iza_sc_Energy_eV_TO2 = 0.004111

_iza_sc_FrameworkDensity = 21.072270

_iza_sc_avgTD10 = 983.333

loop_
_iza_sc_CoordinationSequence
1 4 12 24 38 64 94 127 159 204 258 313 362 425 497 576 
1 4 11 22 39 65 91 118 163 212 254 300 367 437 496 559 
1 4 10 23 42 63 90 124 162 208 258 304 360 431 498 565

loop_
_iza_sc_VertexSymbols
5.6.5.8.6.6
4.5.5.6_{2}.6_{2}.8
4.5.4.8_{2}.6_{2}.8

#MMJT_TO_anneal_parms 31 18.535696867 7.268779417 16.906725888 0.303698314 0.023215350 0.087923409 0.335838208 0.392144308 0.161418409 0.083318783 0.251446720 0.158981450 0.230020283 0.339371308 0.226093564 0.097117196 0.240324840 0.000059824 0.153092387 0.135201877 0.367478258 0.100637236 0.342810377 0.308328623 0.098093242 0.033742108 0.145981910 0.100407727 0.306245316 0.298816046 0.138638534 0.004110941
# Graph Descriptor
# 63
# 3
# 0 0 0 
# 8
# 0 9 0
# 0 0 1
# 0 26 1
# 0 26 2
# 1 18 1
# 1 25 2
# 2 18 2
# 2 23 2

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63_3_84952 Dupes Run TOTOPOL

CIF file