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CIF file

# This CIF file was created by TO_anneal version 1.009

data_21_2_91792_bgbmin.cif
# energy = 0.860254
#FD = 22.47 T-atoms/1000 Angstroms^3

_cell_length_a           8.7233
_cell_length_b           11.5579
_cell_length_c           7.0618
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 2'
_symmetry_Int_Tables_number 21

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16687 0.04124 0.71464
O O_11_1 0.00000 0.00000 0.79683
O O_11_2 0.20910 0.00000 0.50000
O O_12_1 0.24995 0.35950 0.83168
O O_12_2 0.19120 0.49999 0.82618
Si Si2 0.17799 0.36702 0.05032
O O_22_1 0.25000 0.25000 0.16044
O O_22_2 0.00000 0.34048 1.00000

_iza_sc_Energy_eV_TO2 = 0.860254

_iza_sc_FrameworkDensity = 22.471962

_iza_sc_avgTD10 = 882.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510

loop_
_iza_sc_VertexSymbols
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 19 8.723303900 11.557947563 7.061830238 0.166867293 0.041237377 0.714641553 0.177993043 0.367016689 0.050321625 0.796834616 0.209103495 0.249954002 0.359499640 0.831676276 0.191198831 0.499993677 0.826179150 0.160441145 0.340475380 0.860254118
# Graph Descriptor
# 21
# 2
# 0 0 
# 6
# 0 3 0
# 0 22 0
# 0 10 1
# 0 19 1
# 1 9 1
# 1 12 1

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21_2_91792 Dupes Run TOTOPOL

CIF file