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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_30256_bgbmin.cif
# energy = 0.475375
#FD = 23.56 T-atoms/1000 Angstroms^3

_cell_length_a           8.6541
_cell_length_b           10.1186
_cell_length_c           11.1702
_cell_angle_alpha        90.0000
_cell_angle_beta         31.3819
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12842 0.15247 0.68280
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.27508 0.00000 0.58308
O O_12_1 0.22659 0.12689 0.10679
O O_12_2 0.32279 0.24992 0.23040
Si Si2 0.50000 0.18988 1.00000

_iza_sc_Energy_eV_TO2 = 0.475375

_iza_sc_FrameworkDensity = 23.559093

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568

loop_
_iza_sc_VertexSymbols
4.8_{8}.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 16 8.654109679 10.118567567 11.170185630 0.547717399 0.128424589 0.152466461 0.682797156 0.189877818 0.275083390 0.583081366 0.226585871 0.126893405 0.106788476 0.322785332 0.249922602 0.230403853 0.475375038
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 18 0
# 0 5 1
# 0 17 1

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12_2_30256 Dupes Run TOTOPOL

CIF file