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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_30254_bgbmin.cif
# energy = 0.512751
#FD = 21.38 T-atoms/1000 Angstroms^3

_cell_length_a           27.4449
_cell_length_b           10.0224
_cell_length_c           6.3814
_cell_angle_alpha        90.0000
_cell_angle_beta         18.6449
_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 0.24637 0.15312 0.72001
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.18052 0.00000 0.93504
O O_12_1 0.40534 0.12926 0.19364
O O_12_2 0.35869 0.24997 0.70823
Si Si2 0.50000 0.19134 1.00000

_iza_sc_Energy_eV_TO2 = 0.512751

_iza_sc_FrameworkDensity = 21.384037

_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 27.444857824 10.022414071 6.381357751 0.325414784 0.246366122 0.153124623 0.720005381 0.191340125 0.180522460 0.935035338 0.405337476 0.129262520 0.193643887 0.358687586 0.249974397 0.708231854 0.512750775
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 18 0
# 0 2 1
# 0 25 1

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12_2_30254 Dupes Run TOTOPOL

CIF file