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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_255836_bgbmin.cif
# energy = 0.018893
#FD = 21.37 T-atoms/1000 Angstroms^3

_cell_length_a           6.8621
_cell_length_b           6.0315
_cell_length_c           10.3762
_cell_angle_alpha        90.0000
_cell_angle_beta         139.1707
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00045 0.19440 0.10730
O O_11_1 0.00000 0.08483 0.25000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.29405 0.34543 0.23784
O O_12_2 0.29391 0.65426 0.05540
Si Si2 0.50000 0.50024 0.25000

_iza_sc_Energy_eV_TO2 = 0.018893

_iza_sc_FrameworkDensity = 21.368706

_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 15 6.862105011 6.031529762 10.376206251 2.428987709 0.000453477 0.194398563 0.107300756 0.500240882 0.084828238 0.294051003 0.345434418 0.237840287 0.293908510 0.654260531 0.055398398 0.018892993
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 3 0
# 0 9 0
# 0 0 1
# 0 11 1

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13_2_255836 Dupes Run TOTOPOL

CIF file