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CIF file

# This CIF file was created by TO_anneal version 1.009

data_57_2_11156_bgbmin.cif
# energy = 0.018702
#FD = 21.38 T-atoms/1000 Angstroms^3

_cell_length_a           6.0286
_cell_length_b           8.9774
_cell_length_c           10.3729
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c m'
_symmetry_Int_Tables_number 57

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19440 0.49947 0.10704
O O_11_1 0.00000 0.00000 0.00000
O O_11_2 0.08493 0.50113 0.25000
O O_12_1 0.34599 0.64552 0.09009
O O_12_2 0.34491 0.35156 0.09218
Si Si2 0.50000 0.75000 0.00000

_iza_sc_Energy_eV_TO2 = 0.018702

_iza_sc_FrameworkDensity = 21.375397

_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 6.028581071 8.977424080 10.372900625 0.194404966 0.499473506 0.107037038 0.499999938 0.084931037 0.501129503 0.345986059 0.645522587 0.090093048 0.344910472 0.351561757 0.092177327 0.018702230
# Graph Descriptor
# 57
# 2
# 0 2 
# 4
# 0 10 0
# 0 15 0
# 0 0 1
# 0 13 1

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57_2_11156 Dupes Run TOTOPOL

CIF file