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CIF file

# This CIF file was created by TO_anneal version 1.009

data_72_2_3541_bgbmin.cif
# energy = 0.014482
#FD = 18.27 T-atoms/1000 Angstroms^3

_cell_length_a           14.1095
_cell_length_b           13.9093
_cell_length_c           8.9263
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I b a m'
_symmetry_Int_Tables_number 72

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10527 0.28150 0.17968
O O_11_1 0.00000 0.27427 0.25000
O O_11_2 0.09779 0.29368 0.00000
O O_12_1 0.16327 0.18479 0.21976
O O_12_2 0.15956 0.37376 0.24997
Si Si2 0.23764 0.10040 0.17966
O O_22_1 0.20009 0.00000 0.25000
O O_22_2 0.24698 0.08970 0.00000

_iza_sc_Energy_eV_TO2 = 0.014482

_iza_sc_FrameworkDensity = 18.266935

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 21 14.109451435 13.909293820 8.926250668 0.105273315 0.281500804 0.179681996 0.237642234 0.100403789 0.179661793 0.274269854 0.097786061 0.293676635 0.163273840 0.184789379 0.219764558 0.159557384 0.373757374 0.249972790 0.200088140 0.246982792 0.089695470 0.014481866
# Graph Descriptor
# 72
# 2
# 0 0 
# 6
# 0 9 0
# 0 17 0
# 0 0 1
# 0 16 1
# 1 10 1
# 1 17 1

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72_2_3541 Dupes Run TOTOPOL

CIF file