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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_30247_bgbmin.cif
# energy = 0.012251
#FD = 22.36 T-atoms/1000 Angstroms^3

_cell_length_a           8.7704
_cell_length_b           10.3966
_cell_length_c           5.8968
_cell_angle_alpha        90.0000
_cell_angle_beta         86.3156
_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 0.26982 0.14288 0.69438
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.26111 0.00000 0.58485
O O_12_1 0.43426 0.16107 0.80239
O O_12_2 0.13533 0.15827 0.89298
Si Si2 0.50000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.012251

_iza_sc_FrameworkDensity = 22.364045

_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 8.770393508 10.396592169 5.896839955 1.506491573 0.269818919 0.142881229 0.694376568 0.249999796 0.261106650 0.584846418 0.434263242 0.161073187 0.802388374 0.135334909 0.158267180 0.892977238 0.012251030
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 18 0
# 0 0 1
# 0 17 1

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12_2_30247 Dupes Run TOTOPOL

CIF file