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CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_108306_bgbmin.cif
# energy = 0.021250
#FD = 21.36 T-atoms/1000 Angstroms^3

_cell_length_a           10.3668
_cell_length_b           8.9853
_cell_length_c           6.0301
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.25000 0.50000
O O_12_1 0.09141 0.14736 0.34577
O O_13_1 0.09141 0.35264 0.65423
Si Si2 0.10703 0.00000 0.19440
O O_22_1 0.25000 0.00000 0.08467
O O_22_2 0.00000 0.00000 1.00000
Si Si3 0.10702 0.50000 0.80560
O O_33_1 0.25000 0.50000 0.91532
O O_33_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.021250

_iza_sc_FrameworkDensity = 21.363853

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568 
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.8_{8}.6.6.6.6
4.8_{8}.6.6.6.6

#MMJT_TO_anneal_parms 16 10.366782555 8.985332643 6.030086001 0.249999803 0.107025289 0.194402083 0.107024611 0.805596617 0.091410284 0.147357434 0.345772022 0.091408983 0.352642903 0.654228732 0.084670187 0.915324765 0.021250103
# Graph Descriptor
# 51
# 3
# 4 12 13 
# 6
# 0 0 1
# 0 0 2
# 1 3 1
# 1 9 1
# 2 6 2
# 2 11 2

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51_3_108306 Dupes Run TOTOPOL

CIF file