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CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_108650_bgbmin.cif
# energy = 0.773104
#FD = 29.27 T-atoms/1000 Angstroms^3

_cell_length_a           8.7353
_cell_length_b           10.6107
_cell_length_c           4.4227
_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 0.29416 0.50000
O O_12_1 0.09886 0.17555 0.39485
O O_13_1 0.10175 0.37093 -0.23870
Si Si2 0.25000 0.13478 0.23247
O O_22_1 0.25000 0.00000 0.05780
O O_23_1 0.25000 0.23917 0.05401
Si Si3 0.25000 0.37428 0.00000
O O_33_1 0.25000 0.50000 0.22916

_iza_sc_Energy_eV_TO2 = 0.773104

_iza_sc_FrameworkDensity = 29.273228

_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 18 8.735257388 10.610707737 4.422731463 0.294156510 0.134782236 0.232472055 0.374278497 0.000000013 0.098858478 0.175554744 0.394854741 0.101754919 0.370933422 -0.238701153 0.057800227 0.239166952 0.054012494 0.229163774 0.773104334
# Graph Descriptor
# 51
# 3
# 4 14 14 
# 5
# 0 0 1
# 0 1 2
# 1 3 1
# 1 0 2
# 2 6 2

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51_3_108650 Dupes Run TOTOPOL

CIF file