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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_19949_bgbmin.cif
# energy = 0.866543
#FD = 23.26 T-atoms/1000 Angstroms^3

_cell_length_a           8.9763
_cell_length_b           8.9763
_cell_length_c           8.5374
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12447 0.45923 0.12293
O O_11_1 0.00000 0.37176 1.00000
O O_11_2 0.25959 0.50000 1.00000
O O_12_1 0.14219 0.32702 0.23106
O O_12_2 0.10919 0.40196 0.73752
Si Si2 0.00000 0.25901 0.31106
O O_22_1 0.00000 0.26098 0.50000
O O_22_2 0.10207 0.10207 0.74804

_iza_sc_Energy_eV_TO2 = 0.866543

_iza_sc_FrameworkDensity = 23.259638

_iza_sc_avgTD10 = 697.500

loop_
_iza_sc_CoordinationSequence
1 4 7 14 30 44 56 84 114 156 200 218 256 316 370 434 
1 4 9 15 24 40 61 89 119 144 179 225 271 322 369 411

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.4_{3}
4_{3}.8.6_{2}.10_{8}.6_{2}.10_{8}

#MMJT_TO_anneal_parms 19 8.976262475 8.537406085 0.124473991 0.459229106 0.122929283 0.000004624 0.259008107 0.311060657 0.371763039 0.259594240 0.142188650 0.327017621 0.231058529 0.109188606 0.401956798 0.737518397 0.260975155 0.102066852 0.748040521 0.866542994
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 24 0
# 0 33 0
# 0 0 1
# 0 6 1
# 1 25 1
# 1 36 1

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111_2_19949 Dupes Run TOTOPOL

CIF file