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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_599465_bgbmin.cif
# energy = 0.905239
#FD = 29.49 T-atoms/1000 Angstroms^3

_cell_length_a           6.0429
_cell_length_b           6.0429
_cell_length_c           22.2865
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24441 0.41583 0.06365
O O_11_1 0.00000 0.50000 0.04413
O O_11_2 0.30276 0.25000 0.12500
O O_11_3 0.34232 0.34232 0.00000
O O_12_1 0.30518 0.65985 0.07772
Si Si2 0.12301 0.75000 0.12500
O O_22_1 0.00000 1.00000 0.09533

_iza_sc_Energy_eV_TO2 = 0.905239

_iza_sc_FrameworkDensity = 29.490564

_iza_sc_avgTD10 = 1610.333

loop_
_iza_sc_CoordinationSequence
1 4 11 23 48 95 149 218 282 354 442 535 637 752 874 997 
1 4 10 18 44 84 150 212 268 344 442 518 628 752 848 988

loop_
_iza_sc_VertexSymbols
4.8.5_{2}.11.5_{2}.11_{5}
4.4.5.5.5.5

#MMJT_TO_anneal_parms 13 6.042875141 22.286451467 0.244406751 0.415828657 0.063645013 0.123008952 0.044128020 0.302757840 0.342318108 0.305184019 0.659854035 0.077719997 0.095327182 0.905238728
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 4 0
# 0 13 0
# 0 15 0
# 0 0 1
# 1 4 1

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98_2_599465 Dupes Run TOTOPOL

CIF file