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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_565849_bgbmin.cif
# energy = 0.563851
#FD = 25.93 T-atoms/1000 Angstroms^3

_cell_length_a           6.5663
_cell_length_b           6.5663
_cell_length_c           21.4685
_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 0.12942 0.32224 0.05325
O O_11_1 0.00000 0.50000 0.02508
O O_11_2 0.06662 0.25000 0.12500
O O_11_3 0.14585 0.14585 0.00000
O O_12_1 0.31606 0.45701 0.05324
Si Si2 0.50000 0.50000 0.09789
O O_22_1 0.46803 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.563851

_iza_sc_FrameworkDensity = 25.928069

_iza_sc_avgTD10 = 1306.333

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 79 117 162 219 284 363 445 540 637 746 856 
1 4 10 23 46 80 114 166 216 281 350 435 526 624 728 848

loop_
_iza_sc_VertexSymbols
4.7_{4}.6.6.6.7_{2}
4.4.6.6.6.7

#MMJT_TO_anneal_parms 13 6.566291060 21.468456194 0.129422822 0.322244595 0.053253289 0.097891062 0.025081767 0.066616698 0.145845179 0.316059990 0.457006177 0.053243443 0.468027494 0.563851490
# Graph Descriptor
# 98
# 2
# 0 5 
# 5
# 0 4 0
# 0 13 0
# 0 15 0
# 0 0 1
# 1 11 1

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98_2_565849 Dupes Run TOTOPOL

CIF file