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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_193970_bgbmin.cif
# energy = 0.530845
#FD = 28.82 T-atoms/1000 Angstroms^3

_cell_length_a           6.8828
_cell_length_b           6.8828
_cell_length_c           23.4402
_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 0.15622 0.12625 0.08499
O O_11_1 0.00000 1.00000 0.05136
O O_11_2 0.02043 0.25000 0.12500
O O_12_1 0.29387 0.26935 0.05110
O O_12_2 0.29224 0.00000 0.12500
Si Si2 0.24114 0.49706 0.05274
O O_22_1 0.00000 0.50000 0.04061
O O_22_2 0.36709 0.63291 0.00000

_iza_sc_Energy_eV_TO2 = 0.530845

_iza_sc_FrameworkDensity = 28.817378

_iza_sc_avgTD10 = 1112.500

loop_
_iza_sc_CoordinationSequence
1 4 7 13 25 45 80 133 198 269 329 407 477 564 680 794 
1 4 8 14 25 46 83 137 200 268 335 400 484 581 675 776

loop_
_iza_sc_VertexSymbols
3.4.3.12.16_{18}.0
3.12.4.14_{2}.12.16_{18}

#MMJT_TO_anneal_parms 18 6.882829516 23.440209658 0.156216406 0.126251168 0.084992830 0.241144447 0.497060504 0.052742151 0.051360937 0.020430809 0.293871523 0.269346358 0.051100257 0.292240243 0.000000055 0.124999368 0.040614560 0.632914000 0.530844960
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 3 0
# 0 13 0
# 0 0 1
# 0 13 1
# 1 4 1
# 1 22 1

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98_2_193970 Dupes Run TOTOPOL

CIF file