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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_357865_bgbmin.cif
# energy = 0.175777
#FD = 21.40 T-atoms/1000 Angstroms^3

_cell_length_a           8.2327
_cell_length_b           8.2327
_cell_length_c           22.0637
_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 0.07752 0.31549 0.00142
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.27722 0.27722 0.00000
O O_12_1 0.00000 0.23546 0.06157
O O_12_2 0.22350 0.99680 0.05562
Si Si2 0.19493 0.80447 0.06170
O O_22_1 0.27992 0.75000 0.12500
O O_22_2 0.27509 0.72491 0.00000

_iza_sc_Energy_eV_TO2 = 0.175777

_iza_sc_FrameworkDensity = 21.398681

_iza_sc_avgTD10 = 937.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 58 87 119 155 205 252 317 383 452 531 610 
1 4 8 18 36 58 78 115 153 206 254 304 384 463 530 594

loop_
_iza_sc_VertexSymbols
3.10_{7}.6_{2}.8_{2}.6_{2}.10_{6}
3.8.3.8_{3}.6_{2}.0

#MMJT_TO_anneal_parms 18 8.232696149 22.063722993 0.077517796 0.315492712 0.001423855 0.194930051 0.804474189 0.061697278 0.000001819 0.277215487 0.000000494 0.235460596 0.061569691 0.223503795 0.996798446 0.055620661 0.279922496 0.724911140 0.175776663
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 4 1
# 0 17 1
# 1 14 1
# 1 22 1

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98_2_357865 Dupes Run TOTOPOL

CIF file