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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_355992_bgbmin.cif
# energy = 0.143652
#FD = 22.61 T-atoms/1000 Angstroms^3

_cell_length_a           8.0718
_cell_length_b           8.0718
_cell_length_c           21.7252
_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 0.18461 0.42776 0.00140
O O_11_1 0.00000 0.50000 0.01803
O O_11_2 0.22502 0.22502 0.00000
O O_12_1 0.30241 0.50759 0.05303
O O_12_2 0.48836 0.76841 0.06424
Si Si2 0.29807 0.70485 0.06184
O O_22_1 0.20035 0.75000 0.12500
O O_22_2 0.21450 0.78550 0.00000

_iza_sc_Energy_eV_TO2 = 0.143652

_iza_sc_FrameworkDensity = 22.607128

_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 8.071804752 21.725175446 0.184613589 0.427758930 0.001400294 0.298070183 0.704848926 0.061843683 0.018026279 0.225016653 0.302410033 0.507593059 0.053033889 0.488363482 0.768414199 0.064241364 0.200349814 0.785502596 0.143651528
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 0 1
# 0 22 1
# 1 14 1
# 1 22 1

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98_2_355992 Dupes Run TOTOPOL

CIF file