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CIF file

# This CIF file was created by TO_anneal version 1.009

data_82_2_8345_bgbmin.cif
# energy = 0.261202
#FD = 26.09 T-atoms/1000 Angstroms^3

_cell_length_a           6.5339
_cell_length_b           6.5339
_cell_length_c           14.3638
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4'
_symmetry_Int_Tables_number 82

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22023 0.08123 0.21851
O O_11_1 0.50000 0.50000 0.24420
O O_11_2 0.36463 0.17231 0.30131
O O_12_1 0.21001 0.25140 0.12647
Si Si2 0.22158 0.41991 0.03382
O O_22_1 0.00000 0.50000 0.00002
O O_22_2 0.13829 0.17128 0.44930

_iza_sc_Energy_eV_TO2 = 0.261202

_iza_sc_FrameworkDensity = 26.092314

_iza_sc_avgTD10 = 1410.000

loop_
_iza_sc_CoordinationSequence
1 4 11 30 52 88 130 183 240 299 372 454 549 645 742 855 
1 4 11 30 52 88 130 183 240 299 372 454 549 645 742 855

loop_
_iza_sc_VertexSymbols
4.7_{3}.7.7.7_{4}.7_{4}
4.7_{3}.7.7.7_{4}.7_{4}

#MMJT_TO_anneal_parms 19 6.533850985 14.363786126 0.220233398 0.081226059 0.218514580 0.221578042 0.419908834 0.033817027 0.244204032 0.364628286 0.172306494 0.301312828 0.210010499 0.251404870 0.126472830 0.000017148 0.138286616 0.171278130 0.449298172 0.261202031
# Graph Descriptor
# 82
# 2
# 0 0 
# 5
# 0 9 0
# 0 19 0
# 0 0 1
# 1 10 1
# 1 17 1

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82_2_8345 Dupes Run TOTOPOL

CIF file