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CIF file

# This CIF file was created by TO_anneal version 1.007

data_197_1_562_bgbmin.cif
# energy = 2.173697
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.9628
_cell_length_b           8.9628
_cell_length_c           8.9628
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 2 3'
_symmetry_Int_Tables_number 197

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.74167 0.25833 0.00000
O O_11_1 0.38137 0.32976 0.12162
O O_11_2 0.59815 0.40185 0.24697

_iza_sc_Energy_eV_TO2 = 2.173697

_iza_sc_FrameworkDensity = 33.333317

_iza_sc_avgTD10 = 1232.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 43 76 108 156 206 270 335 411 496 594 686 800

loop_
_iza_sc_VertexSymbols
3.6.6.6.8.8

#MMJT_TO_anneal_parms 10 8.962810992 0.741669894 0.258329569 0.000000717 0.381372844 0.329762898 0.121620478 0.598154221 0.401845705 0.246974365 2.173696955
# Graph Descriptor
# 197
# 1
# 0 
# 2
# 0 36 0
# 0 42 0

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197_1_562 Dupes Run TOTOPOL

CIF file