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CIF file

# This CIF file was created by TO_anneal version 1.007

data_213_1_133_bgbmin.cif
# energy = 4.629859
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.9632
_cell_length_b           8.9632
_cell_length_c           8.9632
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 3 2'
_symmetry_Int_Tables_number 213

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24229 0.54918 0.21789
O O_11_1 0.40056 0.40056 0.12525
O O_11_2 0.14345 0.60655 0.37500
O O_11_3 0.37500 0.52111 0.22889

_iza_sc_Energy_eV_TO2 = 4.629859

_iza_sc_FrameworkDensity = 33.329394

_iza_sc_avgTD10 = 1053.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 57 90 135 182 238 290 365 436 510 599 693

loop_
_iza_sc_VertexSymbols
3.9_{4}.4.9_{4}.4.11_{5}

#MMJT_TO_anneal_parms 9 8.963162553 0.242285101 0.549181594 0.217889276 0.400555629 0.400555672 0.125254392 0.606545623 0.228893495 4.629858567
# Graph Descriptor
# 213
# 1
# 0 
# 3
# 0 12 0
# 0 26 0
# 0 43 0

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213_1_133 Dupes Run TOTOPOL

CIF file