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CIF file

# This CIF file was created by TO_anneal version 1.007

data_213_1_96_bgbmin.cif
# energy = 3.742561
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.9630
_cell_length_b           8.9630
_cell_length_c           8.9630
_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 0.05622 0.43959 0.34619
O O_11_1 0.24011 0.62367 0.25519
O O_11_2 0.20807 0.54193 0.37500
O O_11_3 -0.01396 0.23604 0.12500

_iza_sc_Energy_eV_TO2 = 3.742561

_iza_sc_FrameworkDensity = 33.331280

_iza_sc_avgTD10 = 750.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 38 64 98 119 164 219 256 320 392 443 522

loop_
_iza_sc_VertexSymbols
3.14_{12}.4.4.14_{6}.14_{6}

#MMJT_TO_anneal_parms 9 8.962993514 0.056220033 0.439592768 0.346188538 0.240114934 0.623673367 0.255189266 0.541934806 0.236043289 3.742561472
# Graph Descriptor
# 213
# 1
# 0 
# 3
# 0 10 0
# 0 26 0
# 0 37 0

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213_1_96 Dupes Run TOTOPOL

CIF file