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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_498_bgbmin.cif
# energy = 1.527165
#FD = 30.37 T-atoms/1000 Angstroms^3

_cell_length_a           11.6478
_cell_length_b           11.6478
_cell_length_c           11.6478
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.09563 0.00571 0.12125
O O_11_1 -0.03332 0.00000 0.25000
O O_11_2 0.00266 -0.08006 0.07862
O O_11_3 -0.24077 0.00923 0.12500

_iza_sc_Energy_eV_TO2 = 1.527165

_iza_sc_FrameworkDensity = 30.374496

_iza_sc_avgTD10 = 1022.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 39 61 96 130 166 218 274 332 392 470 559 636

loop_
_iza_sc_VertexSymbols
3.6.6.6.8_{2}.8_{2}

#MMJT_TO_anneal_parms 9 11.647803926 -0.095631713 0.005711636 0.121251692 -0.033315846 0.002661434 -0.080060263 0.078619829 0.009229207 1.527164566
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 4 0
# 0 5 0
# 0 21 0

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214_1_498 Dupes Run TOTOPOL

CIF file