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CIF file

# This CIF file was created by TO_anneal version 1.007

data_213_1_143_bgbmin.cif
# energy = 4.529450
#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  '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 0.18111 0.53639 0.27326
O O_11_1 0.40843 0.42885 0.12415
O O_11_2 0.33391 0.33391 0.12544

_iza_sc_Energy_eV_TO2 = 4.529450

_iza_sc_FrameworkDensity = 33.333242

_iza_sc_avgTD10 = 697.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 38 64 89 112 150 196 229 260 324 390 425

loop_
_iza_sc_VertexSymbols
3.14_{75}.4.4.14_{30}.14_{30}

#MMJT_TO_anneal_parms 10 8.962817714 0.181105312 0.536388765 0.273264188 0.408434393 0.428849984 0.124147562 0.333913410 0.333913449 0.125439290 4.529450297
# Graph Descriptor
# 213
# 1
# 0 
# 2
# 0 12 0
# 0 41 0

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213_1_143 Dupes Run TOTOPOL

CIF file