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CIF file

# This CIF file was created by TO_anneal version 1.007

data_212_1_53_bgbmin.cif
# energy = 2.181052
#FD = 30.58 T-atoms/1000 Angstroms^3

_cell_length_a           9.2243
_cell_length_b           9.2243
_cell_length_c           9.2243
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 3 2'
_symmetry_Int_Tables_number 212

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11081 0.12713 -0.12713
O O_11_1 0.25731 0.24840 0.11315
O O_11_2 0.23227 0.41659 -0.02342

_iza_sc_Energy_eV_TO2 = 2.181052

_iza_sc_FrameworkDensity = 30.578600

_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 9.224253153 0.110808996 0.127133506 -0.127133421 0.257309514 0.248404744 0.113150097 0.232266694 0.416589291 -0.023419079 2.181052370
# Graph Descriptor
# 212
# 1
# 0 
# 2
# 0 7 0
# 0 41 0

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212_1_53 Dupes Run TOTOPOL

CIF file