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CIF file

# This CIF file was created by TO_anneal version 1.007

data_223_1_21_bgbmin.cif
# energy = 1.244253
#FD = 29.21 T-atoms/1000 Angstroms^3

_cell_length_a           11.8000
_cell_length_b           11.8000
_cell_length_c           11.8000
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m -3 n'
_symmetry_Int_Tables_number 223

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12905 0.33812 0.11382
O O_11_1 0.33535 0.25000 0.16465
O O_11_2 0.25000 0.39985 0.10015
O O_11_3 0.14071 0.24897 0.00000
O O_11_4 0.39547 0.10938 0.00000

_iza_sc_Energy_eV_TO2 = 1.244253

_iza_sc_FrameworkDensity = 29.214584

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 75 109 149 194 245 301 363 434 511 589 673

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.8_{2}.8_{2}

#MMJT_TO_anneal_parms 10 11.799959304 0.129049218 0.338115841 0.113823861 0.164650219 0.100145323 0.140708478 0.248974541 0.395467558 0.109376740 1.244253320
# Graph Descriptor
# 223
# 1
# 0 
# 4
# 0 21 0
# 0 25 0
# 0 38 0
# 0 41 0

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223_1_21 Dupes Run TOTOPOL

CIF file