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CIF file

# This CIF file was created by TO_anneal version 1.006

data_215_2_86_bgbmin.cif
# energy = 0.093560
#FD = 20.57 T-atoms/1000 Angstroms^3

_cell_length_a           12.0517
_cell_length_b           12.0517
_cell_length_c           12.0517
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 3 m'
_symmetry_Int_Tables_number 215

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49790 0.33174 0.16491
O O_11_1 0.40920 0.40920 0.22856
O O_11_2 0.58908 0.41092 0.10251
O O_11_3 0.56118 0.25628 0.25628
O O_12_1 0.43004 0.24838 0.07783
Si Si2 0.50000 0.16369 0.00000
O O_22_1 0.57265 0.08324 0.08324

_iza_sc_Energy_eV_TO2 = 0.093560

_iza_sc_FrameworkDensity = 20.566365

_iza_sc_avgTD10 = 774.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 71 100 133 167 202 242 292 352 416 477 
1 4 9 18 31 46 64 86 117 162 213 256 288 322 373 444

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.4.6_{2}.12_{2}.12_{2}

#MMJT_TO_anneal_parms 16 12.051700262 0.497895752 0.331738414 0.164910644 0.163694124 0.409200609 0.228557857 0.410924107 0.102506780 0.561176951 0.256282394 0.430035936 0.248379016 0.077830182 0.572646843 0.083242164 0.093559601
# Graph Descriptor
# 215
# 2
# 0 2 
# 5
# 0 52 0
# 0 59 0
# 0 70 0
# 0 0 1
# 1 70 1

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215_2_86 Dupes Run TOTOPOL

CIF file