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CIF file

# This CIF file was created by TO_anneal version 1.006

data_215_2_89_bgbmin.cif
# energy = 0.206168
#FD = 18.28 T-atoms/1000 Angstroms^3

_cell_length_a           12.5340
_cell_length_b           12.5340
_cell_length_c           12.5340
_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 0.34096 0.17264 0.00000
O O_11_1 0.22285 0.22285 0.00000
O O_11_2 0.33308 0.07510 0.07510
O O_11_3 0.62642 0.12001 0.12001
O O_12_1 0.42264 0.25986 0.05944
Si Si2 0.50000 0.34388 0.00000
O O_22_1 0.57874 0.42126 0.07255

_iza_sc_Energy_eV_TO2 = 0.206168

_iza_sc_FrameworkDensity = 18.282323

_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 12.534019768 0.340960774 0.172641398 0.000000098 0.343880317 0.222850861 0.000000044 0.333081065 0.075104472 0.626418294 0.120010799 0.422642832 0.259858978 0.059440552 0.421261042 0.072553866 0.206167824
# Graph Descriptor
# 215
# 2
# 0 2 
# 5
# 0 52 0
# 0 70 0
# 0 81 0
# 0 0 1
# 1 52 1

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215_2_89 Dupes Run TOTOPOL

CIF file