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CIF file

# This CIF file was created by the TO_anneal program

data_217_2_217p_bgbmin.cif
# energy = 0.144719
#FD = 23.28 T-atoms/1000 Angstroms^3

_cell_length_a         16.0371
_cell_length_b           16.0371
_cell_length_c           16.0371
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'I -4 3 m'
_symmetry_Int_Tables_number 217

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si0 0.49813 0.37641 0.12388
O O_00_1 0.43644, 0.43644, 0.17926
O O_00_2 0.56207, 0.43793, 0.07072
O O_01_3 0.43822, 0.31172, 0.07225
O O_01_4 0.55645, 0.31371, 0.17702
Si Si1 0.37283 0.24811 0.12062
O O_11_1 0.30446, 0.30446, 0.16785
O O_11_2 0.41933, 0.19052, 0.19052

_iza_sc_Energy_eV_TO2 = 0.144719

_iza_sc_FrameworkDensity = 23.275068

_iza_sc_avgTD10 = 854.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 53 73 101 139 179 222 278 344 410 472 538 
1 4 10 19 33 54 80 110 144 185 233 284 340 408 489 573

loop_
_iza_sc_VertexSymbols
4.4.4.6.10_{2}.10_{2}
4.4.6.6.6.8
# Graph Descriptor
# 217
# 2
# 0 0 
# 6
# 0 50 0
# 0 54 0
# 0 0 1
# 0 91 1
# 1 50 1
# 1 67 1

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217_2_217p Dupes Run TOTOPOL

CIF file