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CIF file

# This CIF file was created by TO_anneal version 1.011

data_227_3_3023_bgbmin.cif
# energy = 0.080223
#FD = 17.25 T-atoms/1000 Angstroms^3

_cell_length_a           19.9016
_cell_length_b           19.9016
_cell_length_c           19.9016
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d -3 m:1'
_symmetry_Int_Tables_number 227

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09167 0.09167 -0.09167
O O_12_1 0.04673 0.04673 -0.04673
O O_13_1 0.16944 0.07547 -0.07547
Si Si2 0.00000 0.00000 0.00000
Si Si3 0.24490 0.05773 -0.05773
O O_33_1 0.24765 0.00000 0.00000
O O_33_2 0.28194 0.12500 -0.03194

_iza_sc_Energy_eV_TO2 = 0.080223

_iza_sc_FrameworkDensity = 17.253417

_iza_sc_avgTD10 = 1049.118

loop_
_iza_sc_CoordinationSequence
1 4 12 24 39 66 103 130 168 216 274 334 405 459 528 631 
1 4 12 24 36 64 112 132 156 222 264 340 424 456 492 640 
1 4 12 25 43 68 95 133 177 223 274 334 398 471 546 627

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.5
5.5.5.5.5.5
5.5.5.5.5.6

#MMJT_TO_anneal_parms 9 19.901597006 -0.091673898 0.244903372 -0.057731697 -0.046732926 0.169437527 -0.075466801 0.247646616 -0.031943824 0.080223433
# Graph Descriptor
# 227
# 3
# 5 12 13 
# 4
# 0 0 1
# 0 0 2
# 2 5 2
# 2 22 2

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227_3_3023 Dupes Run TOTOPOL

CIF file