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CIF file

# This CIF file was created by TO_anneal version 1.007

data_216_1_1_bgbmin.cif
# energy = 0.000071
#FD = 19.18 T-atoms/1000 Angstroms^3

_cell_length_a           17.1067
_cell_length_b           17.1067
_cell_length_c           17.1067
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F -4 3 m'
_symmetry_Int_Tables_number 216

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25001 0.12500 0.00000
O O_11_1 0.17972 0.17972 -0.03235
O O_11_2 0.32030 0.17970 0.03238
O O_11_3 0.21767 0.07028 0.07028
O O_11_4 0.28239 0.07032 -0.07032

_iza_sc_Energy_eV_TO2 = 0.000071

_iza_sc_FrameworkDensity = 19.176554

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6

#MMJT_TO_anneal_parms 12 17.106725705 0.250010799 0.125001425 0.000002299 0.179717898 -0.032349531 0.179697221 0.032382142 0.217669429 0.070275328 0.282388840 -0.070316192 0.000070720
# Graph Descriptor
# 216
# 1
# 0 
# 4
# 0 35 0
# 0 38 0
# 0 47 0
# 0 57 0

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216_1_1 Dupes Run TOTOPOL

CIF file