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CIF file

# This CIF file was created by TO_anneal version 1.007

data_219_1_29_bgbmin.cif
# energy = 0.000141
#FD = 19.17 T-atoms/1000 Angstroms^3

_cell_length_a           17.1075
_cell_length_b           17.1075
_cell_length_c           17.1075
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F -4 3 c'
_symmetry_Int_Tables_number 219

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.12501 0.00001
O O_11_1 0.17971 0.17969 -0.03235
O O_11_2 0.28234 0.07031 -0.07029

_iza_sc_Energy_eV_TO2 = 0.000141

_iza_sc_FrameworkDensity = 19.174097

_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 10 17.107456349 0.250002985 0.125005034 0.000008308 0.179712739 0.179692995 -0.032347924 0.282337341 0.070308604 -0.070290537 0.000140578
# Graph Descriptor
# 219
# 1
# 0 
# 2
# 0 43 0
# 0 52 0

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219_1_29 Dupes Run TOTOPOL

CIF file