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CIF file

# This CIF file was created by the TO_anneal program

data_206_1_152p_bgbmin.cif
# energy = 0.567369
#FD = 19.61 T-atoms/1000 Angstroms^3

_cell_length_a           13.4766
_cell_length_b           13.4766
_cell_length_c           13.4766
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'I a -3'
_symmetry_Int_Tables_number 206

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16736 0.38863 0.10547
O O_11_1 0.28629 0.37962 0.12037
O O_11_2 0.10882 0.34992 -0.00014

_iza_sc_Energy_eV_TO2 = 0.567369

_iza_sc_FrameworkDensity = 19.610875

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540

loop_
_iza_sc_VertexSymbols
4.4.6.6.8_{4}.8_{4}

#MMJT_TO_anneal_parms 10 13.476633739 0.167363167 0.388631356 0.105467881 0.286290738 0.379617487 0.120374341 0.391175973 0.349921505 0.000139783 0.567368618
# Graph Descriptor
# 206
# 1
# 0 
# 2
# 0 45 0
# 0 52 0

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206_1_152p Dupes Run TOTOPOL

CIF file