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CIF file

# This CIF file was created by TO_anneal version 1.009

data_205_2_60908_bgbmin.cif
# energy = 0.063811
#FD = 15.58 T-atoms/1000 Angstroms^3

_cell_length_a           14.5510
_cell_length_b           14.5510
_cell_length_c           14.5510
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_Int_Tables_number 205

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20290 0.34052 0.19837
O O_11_1 0.30375 0.29964 0.17570
O O_12_1 0.12774 0.30505 0.11983
O O_12_2 0.20099 0.45133 0.19976
Si Si2 0.12861 0.35208 0.01681
O O_22_1 0.15728 0.46130 0.03090

_iza_sc_Energy_eV_TO2 = 0.063811

_iza_sc_FrameworkDensity = 15.579724

_iza_sc_avgTD10 = 746.500

loop_
_iza_sc_CoordinationSequence
1 4 8 16 29 46 68 100 119 151 207 228 266 351 387 421 
1 4 8 15 28 52 66 91 126 160 193 231 288 334 384 429

loop_
_iza_sc_VertexSymbols
3.3.10.10.10_{2}.10_{2}
3.3.6.10_{2}.10.10

#MMJT_TO_anneal_parms 19 14.551033161 0.202901725 0.340515431 0.198365468 0.128609707 0.352080087 0.016809716 0.303748586 0.299637524 0.175699146 0.127737559 0.305048462 0.119825795 0.200992323 0.451329641 0.199759849 0.157276092 0.461304819 0.030901217 0.063811410
# Graph Descriptor
# 205
# 2
# 0 0 
# 4
# 0 7 0
# 0 0 1
# 0 49 1
# 1 43 1

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205_2_60908 Dupes Run TOTOPOL

CIF file