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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_1195_bgbmin.cif
# energy = 1.721707
#FD = 23.11 T-atoms/1000 Angstroms^3

_cell_length_a           12.7586
_cell_length_b           12.7586
_cell_length_c           12.7586
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.25343 0.09384 0.22228
O O_11_1 -0.05299 -0.07275 0.05188
O O_11_2 -0.17496 0.07504 0.12500
O O_11_3 -0.18543 -0.12500 0.06457

_iza_sc_Energy_eV_TO2 = 1.721707

_iza_sc_FrameworkDensity = 23.111983

_iza_sc_avgTD10 = 1197.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 42 72 113 155 198 262 317 385 453 550 624 719

loop_
_iza_sc_VertexSymbols
3.6.6.6.8_{2}.12_{10}

#MMJT_TO_anneal_parms 9 12.758550725 -0.253432794 0.093842901 0.222275698 -0.052987458 -0.072749527 0.051878751 0.075040785 0.064573984 1.721707462
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 11 0
# 0 21 0
# 0 33 0

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214_1_1195 Dupes Run TOTOPOL

CIF file