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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_10332_bgbmin.cif
# energy = 0.205943
#FD = 23.24 T-atoms/1000 Angstroms^3

_cell_length_a           11.3344
_cell_length_b           11.3344
_cell_length_c           5.3580
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30519 0.38969 0.18771
O O_12_1 0.23993 0.26087 0.18040
O O_12_2 0.27178 0.01131 0.25014
O O_12_3 0.39706 0.37626 0.41693
O O_12_4 0.09249 0.13173 0.41658
Si Si2 0.18541 0.12643 0.18766

_iza_sc_Energy_eV_TO2 = 0.205943

_iza_sc_FrameworkDensity = 23.244424

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 20 11.334444264 5.357975614 0.305193998 0.389694833 0.187706860 0.185409807 0.126433563 0.187660310 0.239926318 0.260868645 0.180395902 0.271776267 0.011314132 0.250139030 0.397061948 0.376264563 0.416932056 0.092487680 0.131725277 0.416576133 0.205942709
# Graph Descriptor
# 114
# 2
# 0 0 
# 4
# 0 0 1
# 0 13 1
# 0 17 1
# 0 18 1

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114_2_10332 Dupes Run TOTOPOL

CIF file