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CIF file

# This CIF file was created by TO_anneal version 1.009

data_113_2_798_bgbmin.cif
# energy = 0.000165
#FD = 22.30 T-atoms/1000 Angstroms^3

_cell_length_a           12.2636
_cell_length_b           12.2636
_cell_length_c           4.7706
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24986 0.07630 0.24970
O O_11_1 0.34691 0.15309 0.36936
O O_12_1 0.15227 0.15226 0.12960
O O_12_2 0.29690 0.00004 0.00002
O O_12_3 0.20334 0.00003 0.50008
Si Si2 0.07623 0.24988 0.24963
O O_22_1 0.15298 0.34702 0.36914

_iza_sc_Energy_eV_TO2 = 0.000165

_iza_sc_FrameworkDensity = 22.300493

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 21 12.263592468 4.770568145 0.249857783 0.076298861 0.249700826 0.076234523 0.249879519 0.249627968 0.153090814 0.369361875 0.152273396 0.152263110 0.129599557 0.296900404 0.000037250 0.000024248 0.203337603 0.000030161 0.500079381 0.347016103 0.369140694 0.000165402
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 36 0
# 0 0 1
# 0 12 1
# 0 13 1
# 1 36 1

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113_2_798 Dupes Run TOTOPOL

CIF file