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CIF file

# This CIF file was created by TO_anneal version 1.009

data_113_2_771_bgbmin.cif
# energy = 0.092635
#FD = 25.40 T-atoms/1000 Angstroms^3

_cell_length_a           11.7761
_cell_length_b           11.7761
_cell_length_c           4.5427
_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 0.17469 0.00001 0.36523
O O_11_1 0.11198 0.11194 0.50007
O O_12_1 0.00006 0.19119 0.00000
O O_12_2 0.00010 0.30145 0.49756
Si Si2 0.00007 0.31809 0.14517
O O_22_1 0.11301 0.38699 0.04599
O O_22_2 0.38731 0.11269 0.95370

_iza_sc_Energy_eV_TO2 = 0.092635

_iza_sc_FrameworkDensity = 25.398226

_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 11.776074516 4.542715208 0.174685634 0.000012607 0.365227445 0.000072787 0.318090777 0.145174126 0.111982912 0.111941423 0.500074084 0.000060156 0.191189945 0.000002145 0.000104567 0.301454777 0.497560322 0.386990671 0.045990781 0.112688058 0.953697808 0.092635173
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 13 0
# 0 12 1
# 0 13 1
# 1 36 1
# 1 42 1

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113_2_771 Dupes Run TOTOPOL

CIF file