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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_17523_bgbmin.cif
# energy = 0.284255
#FD = 23.22 T-atoms/1000 Angstroms^3

_cell_length_a           12.9359
_cell_length_b           12.9359
_cell_length_c           4.1184
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07024 0.33853 0.23122
O O_11_1 0.00000 0.26102 1.00000
O O_11_2 0.00000 0.40124 0.50000
O O_12_1 0.15616 0.29462 0.45464
O O_12_2 0.14427 0.40046 0.98664
Si Si2 0.21928 0.38385 0.67482
O O_22_1 0.23494 0.50000 0.50000
O O_22_2 0.33108 0.33108 0.77715

_iza_sc_Energy_eV_TO2 = 0.284255

_iza_sc_FrameworkDensity = 23.216639

_iza_sc_avgTD10 = 954.500

loop_
_iza_sc_CoordinationSequence
1 4 9 20 37 58 82 112 154 206 267 322 355 400 495 614 
1 4 11 22 36 56 86 126 167 205 245 296 372 458 525 582

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.8.8_{6}
4.8.6.6.6.6

#MMJT_TO_anneal_parms 19 12.935891465 4.118394080 0.070240134 0.338526418 0.231215467 0.219282275 0.383851850 0.674818285 0.261021556 0.401237520 0.156159126 0.294624782 0.454642946 0.144271870 0.400462381 0.986644573 0.234941668 0.331084441 0.777146419 0.284255120
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 24 0
# 0 25 0
# 0 0 1
# 0 2 1
# 1 34 1
# 1 42 1

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111_2_17523 Dupes Run TOTOPOL

CIF file