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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_25995_bgbmin.cif
# energy = 0.011640
#FD = 22.93 T-atoms/1000 Angstroms^3

_cell_length_a           10.0089
_cell_length_b           10.0089
_cell_length_c           5.2247
_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 0.09269 0.31211 0.24712
O O_11_1 0.00000 0.34104 1.00000
O O_11_2 0.00000 0.30020 0.50000
O O_11_3 0.17362 0.17362 0.20497
O O_12_1 0.19721 0.43451 0.27993
Si Si2 0.29048 0.50000 0.50000
O O_22_1 0.38454 0.38454 0.62300

_iza_sc_Energy_eV_TO2 = 0.011640

_iza_sc_FrameworkDensity = 22.927116

_iza_sc_avgTD10 = 1072.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 101 138 180 225 277 336 401 473 545 623 
1 4 9 21 44 72 102 135 175 226 282 340 399 463 542 630

loop_
_iza_sc_VertexSymbols
4.6.6.6.6.8_{2}
4.4.4.6.10_{4}.10_{4}

#MMJT_TO_anneal_parms 15 10.008853143 5.224722070 0.092691975 0.312107361 0.247120771 0.290478434 0.341035343 0.300200195 0.173619417 0.204966048 0.197208232 0.434514314 0.279927966 0.384536700 0.623004375 0.011640139
# Graph Descriptor
# 111
# 2
# 0 14 
# 5
# 0 24 0
# 0 25 0
# 0 42 0
# 0 0 1
# 1 16 1

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111_2_25995 Dupes Run TOTOPOL

CIF file