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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_26657_bgbmin.cif
# energy = 0.131498
#FD = 23.03 T-atoms/1000 Angstroms^3

_cell_length_a           9.8438
_cell_length_b           9.8438
_cell_length_c           5.3763
_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 0.09242 0.32557 0.25137
O O_11_1 0.00000 0.30637 1.00000
O O_11_2 0.00000 0.32466 0.50000
O O_11_3 0.20027 0.20027 0.27070
O O_12_1 0.17422 0.47139 0.23414
Si Si2 0.27396 0.50000 1.00000
O O_22_1 0.36716 0.36716 0.00000

_iza_sc_Energy_eV_TO2 = 0.131498

_iza_sc_FrameworkDensity = 23.034024

_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 9.843834984 5.376291202 0.092416398 0.325570010 0.251374792 0.273956710 0.306373761 0.324664783 0.200265459 0.270698550 0.174218126 0.471389547 0.234139177 0.367157285 0.000001621 0.131498169
# Graph Descriptor
# 111
# 2
# 0 15 
# 5
# 0 24 0
# 0 25 0
# 0 42 0
# 0 2 1
# 1 17 1

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111_2_26657 Dupes Run TOTOPOL

CIF file