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CIF file

# This CIF file was created by TO_anneal version 1.006

data_111_2_19843_bgbmin.cif
# energy = 0.577016
#FD = 20.30 T-atoms/1000 Angstroms^3

_cell_length_a           9.8177
_cell_length_b           9.8177
_cell_length_c           8.1752
_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 0.13002 0.33544 0.00001
O O_11_1 0.00000 0.24068 1.00000
O O_11_2 0.12578 0.50000 1.00000
O O_11_3 0.27400 0.27400 0.05384
O O_12_1 0.10486 0.30790 0.80338
Si Si2 0.00654 0.22114 0.67111
O O_22_1 0.00000 0.30653 0.50000
O O_22_2 0.14217 0.14217 0.27627
O O_22_3 0.09796 0.09796 0.61873

_iza_sc_Energy_eV_TO2 = 0.577016

_iza_sc_FrameworkDensity = 20.304905

_iza_sc_avgTD10 = 811.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 75 105 136 171 210 256 309 361 415 476 
1 4 8 14 27 50 78 104 132 171 219 263 300 350 421 490

loop_
_iza_sc_VertexSymbols
4.4.6.8.6.10_{2}
4.4.4.6.4.10_{4}

#MMJT_TO_anneal_parms 20 9.817730598 8.175170141 0.130023069 0.335439921 0.000009430 0.006541933 0.221138267 0.671107022 0.240678521 0.125778223 0.273996335 0.053840558 0.104859215 0.307901395 0.803380042 0.306528069 0.142167838 0.276273702 0.097957711 0.618733991 0.577016331
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 33 0
# 0 42 0
# 0 2 1
# 1 25 1
# 1 36 1
# 1 42 1

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111_2_19843 Dupes Run TOTOPOL

CIF file