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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_2_29_bgbmin.cif
# energy = 0.015196
#FD = 16.48 T-atoms/1000 Angstroms^3

_cell_length_a           10.0714
_cell_length_b           10.0714
_cell_length_c           9.5726
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15212 0.15212 0.16590
O O_11_1 0.00000 0.18588 0.20740
O O_11_2 0.17351 0.17351 0.00000
O O_12_1 0.25000 0.25000 0.25002
Si Si2 0.34788 0.34788 0.33409
O O_22_1 0.31412 0.50000 0.29257
O O_22_2 0.32653 0.32653 0.50000

_iza_sc_Energy_eV_TO2 = 0.015196

_iza_sc_FrameworkDensity = 16.478167

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 14 10.071390858 9.572649950 0.152124495 0.165899582 0.347883634 0.334091438 0.185880321 0.207396437 0.173505558 0.249997246 0.250015560 0.314118149 0.292573813 0.326533691 0.015195650
# Graph Descriptor
# 123
# 2
# 20 20 
# 5
# 0 4 0
# 0 16 0
# 0 0 1
# 1 5 1
# 1 17 1

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123_2_29 Dupes Run TOTOPOL

CIF file