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CIF file

# This CIF file was created by TO_anneal version 1.009

data_127_2_23_bgbmin.cif
# energy = 0.739079
#FD = 24.35 T-atoms/1000 Angstroms^3

_cell_length_a           11.4483
_cell_length_b           11.4483
_cell_length_c           10.0267
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m b m'
_symmetry_Int_Tables_number 127

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14206 0.12821 0.14558
O O_11_1 0.14187 0.00000 0.14293
O O_11_2 0.19746 0.15195 0.00000
O O_12_1 0.22568 0.09498 0.27428
Si Si2 0.00291 0.31322 0.35146
O O_22_1 0.03479 0.26196 0.50000
O O_22_2 0.12361 0.37639 0.28114
O O_22_3 0.42162 0.07838 0.37512

_iza_sc_Energy_eV_TO2 = 0.739079

_iza_sc_FrameworkDensity = 24.350535

_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 22 11.448292997 10.026745599 0.142059203 0.128205532 0.145579919 0.002913416 0.313217501 0.351456207 0.141871940 0.000001793 0.142932500 0.197457566 0.151951548 0.225684034 0.094982286 0.274283213 0.034793874 0.261959959 0.376390997 0.281136625 0.078381292 0.375115954 0.739078947
# Graph Descriptor
# 127
# 2
# 0 0 
# 6
# 0 4 0
# 0 28 0
# 0 6 1
# 1 29 1
# 1 42 1
# 1 44 1

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127_2_23 Dupes Run TOTOPOL

CIF file