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CIF file

# This CIF file was created by TO_anneal version 1.006

data_127_2_16_bgbmin.cif
# energy = 0.016030
#FD = 17.38 T-atoms/1000 Angstroms^3

_cell_length_a           13.8714
_cell_length_b           13.8714
_cell_length_c           9.5686
_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 0.00967 0.15203 0.16876
O O_11_1 0.10149 0.08933 0.22203
O O_11_2 0.00983 0.15560 0.00000
O O_12_1 0.01717 0.26078 0.22833
Si Si2 0.34130 0.00591 0.34570
O O_22_1 0.29262 0.00569 0.50000
O O_22_2 0.38944 0.11056 0.31568
O O_22_3 0.07596 0.42404 0.33890

_iza_sc_Energy_eV_TO2 = 0.016030

_iza_sc_FrameworkDensity = 17.380494

_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 13.871407719 9.568564262 0.009668598 0.152034294 0.168764686 0.341303407 0.005914525 0.345696827 0.101492407 0.089325988 0.222029907 0.009834714 0.155598712 0.017168235 0.260784907 0.228326912 0.292620375 0.005690238 0.110558878 0.315678118 0.424042710 0.338903405 0.016029875
# Graph Descriptor
# 127
# 2
# 0 0 
# 6
# 0 4 0
# 0 28 0
# 0 4 1
# 1 29 1
# 1 42 1
# 1 43 1

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127_2_16 Dupes Run TOTOPOL

CIF file