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CIF file

# This CIF file was created by TO_anneal version 1.009

data_127_2_5_bgbmin.cif
# energy = 0.013643
#FD = 16.64 T-atoms/1000 Angstroms^3

_cell_length_a           14.1818
_cell_length_b           14.1818
_cell_length_c           9.5622
_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 0.00024 0.15019 0.16844
O O_11_1 0.09348 0.09323 0.21835
O O_11_2 0.00029 0.15938 0.00000
O O_12_1 0.00021 0.25427 0.23606
Si Si2 0.00006 0.34410 0.33922
O O_22_1 0.00086 0.30814 0.50000
O O_22_2 0.09301 0.40699 0.30903
O O_22_3 0.40631 0.09369 0.31054

_iza_sc_Energy_eV_TO2 = 0.013643

_iza_sc_FrameworkDensity = 16.639193

_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 14.181752965 9.562201383 0.000241934 0.150189692 0.168443330 0.000064948 0.344099345 0.339217791 0.093477619 0.093227129 0.218352761 0.000292863 0.159383603 0.000213506 0.254266094 0.236055341 0.000859708 0.308139917 0.406987594 0.309031547 0.093686957 0.310542166 0.013642862
# Graph Descriptor
# 127
# 2
# 0 0 
# 6
# 0 4 0
# 0 28 0
# 0 0 1
# 1 29 1
# 1 42 1
# 1 44 1

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127_2_5 Dupes Run TOTOPOL

CIF file