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CIF file

# This CIF file was created by TO_anneal version 1.009

data_121_2_3034_bgbmin.cif
# energy = 0.010593
#FD = 18.31 T-atoms/1000 Angstroms^3

_cell_length_a           13.9709
_cell_length_b           13.9709
_cell_length_c           8.9517
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 m'
_symmetry_Int_Tables_number 121

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00026 0.35809 0.17763
O O_11_1 0.09529 0.40516 0.24975
O O_11_2 0.12210 0.50000 0.50000
O O_12_1 0.00043 0.24399 0.20872
Si Si2 0.00002 0.15982 0.33322
O O_22_1 0.29432 0.50000 0.00000
O O_22_2 0.40521 0.40521 0.18888
O O_22_3 0.09456 0.09456 0.31144

_iza_sc_Energy_eV_TO2 = 0.010593

_iza_sc_FrameworkDensity = 18.314507

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502

loop_
_iza_sc_VertexSymbols
4.8_{2}.6.6_{3}.6.6_{3}
4.6_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 20 13.970943236 8.951654155 0.000260555 0.358090229 0.177632712 0.000018326 0.159817717 0.333224402 0.095289954 0.405155723 0.249747350 0.122102153 0.000426474 0.243989549 0.208719146 0.294320276 0.405212618 0.188875213 0.094555095 0.311441680 0.010593318
# Graph Descriptor
# 121
# 2
# 0 0 
# 6
# 0 15 0
# 0 22 0
# 0 0 1
# 1 23 1
# 1 34 1
# 1 38 1

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121_2_3034 Dupes Run TOTOPOL

CIF file