Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_84_2_713_bgbmin.cif
# energy = 0.000745
#FD = 21.43 T-atoms/1000 Angstroms^3

_cell_length_a           9.5855
_cell_length_b           9.5855
_cell_length_c           8.1272
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m'
_symmetry_Int_Tables_number 84

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17513 0.11611 0.18724
O O_11_1 0.14710 0.16715 0.00000
O O_11_2 0.05291 0.17563 0.30590
O O_12_1 0.32477 0.17505 0.24941
Si Si2 0.38384 0.32440 0.31246
O O_22_1 0.33325 0.35139 0.50000
O O_22_2 0.32393 0.44719 0.19501

_iza_sc_Energy_eV_TO2 = 0.000745

_iza_sc_FrameworkDensity = 21.426413

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

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

#MMJT_TO_anneal_parms 21 9.585505444 8.127191069 0.175134022 0.116114329 0.187239852 0.383837530 0.324396175 0.312458776 0.147095010 0.167147700 0.052910053 0.175626395 0.305904379 0.324773167 0.175051167 0.249409929 0.333252047 0.351389905 0.323927796 0.447193520 0.195014309 0.000745130
# Graph Descriptor
# 84
# 2
# 0 0 
# 5
# 0 21 0
# 0 23 0
# 0 0 1
# 1 22 1
# 1 24 1

Viewer

84_2_713 Dupes Run TOTOPOL

CIF file