Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_54_2_129141_bgbmin.cif
# energy = 0.277725
#FD = 24.27 T-atoms/1000 Angstroms^3

_cell_length_a           9.7772
_cell_length_b           6.0932
_cell_length_c           8.2984
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13734 0.19009 0.34524
O O_11_1 0.25000 0.00000 0.38411
O O_11_2 0.00000 0.09910 0.25000
O O_12_1 0.19091 0.31938 0.20852
O O_12_2 0.37201 0.36614 0.00000
Si Si2 0.25000 0.50000 0.09255

_iza_sc_Energy_eV_TO2 = 0.277725

_iza_sc_FrameworkDensity = 24.273012

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568

loop_
_iza_sc_VertexSymbols
4.8_{8}.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 15 9.777238261 6.093249016 8.298363487 0.137337560 0.190087298 0.345240331 0.092547763 0.384113957 0.099100652 0.190913543 0.319380287 0.208519880 0.372010566 0.366139791 0.000001718 0.277725401
# Graph Descriptor
# 54
# 2
# 0 2 
# 4
# 0 1 0
# 0 3 0
# 0 0 1
# 0 23 1

Viewer

54_2_129141 Dupes Run TOTOPOL

CIF file