Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_39942_bgbmin.cif
# energy = 0.633041
#FD = 20.11 T-atoms/1000 Angstroms^3

_cell_length_a           11.4269
_cell_length_b           13.5046
_cell_length_c           6.5474
_cell_angle_alpha        90.0000
_cell_angle_beta         23.1877
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.18000 1.00000
O O_11_1 0.25000 0.25000 0.50000
O O_12_1 0.50000 0.10159 0.18415
Si Si2 0.35877 0.00000 0.49456
O O_22_1 0.00000 0.00000 0.00000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.633041

_iza_sc_FrameworkDensity = 20.109246

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650 
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.8_{4}.5.8_{4}.5.8_{4}

#MMJT_TO_anneal_parms 10 11.426852464 13.504605155 6.547442824 0.404701109 0.179997968 0.358769090 0.494563869 0.499999980 0.101586909 0.184147609 0.633040721
# Graph Descriptor
# 12
# 2
# 6 16 
# 4
# 0 23 0
# 0 1 1
# 1 5 1
# 1 7 1

Viewer

12_2_39942 Dupes Run TOTOPOL

CIF file