Viewer

CIF file

# This CIF file was created by TO_anneal version 1.006

data_121_2_10023_bgbmin.cif
# energy = 0.027399
#FD = 14.95 T-atoms/1000 Angstroms^3

_cell_length_a           13.3153
_cell_length_b           13.3153
_cell_length_c           9.0551
_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 0.13959 0.49801 0.33470
O O_11_1 0.09873 0.39756 0.25151
O O_11_2 0.00000 0.40398 0.00000
O O_12_1 0.26152 0.49589 0.35241
Si Si2 0.33151 0.50000 0.50000
O O_22_1 0.09930 0.09930 0.00642

_iza_sc_Energy_eV_TO2 = 0.027399

_iza_sc_FrameworkDensity = 14.949123

_iza_sc_avgTD10 = 759.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427 
1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.8.6_{2}.8
3.4.8.8.8.8

#MMJT_TO_anneal_parms 15 13.315300302 9.055107342 0.139587415 0.498011187 0.334700555 0.331507502 0.098726859 0.397556231 0.251505883 0.403982687 0.261518791 0.495892648 0.352409315 0.099296038 0.006415305 0.027398743
# Graph Descriptor
# 121
# 2
# 0 12 
# 4
# 0 15 0
# 0 31 0
# 0 0 1
# 1 13 1

Viewer

121_2_10023 Dupes Run TOTOPOL

CIF file