Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_554402_bgbmin.cif
# energy = 0.943375
#FD = 21.46 T-atoms/1000 Angstroms^3

_cell_length_a           7.6992
_cell_length_b           7.6992
_cell_length_c           18.8628
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08244 0.31164 0.00000
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.29508 0.29508 0.00000
O O_12_1 0.00002 0.34918 0.07444
O O_12_2 0.17462 0.00000 0.06196
Si Si2 0.00000 1.00000 0.11394

_iza_sc_Energy_eV_TO2 = 0.943375

_iza_sc_FrameworkDensity = 21.464053

_iza_sc_avgTD10 = 1236.333

loop_
_iza_sc_CoordinationSequence
1 4 10 23 45 84 110 158 210 267 320 405 471 562 644 749 
1 4 10 23 48 84 110 163 208 266 328 403 472 566 648 749

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.10_{10}.10_{2}.10_{6}
3.6.6.6.10_{4}.10_{4}

#MMJT_TO_anneal_parms 14 7.699218661 18.862801979 0.082439760 0.311637518 0.000000000 0.113939153 0.000000000 0.295081741 0.000015390 0.349184031 0.074442811 0.174619011 0.000000656 0.061961151 0.943374623
# Graph Descriptor
# 98
# 2
# 0 3 
# 4
# 0 4 0
# 0 15 0
# 0 10 1
# 0 17 1

Viewer

98_2_554402 Dupes Run TOTOPOL

CIF file