Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_601281_bgbmin.cif
# energy = 0.516002
#FD = 25.88 T-atoms/1000 Angstroms^3

_cell_length_a           5.7514
_cell_length_b           5.7514
_cell_length_c           28.0350
_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 0.07383 0.73752 0.03142
O O_11_1 0.00000 0.50000 0.04959
O O_11_2 0.14890 0.14890 0.00000
O O_11_3 0.30088 0.69912 0.00000
O O_12_1 0.16695 0.82572 0.08180
Si Si2 0.34424 0.75000 0.12500
O O_22_1 0.50000 1.00000 0.12500

_iza_sc_Energy_eV_TO2 = 0.516002

_iza_sc_FrameworkDensity = 25.879901

_iza_sc_avgTD10 = 1430.333

loop_
_iza_sc_CoordinationSequence
1 4 11 29 51 84 126 176 236 303 387 462 564 672 771 905 
1 4 12 32 56 94 132 186 254 316 388 482 576 674 794 908

loop_
_iza_sc_VertexSymbols
4.7_{5}.6.7_{2}.6.7_{3}
6.6.7_{4}.7_{4}.7_{4}.7_{4}

#MMJT_TO_anneal_parms 13 5.751402375 28.035036411 0.073834755 0.737522485 0.031417171 0.344237943 0.049593179 0.148902343 0.699121310 0.166950523 0.825715724 0.081801018 0.124999985 0.516001935
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 4 0
# 0 18 0
# 0 22 0
# 0 0 1
# 1 7 1

Viewer

98_2_601281 Dupes Run TOTOPOL

CIF file