Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14885_bgbmin.cif
# energy = 0.009447
#FD = 22.24 T-atoms/1000 Angstroms^3

_cell_length_a           4.9098
_cell_length_b           17.2394
_cell_length_c           4.9068
_cell_angle_alpha        90.0000
_cell_angle_beta         60.0098
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00324 0.09371 0.00299
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.28761 0.12361 0.05405
O O_12_2 0.05419 0.12613 0.67068
O O_12_3 0.67094 0.12527 0.28735
Si Si2 0.33796 0.15630 0.33547
O O_22_1 0.33892 0.25000 0.32913

_iza_sc_Energy_eV_TO2 = 0.009447

_iza_sc_FrameworkDensity = 22.239720

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 21 4.909775336 17.239430154 4.906849947 1.047368006 0.003235185 0.093710654 0.002991587 0.337959090 0.156303592 0.335466572 0.287612375 0.123607993 0.054050277 0.054193653 0.126130355 0.670676419 0.670941019 0.125267332 0.287348865 0.338920597 0.329127894 0.009446618
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 6 1
# 1 18 1

Viewer

11_2_14885 Dupes Run TOTOPOL

CIF file