Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_129_2_47_bgbmin.cif
# energy = 0.586840
#FD = 25.25 T-atoms/1000 Angstroms^3

_cell_length_a           13.3384
_cell_length_b           13.3384
_cell_length_c           5.3422
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n m m:1'
_symmetry_Int_Tables_number 129

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23418 0.10699 0.00000
O O_11_1 0.11596 0.11596 0.00000
O O_11_2 0.27844 0.00000 0.06593
O O_11_3 0.30646 0.19354 0.11873
O O_12_1 0.11948 0.21537 0.30763
Si Si2 0.11711 0.11711 0.50000
O O_22_1 0.12184 0.00000 0.38950

_iza_sc_Energy_eV_TO2 = 0.586840

_iza_sc_FrameworkDensity = 25.251263

_iza_sc_avgTD10 = 772.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444 
1 4 9 17 30 50 74 97 123 158 198 237 281 336 394 447

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.8
4.4.4.6.6.6

#MMJT_TO_anneal_parms 16 13.338374709 5.342226581 0.234182400 0.106993383 0.000000066 0.117110801 0.115962845 0.278443509 0.065927015 0.193536466 0.118725554 0.119478910 0.215365127 0.307627020 0.121837060 0.389497311 0.586840285
# Graph Descriptor
# 129
# 2
# 0 5 
# 5
# 0 16 0
# 0 38 0
# 0 42 0
# 0 16 1
# 1 31 1

Viewer

129_2_47 Dupes Run TOTOPOL

CIF file