Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626216_bgbmin.cif
# energy = 0.034180
#FD = 21.70 T-atoms/1000 Angstroms^3

_cell_length_a           6.5541
_cell_length_b           4.8457
_cell_length_c           11.4236
_cell_angle_alpha        38.7484
_cell_angle_beta         123.1417
_cell_angle_gamma        107.3315
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24241 0.21519 0.00004
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.26672 0.37496 0.82088
O O_12_2 0.19591 0.66310 0.91935
O O_12_3 0.49490 0.14677 0.76483
Si Si2 0.23700 0.17330 0.74900
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.034180

_iza_sc_FrameworkDensity = 21.699370

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 6.554134723 4.845722215 11.423551326 0.676286774 2.149228972 1.873287571 0.242412150 0.215188065 0.000035325 0.237000341 0.173300371 0.749004234 0.266715647 0.374962179 0.820880150 0.195913175 0.663103855 0.919353434 0.494903469 0.146772427 0.764829596 0.034179868
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 5 1
# 0 19 1
# 1 13 1

Viewer

2_2_626216 Dupes Run TOTOPOL

CIF file