Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651785_bgbmin.cif
# energy = 0.373485
#FD = 23.68 T-atoms/1000 Angstroms^3

_cell_length_a           27.7029
_cell_length_b           4.9311
_cell_length_c           18.1871
_cell_angle_alpha        156.6933
_cell_angle_beta         170.0777
_cell_angle_gamma        25.8757
_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 0.30819 0.05440 0.99786
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.36536 -0.26346 0.30454
O O_12_2 0.43319 0.42550 1.07532
O O_12_3 0.50662 0.11270 1.23761
Si Si2 0.32115 0.40751 0.44627
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.373485

_iza_sc_FrameworkDensity = 23.677417

_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 27.702861791 4.931053494 18.187069483 2.734814636 2.968414992 0.451616721 0.308187644 0.054400485 0.997864245 0.321153583 0.407506628 0.446274781 0.365356256 -0.263462988 0.304537471 0.433190778 0.425498475 1.075315477 0.506619591 0.112701481 1.237613363 0.373485054
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 4 1
# 0 20 1
# 0 23 1
# 1 12 1

Viewer

2_2_651785 Dupes Run TOTOPOL

CIF file