Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627513_bgbmin.cif
# energy = 0.125061
#FD = 21.07 T-atoms/1000 Angstroms^3

_cell_length_a           9.4302
_cell_length_b           6.6644
_cell_length_c           10.7941
_cell_angle_alpha        35.5824
_cell_angle_beta         107.2023
_cell_angle_gamma        136.1191
_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 0.13978 0.34395 0.00048
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.14847 0.77703 0.79476
O O_12_2 0.01585 1.12660 0.68220
O O_12_3 0.49759 -0.01716 -0.23118
Si Si2 0.16372 0.22005 0.55737
O O_22_1 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.125061

_iza_sc_FrameworkDensity = 21.070069

_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 9.430225302 6.664404607 10.794091756 0.621030649 1.871033847 2.375726652 0.139783742 0.343948115 0.000482905 0.163715721 0.220047729 0.557372242 0.148465247 0.777032778 0.794759923 0.015848483 1.126604052 0.682199083 0.497594365 -0.017162168 -0.231176442 0.125061079
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 5 1
# 0 10 1
# 0 24 1
# 1 10 1

Viewer

2_2_627513 Dupes Run TOTOPOL

CIF file