Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_650797_bgbmin.cif
# energy = 0.016119
#FD = 20.50 T-atoms/1000 Angstroms^3

_cell_length_a           16.5527
_cell_length_b           13.1302
_cell_length_c           6.8114
_cell_angle_alpha        151.3032
_cell_angle_beta         49.0240
_cell_angle_gamma        155.9123
_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 0.18270 0.40618 0.70096
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.24208 0.30757 0.30729
O O_12_2 0.00595 -0.22622 0.43262
O O_12_3 0.49403 1.08843 0.41943
Si Si2 0.31011 0.36572 0.07248
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.016119

_iza_sc_FrameworkDensity = 20.502868

_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 16.552669360 13.130248387 6.811403820 2.640739536 0.855631030 2.721182890 0.182702994 0.406180451 0.700962731 0.310105900 0.365724089 0.072480688 0.242077880 0.307570193 0.307292595 0.005954077 -0.226215503 0.432623969 0.494029632 1.088426856 0.419427464 0.016119057
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 9 1
# 0 26 1
# 1 21 1

Viewer

2_2_650797 Dupes Run TOTOPOL

CIF file