Viewer

CIF file

# This CIF file was created by the TO_anneal program

data_107_2_15p_bgbmin.cif
# energy = 0.838998
#FD = 17.29 T-atoms/1000 Angstroms^3

_cell_length_a         15.8656
_cell_length_b           15.8656
_cell_length_c           5.5152
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'I 4 m m'
_symmetry_Int_Tables_number 107

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si0 0.14513 0.41138 0.00000
O O_00_1 0.19898, 0.50000, -0.00131
O O_00_2 0.09014, 0.41140, 0.25059
O O_01_3 0.20195, 0.32710, 0.02618
Si Si1 0.27133 0.27133 -0.49999
O O_11_1 0.27640, 0.27640, -0.21144

_iza_sc_Energy_eV_TO2 = 0.838998

_iza_sc_FrameworkDensity = 17.287603

_iza_sc_avgTD10 = 689.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.4.4.4.12.16_{2}
# Graph Descriptor
# 107
# 2
# 0 6 
# 4
# 0 23 0
# 0 36 0
# 0 8 1
# 1 8 1

Viewer

107_2_15p Dupes Run TOTOPOL

CIF file