Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_58_2_511_bgbmin.cif
# energy = 0.024320
#FD = 19.56 T-atoms/1000 Angstroms^3

_cell_length_a           16.2174
_cell_length_b           5.0941
_cell_length_c           7.4280
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n m'
_symmetry_Int_Tables_number 58

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19985 0.22650 0.20633
O O_11_1 0.26881 0.42314 0.28937
O O_11_2 0.18159 0.31101 0.00000
O O_12_1 0.11587 0.25203 0.32001
Si Si2 0.05977 0.25025 0.50000
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.024320

_iza_sc_FrameworkDensity = 19.555047

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 16 16.217396442 5.094135150 7.427980978 0.199849216 0.226504688 0.206327392 0.059767303 0.250248796 0.268813834 0.423136571 0.289372486 0.181585112 0.311012114 0.115869276 0.252034525 0.320005737 0.024319822
# Graph Descriptor
# 58
# 2
# 0 14 
# 5
# 0 5 0
# 0 17 0
# 0 0 1
# 1 1 1
# 1 2 1

Viewer

58_2_511 Dupes Run TOTOPOL

CIF file