Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15832_bgbmin.cif
# energy = 0.400775
#FD = 28.23 T-atoms/1000 Angstroms^3

_cell_length_a           4.7512
_cell_length_b           11.0907
_cell_length_c           10.1581
_cell_angle_alpha        90.0000
_cell_angle_beta         148.0276
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24179 0.12269 0.66798
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.06995 0.25000 0.52922
O O_12_1 0.02499 0.13331 0.73324
O O_12_2 0.89352 0.12199 0.92988
Si Si2 0.35417 0.12779 0.00002
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.73347 0.25000 0.14699

_iza_sc_Energy_eV_TO2 = 0.400775

_iza_sc_FrameworkDensity = 28.225817

_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 20 4.751163810 11.090664865 10.158074455 2.583569347 0.241787408 0.122685060 0.667983224 0.354167714 0.127788274 0.000021257 0.069945874 0.529215094 0.024987288 0.133307750 0.733239882 0.893518680 0.121990184 0.929875958 0.733470389 0.146987272 0.400775324
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 1 1
# 0 4 1
# 1 12 1
# 1 18 1

Viewer

11_2_15832 Dupes Run TOTOPOL

CIF file