Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_2280_bgbmin.cif
# energy = 2.114404
#FD = 30.12 T-atoms/1000 Angstroms^3

_cell_length_a           12.3629
_cell_length_b           12.3629
_cell_length_c           3.0101
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45773 0.13153 0.72699
O O_11_1 0.36208 0.00000 1.00000
O O_11_2 0.59706 0.19412 1.00000
O O_11_3 0.43215 0.21607 0.33333
O O_11_4 0.36908 0.18454 0.83333

_iza_sc_Energy_eV_TO2 = 2.114404

_iza_sc_FrameworkDensity = 30.118602

_iza_sc_avgTD10 = 1460.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 76 122 186 261 327 403 499 611 729 849 965

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 9 12.362916422 3.010051608 0.457731692 0.131531982 0.726990261 0.362078390 0.194116574 0.216073799 0.184539072 2.114404234
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 25 0
# 0 37 0
# 0 38 0
# 0 39 0

Viewer

181a_1_2280 Dupes Run TOTOPOL

CIF file