Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_136_bgbmin.cif
# energy = 3.914849
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.9945
_cell_length_b           4.9945
_cell_length_c           9.6211
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24336 0.15729 0.21674
O O_11_1 0.28247 0.00000 0.44265
O O_11_2 0.50000 0.32513 0.50000
O O_11_3 0.00000 0.00000 0.37500

_iza_sc_Energy_eV_TO2 = 3.914849

_iza_sc_FrameworkDensity = 33.333329

_iza_sc_avgTD10 = 1085.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 69 99 139 181 229 284 340 405 479 553 638

loop_
_iza_sc_VertexSymbols
4.8_{5}.4.8_{7}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 10 4.994515435 9.621096766 0.243355399 0.157289183 0.216736087 0.282469390 0.000000897 0.442652817 0.325131506 0.000000033 3.914849455
# Graph Descriptor
# 91
# 1
# 0 
# 3
# 0 9 0
# 0 25 0
# 0 29 0

Viewer

91a_1_136 Dupes Run TOTOPOL

CIF file