Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_54108_bgbmin.cif
# energy = 0.909825
#FD = 30.45 T-atoms/1000 Angstroms^3

_cell_length_a           4.7379
_cell_length_b           4.7379
_cell_length_c           14.6319
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25519 0.27667 0.33238
O O_11_1 0.00000 0.50000 0.33374
O O_11_2 0.50000 0.50000 0.32904
O O_11_3 0.25154 0.00000 0.25000
O O_12_1 0.34954 0.24634 0.44076
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.909825

_iza_sc_FrameworkDensity = 30.445995

_iza_sc_avgTD10 = 1678.200

loop_
_iza_sc_CoordinationSequence
1 4 10 21 45 90 153 222 300 370 466 571 682 808 941 1085 
1 4 8 24 44 84 154 228 286 380 450 572 682 804 920 1140

loop_
_iza_sc_VertexSymbols
3.6.6.10.6.10
3.3.10.10.10.10

#MMJT_TO_anneal_parms 11 4.737890629 14.631867539 0.255193938 0.276673489 0.332378975 0.333736738 0.329036130 0.251536855 0.349542444 0.246342378 0.440759873 0.909825320
# Graph Descriptor
# 112
# 2
# 0 8 
# 4
# 0 2 0
# 0 4 0
# 0 15 0
# 0 0 1

Viewer

112_2_54108 Dupes Run TOTOPOL

CIF file