Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_5_1_5_bgbmin.cif
# energy = 1.611533
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           12.9895
_cell_length_b           4.1521
_cell_length_c           6.1298
_cell_angle_alpha        90.0000
_cell_angle_beta         158.7163
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11160 0.00000 0.46916
O O_11_1 0.46888 0.11539 0.17882
O O_11_2 0.50000 0.49994 1.00000
O O_11_3 0.50000 0.49982 0.50000

_iza_sc_Energy_eV_TO2 = 1.611533

_iza_sc_FrameworkDensity = 33.332497

_iza_sc_avgTD10 = 1489.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 58 94 138 190 250 318 394 478 570 670 778 894

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.0

#MMJT_TO_anneal_parms 11 12.989470288 4.152103586 6.129756168 2.770122676 0.111602683 0.469162326 0.468880005 0.115386749 0.178819957 0.499939295 0.499821644 1.611532826
# Graph Descriptor
# 5
# 1
# 0 
# 3
# 0 4 0
# 0 15 0
# 0 16 0

Viewer

5_1_5 Dupes Run TOTOPOL

CIF file