Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_18_2_816_bgbmin.cif
# energy = 0.600145
#FD = 32.64 T-atoms/1000 Angstroms^3

_cell_length_a           7.1728
_cell_length_b           4.9155
_cell_length_c           6.9523
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14242 0.21603 0.07675
O O_11_1 0.50000 0.50000 1.00000
O O_11_2 0.31726 0.00012 0.05719
O O_12_1 0.01732 0.25117 0.27583
Si Si2 0.37632 0.20212 0.53416
O O_22_1 0.00000 0.50000 0.60296
O O_22_2 0.19275 0.00017 0.56902

_iza_sc_Energy_eV_TO2 = 0.600145

_iza_sc_FrameworkDensity = 32.636509

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 85 128 181 244 309 384 471 568 667 776 897 
1 4 12 26 52 85 128 181 244 309 384 471 568 667 776 897

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 20 7.172790377 4.915499323 6.952332175 0.142416793 0.216030641 0.076747029 0.376320510 0.202121458 0.534156426 0.999995529 0.317261947 0.000124914 0.057187809 0.017317344 0.251170561 0.275828688 0.602955316 0.192753271 0.000168347 0.569021220 0.600145484
# Graph Descriptor
# 18
# 2
# 0 0 
# 5
# 0 3 0
# 0 15 0
# 0 25 1
# 1 9 1
# 1 16 1

Viewer

18_2_816 Dupes Run TOTOPOL

CIF file