Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246510_bgbmin.cif
# energy = 0.026563
#FD = 24.22 T-atoms/1000 Angstroms^3

_cell_length_a           14.8744
_cell_length_b           4.7171
_cell_length_c           8.6112
_cell_angle_alpha        90.0000
_cell_angle_beta         146.8561
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18733 0.10734 0.24991
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.19597 0.33926 0.12368
O O_12_2 0.30363 0.83943 0.37513
O O_12_3 0.25021 0.25009 0.50001
Si Si2 0.31258 0.60715 0.24947
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.026563

_iza_sc_FrameworkDensity = 24.217216

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 14.874433560 4.717108977 8.611237707 2.563122326 0.187325547 0.107335837 0.249905906 0.312578799 0.607152072 0.249468177 0.195974610 0.339264817 0.123676195 0.303627185 0.839425724 0.375125500 0.250205612 0.250088291 0.500011338 0.026562863
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 23 1
# 1 18 1

Viewer

13_2_246510 Dupes Run TOTOPOL

CIF file