Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_141_3_23442_bgbmin.cif
# energy = 0.317173
#FD = 21.04 T-atoms/1000 Angstroms^3

_cell_length_a           12.8515
_cell_length_b           12.8515
_cell_length_c           23.0189
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25781 0.11640 0.00000
O O_11_1 0.13507 0.13507 0.00000
O O_11_2 0.28836 0.00000 0.01835
O O_12_1 0.33609 0.20044 0.02988
O O_13_1 0.13240 0.25744 0.06977
Si Si2 0.37946 0.30901 0.05577
O O_22_1 0.38501 0.38501 0.00000
O O_22_2 0.50000 0.29863 0.07756
O O_23_1 0.29255 0.34539 0.11004
Si Si3 0.21110 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.317173

_iza_sc_FrameworkDensity = 21.042402

_iza_sc_avgTD10 = 781.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.6
4.8.4.8.4_{2}.6
4_{2}.4_{2}.6.6.10_{8}.10_{8}

#MMJT_TO_anneal_parms 24 12.851542007 23.018880080 0.257805740 0.116395346 0.000000007 0.379458602 0.309006196 0.055771771 0.211100675 0.135066634 0.288360079 0.018350335 0.336086591 0.200441531 0.029880652 0.132401841 0.257441646 0.069772561 0.385013762 0.298625670 0.077556397 0.292547117 0.345387303 0.110036892 0.317173078
# Graph Descriptor
# 141
# 3
# 0 0 5 
# 7
# 0 10 0
# 0 23 0
# 0 0 1
# 0 10 2
# 1 10 1
# 1 26 1
# 1 0 2

Viewer

141_3_23442 Dupes Run TOTOPOL

CIF file