Viewer

48-2_2_76530 Dupes Run TOTOPOL

Structure Data

Name

48-2_2_76530

Type Code

n/a

Spacegroup

P n n n

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

29.800

UC volume (Å³)

536.909

avg. TD₁₀

1427

Lattice Parameters

10.892

4.375

11.268

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865
VS T1	4.8.4.8_{2}.8.8_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_48-2_2_76530_bgbmin.cif
# energy = 0.812985
#FD = 29.80 T-atoms/1000 Angstroms^3

_cell_length_a           10.8915
_cell_length_b           4.3748
_cell_length_c           11.2682
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n n'
_symmetry_Int_Tables_number 48
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13285 0.03443 0.35564
O O_11_1 0.25000 0.25000 0.35430
O O_11_2 0.13418 -0.25000 0.25000
O O_12_1 0.14348 0.02868 0.49788
O O_12_2 0.00001 0.18341 0.35863
Si Si2 0.13355 0.00001 0.63818
O O_22_1 0.25000 -0.25000 0.64373
O O_22_2 0.13391 0.25000 0.75000

_iza_sc_Energy_eV_TO2 = 0.812985

_iza_sc_FrameworkDensity = 29.799963

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865 
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.8.8_{2}
4.8.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 19 10.891539135 4.374805967 11.268242947 0.132846257 0.034432421 0.355635202 0.133554351 0.000013923 0.638182545 0.354299864 0.134183460 0.143480302 0.028675566 0.497876638 0.000014245 0.183410845 0.358632091 0.643728044 0.133909827 0.812985272
# Graph Descriptor
# 48-2
# 2
# 0 0 
# 6
# 0 3 0
# 0 13 0
# 0 0 1
# 0 16 1
# 1 6 1
# 1 12 1