Viewer

95_2_10659106 Dupes Run TOTOPOL

Structure Data

Name

95_2_10659106

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

21.331

UC volume (Å³)

562.543

avg. TD₁₀

1072

Lattice Parameters

5.199

20.814

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 45 67 102 133 184 224 285 337 408 470 555 631
VS T1	3.6.6.7.7.8
CS T2	1 4 10 24 42 68 94 134 172 228 278 342 402 476 544 630
VS T2	3.7.6.6.7.7

Topological Spheres data

D_i	D_f	D_sf
3.32	1.62	1.62

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_95_2_10659106_bgbmin.cif
# energy = 0.179584
#FD = 21.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.1988
_cell_length_b           5.1988
_cell_length_c           20.8137
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20939 0.06684 0.82009
O O_11_1 0.08684 0.00000 0.75000
O O_11_2 0.00000 0.00000 0.62500
O O_12_1 0.41728 0.15236 0.67077
O O_12_2 0.35118 0.35118 0.42153
Si Si2 0.40197 0.40197 0.62500

_iza_sc_Energy_eV_TO2 = 0.179584

_iza_sc_FrameworkDensity = 21.331344

_iza_sc_avgTD10 = 1071.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 67 102 133 184 224 285 337 408 470 555 631 
1 4 10 24 42 68 94 134 172 228 278 342 402 476 544 630

loop_
_iza_sc_VertexSymbols
3.6.6.7.7.8
3.7.6.6.7.7

#MMJT_TO_anneal_parms 14 5.198844957 20.813700217 0.209392015 0.066840985 0.820085135 0.401972262 0.086835620 0.000000224 0.417284269 0.152358505 0.670770834 0.351179210 0.351176534 0.421529199 0.179583581
# Graph Descriptor
# 95
# 2
# 0 7 
# 4
# 0 24 0
# 0 30 0
# 0 13 1
# 0 15 1