Viewer

95_2_10519765 Dupes Run TOTOPOL

Structure Data

Name

95_2_10519765

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

24.616

UC volume (Å³)

487.476

avg. TD₁₀

1072

Lattice Parameters

4.899

20.307

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
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_95_2_10519765_bgbmin.cif
# energy = 0.504378
#FD = 24.62 T-atoms/1000 Angstroms^3

_cell_length_a           4.8995
_cell_length_b           4.8995
_cell_length_c           20.3072
_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 0.19477 0.07732 0.93359
O O_11_1 0.00865 0.00000 0.25000
O O_11_2 0.15648 0.15648 0.62500
O O_12_1 0.31572 0.01574 0.34147
O O_12_2 0.50000 0.24573 0.06671
Si Si2 0.27564 0.27564 0.12500

_iza_sc_Energy_eV_TO2 = 0.504378

_iza_sc_FrameworkDensity = 24.616102

_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 4.899545298 20.307216810 0.194771467 0.077317542 0.933590518 0.275635044 0.008645669 0.156483805 0.315715834 0.015736537 0.341473778 0.499998184 0.245733558 0.066705946 0.504378237
# Graph Descriptor
# 95
# 2
# 0 6 
# 4
# 0 19 0
# 0 30 0
# 0 9 1
# 0 11 1