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11L_2_25901

Structure Data

Name

11L_2_25901

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

11.589

UC volume (Å³)

690.313

avg. TD₁₀

Lattice Parameters

8.463

35.282

7.290

90.000

161.510

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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 1.021

data_11L_2_25901_1D_bgbmin.cif
# energy = 0.138380
#FD = 11.59 T-atoms/1000 Angstroms^3

_cell_length_a           8.4630
_cell_length_b           35.2825
_cell_length_c           7.2899
_cell_angle_alpha        90.0000
_cell_angle_beta         161.5104
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.76469 0.03642 0.99856
O O_11_1 1.20594 0.05421 1.35229
O O_12_1 -0.08240 0.04311 1.37777
O O_12_2 0.79387 -0.00877 0.99811
Si Si2 0.09039 0.04946 0.77826
O O_22_1 -0.37182 0.07162 0.37296

_iza_sc_Energy_eV_TO2 = 0.138380

_iza_sc_FrameworkDensity = 11.588882

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.764690 0.036423 0.998558
EDGE 1 1.764690 0.036423 1.998558
EDGE 1 1.090390 0.049455 1.778264
EDGE 1 0.909610 -0.049455 1.221736
EDGE 1 -0.235310 0.036423 -0.001442
ATOM 2 4 0.090390 0.049455 0.778264
EDGE 2 1.090390 0.049455 1.778264
EDGE 2 -0.235310 0.036423 -0.001442
EDGE 2 0.235310 -0.036423 1.001442
EDGE 2 -0.909610 0.049455 -0.221736

#MMJT_TO_anneal_parms 22 8.462980821 35.282508463 7.289942137 2.818887656 0.764689695 0.036423108 0.998557580 0.090389725 0.049455083 0.778263879 1.205940397 0.054211154 1.352294536 -0.082404514 0.043108208 1.377770061 0.793873737 -0.008773380 0.998109278 -0.371817259 0.071623608 0.372956183 0.138379715
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 4 0
# 0 4 1
# 0 14 1
# 1 4 1

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11L_2_25901

CIF file

CGD file