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11L_2_25768

Structure Data

Name

11L_2_25768

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

8.121

UC volume (Å³)

985.136

avg. TD₁₀

Lattice Parameters

13.653

34.094

12.025

90.000

169.863

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_25768_1D_bgbmin.cif
# energy = 0.122227
#FD = 8.12 T-atoms/1000 Angstroms^3

_cell_length_a           13.6528
_cell_length_b           34.0939
_cell_length_c           12.0253
_cell_angle_alpha        90.0000
_cell_angle_beta         169.8634
_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 0.47565 0.06561 0.46490
O O_11_1 0.96747 0.09115 0.95319
O O_12_1 -0.22465 0.03987 0.89522
O O_12_2 1.19451 0.03686 1.06011
Si Si2 0.00018 0.00311 0.21828
O O_22_1 -0.32457 0.00476 -0.02451

_iza_sc_Energy_eV_TO2 = 0.122227

_iza_sc_FrameworkDensity = 8.120653

_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 0.475646 0.065609 0.464903
EDGE 1 1.475646 0.065609 1.464903
EDGE 1 1.000177 0.003114 1.218276
EDGE 1 -0.000177 -0.003114 -0.218276
EDGE 1 -0.524354 0.065609 -0.535097
ATOM 2 4 0.000177 0.003114 0.218276
EDGE 2 1.000177 0.003114 1.218276
EDGE 2 -0.524354 0.065609 -0.535097
EDGE 2 -0.475646 -0.065609 -0.464903
EDGE 2 -0.999823 0.003114 -0.781724

#MMJT_TO_anneal_parms 22 13.652793706 34.093917175 12.025326451 2.964674799 0.475646223 0.065608913 0.464903098 0.000177073 0.003114200 0.218276294 0.967466228 0.091149204 0.953189366 -0.224646458 0.039870597 0.895222248 1.194510657 0.036864587 1.060108542 -0.324572250 0.004756245 -0.024507848 0.122226716
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 4 0
# 0 4 1
# 0 9 1
# 1 4 1

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11L_2_25768

CIF file

CGD file