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11L_2_53138

Structure Data

Name

11L_2_53138

Type Code

cqe

Spacegroup

P 21/m

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

12.986

UC volume (Å³)

616.072

avg. TD₁₀

216

Lattice Parameters

14.020

18.901

9.953

90.000

166.491

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T2	3.4.3.6.0.0

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_53138_2D_bgbmin.cif
# energy = 0.660804
#FD = 12.99 T-atoms/1000 Angstroms^3

_cell_length_a           14.0196
_cell_length_b           18.9011
_cell_length_c           9.9526
_cell_angle_alpha        90.0000
_cell_angle_beta         166.4909
_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 0.42712 0.01241 0.66642
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.41252 0.08467 0.75592
O O_12_2 -0.19384 0.03091 1.08417
O O_12_3 0.49283 -0.06721 0.82614
Si Si2 0.25784 0.06494 0.69420
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.660804

_iza_sc_FrameworkDensity = 12.985524

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.427123 0.012413 0.666417
EDGE 1 -0.427123 -0.012413 -0.666417
EDGE 1 0.257835 0.064941 0.694197
EDGE 1 1.257835 0.064941 1.694197
EDGE 1 0.742165 -0.064941 1.305803
ATOM 2 4 0.257835 0.064941 0.694197
EDGE 2 0.742165 -0.064941 1.305803
EDGE 2 0.427123 0.012413 0.666417
EDGE 2 -0.572877 0.012413 -0.333583
EDGE 2 0.572877 -0.012413 1.333583

#MMJT_TO_anneal_parms 19 14.019562156 18.901115993 9.952565187 2.905813766 0.427122948 0.012412678 0.666416716 0.257835315 0.064941445 0.694196558 0.412518419 0.084665436 0.755916107 -0.193835569 0.030911298 1.084174797 0.492825961 -0.067208040 0.826135516 0.660803648
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 4 1
# 0 14 1
# 1 14 1

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11L_2_53138

CIF file

CGD file