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11L_2_53905

Structure Data

Name

11L_2_53905

Type Code

cqe

Spacegroup

P 21/m

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

12.272

UC volume (Å³)

651.897

avg. TD₁₀

216

Lattice Parameters

9.903

18.776

7.145

90.000

150.614

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_53905_2D_bgbmin.cif
# energy = 0.641383
#FD = 12.27 T-atoms/1000 Angstroms^3

_cell_length_a           9.9033
_cell_length_b           18.7762
_cell_length_c           7.1446
_cell_angle_alpha        90.0000
_cell_angle_beta         150.6136
_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 0.09727 0.00971 0.33278
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.31916 0.07816 0.61856
O O_12_2 -0.17123 0.03018 0.12873
O O_12_3 0.21022 -0.06904 0.55212
Si Si2 0.63664 0.06149 0.06153
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.641383

_iza_sc_FrameworkDensity = 12.271947

_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 0.097267 0.009714 0.332785
EDGE 1 -0.097267 -0.009714 -0.332785
EDGE 1 0.636643 0.061491 1.061533
EDGE 1 -0.363357 0.061491 0.061533
EDGE 1 0.363357 -0.061491 0.938467
ATOM 2 4 0.636643 0.061491 0.061533
EDGE 2 0.363357 -0.061491 -0.061533
EDGE 2 0.097267 0.009714 -0.667215
EDGE 2 1.097267 0.009714 0.332785
EDGE 2 0.902733 -0.009714 0.667215

#MMJT_TO_anneal_parms 19 9.903253935 18.776227188 7.144579231 2.628702877 0.097266629 0.009713668 0.332784516 0.636642578 0.061491150 0.061533279 0.319158285 0.078163213 0.618557922 -0.171226604 0.030183401 0.128730786 0.210220895 -0.069044339 0.552122746 0.641382934
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 6 1
# 0 13 1
# 1 12 1

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11L_2_53905

CIF file

CGD file