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10L_2_10338

Structure Data

Name

10L_2_10338

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

17.982

UC volume (Å³)

333.657

avg. TD₁₀

403

Lattice Parameters

4.985

14.488

5.561

90.000

56.172

90.000

Topological Data

CS and VS

CS T1	1 4 8 15 24 33 42 51 60 69 78 87 96 105 114 123
VS T1	4.4.4.4.6.10_{2}
CS T2	1 4 10 18 27 36 45 54 63 72 81 90 99 108 117 126
VS T2	4.6.4.6.6.6

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_10L_2_10338_2D_bgbmin.cif
# energy = 0.802126
#FD = 17.98 T-atoms/1000 Angstroms^3

_cell_length_a           4.9853
_cell_length_b           14.4879
_cell_length_c           5.5610
_cell_angle_alpha        90.0000
_cell_angle_beta         56.1719
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11126 0.29480 0.19438
O O_11_1 0.00000 0.24259 1.00000
O O_11_2 0.00000 0.24252 0.50000
O O_11_3 0.50000 0.30527 1.00000
O O_12_1 0.04531 0.39616 0.72727
Si Si2 0.18565 0.50000 0.65710
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.802126

_iza_sc_FrameworkDensity = 17.982428

_iza_sc_avgTD10 = 402.333

loop_
_iza_sc_CoordinationSequence
1 4 10 18 27 36 45 54 63 72 81 90 99 108 117 126 
1 4 8 15 24 33 42 51 60 69 78 87 96 105 114 123

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.4.4.4.6.10_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.111259 0.294805 0.194382
EDGE 1 -0.111259 0.294805 -0.194382
EDGE 1 -0.111259 0.294805 0.805618
EDGE 1 0.888741 0.294805 -0.194382
EDGE 1 -0.185651 0.500000 0.342902
ATOM 2 4 0.185651 0.500000 0.657098
EDGE 2 -0.185651 0.500000 0.342902
EDGE 2 -0.185651 0.500000 1.342902
EDGE 2 -0.111259 0.294805 0.805618
EDGE 2 -0.111259 0.705195 0.805618

#MMJT_TO_anneal_parms 15 4.985299052 14.487917085 5.561031010 0.980385294 0.111258894 0.294804704 0.194381507 0.185651228 0.657097778 0.242588987 0.242520141 0.305272456 0.045310660 0.396156269 0.727266980 0.802125751
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 6 0
# 0 4 1
# 1 4 1
# 1 5 1

Viewer

10L_2_10338

CIF file

CGD file