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10L_2_6022

Structure Data

Name

10L_2_6022

Type Code

cqe

Spacegroup

P 2/m

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

11.240

UC volume (Å³)

711.755

avg. TD₁₀

216

Lattice Parameters

8.885

23.050

6.170

90.000

145.715

90.000

Topological Data

CS and VS

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

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_10L_2_6022_2D_bgbmin.cif
# energy = 0.396552
#FD = 11.24 T-atoms/1000 Angstroms^3

_cell_length_a           8.8849
_cell_length_b           23.0501
_cell_length_c           6.1696
_cell_angle_alpha        90.0000
_cell_angle_beta         145.7149
_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 0.15018 0.23145 0.01641
O O_11_1 0.00000 0.18462 1.00000
O O_12_1 0.25909 0.29084 0.29080
O O_12_2 0.11043 0.24155 0.43983
O O_12_3 0.40137 0.21238 0.15607
Si Si2 0.38451 0.26375 0.66577
O O_22_1 0.50000 0.30577 1.00000

_iza_sc_Energy_eV_TO2 = 0.396552

_iza_sc_FrameworkDensity = 11.239709

_iza_sc_avgTD10 = 215.000

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

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.150182 0.231447 0.016408
EDGE 1 -0.150182 0.231447 -0.016408
EDGE 1 0.384507 0.263749 0.665765
EDGE 1 -0.384507 0.263749 -0.665765
EDGE 1 0.615493 0.263749 0.334235
ATOM 2 4 0.384507 0.263749 0.665765
EDGE 2 0.615493 0.263749 1.334235
EDGE 2 0.150182 0.231447 0.016408
EDGE 2 -0.150182 0.231447 -0.016408
EDGE 2 0.849818 0.231447 0.983592

#MMJT_TO_anneal_parms 21 8.884922755 23.050078275 6.169647291 2.543204559 0.150182350 0.231447053 0.016407732 0.384506846 0.263749184 0.665765096 0.184617467 0.259094143 0.290838402 0.290796266 0.110427196 0.241547562 0.439832171 0.401371028 0.212376704 0.156066010 0.305773376 0.396551529
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 3 1
# 0 7 1
# 1 8 1

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10L_2_6022

CIF file

CGD file