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10L_2_6051

Structure Data

Name

10L_2_6051

Type Code

cqe

Spacegroup

P 2/m

Energy (eV/TO₂)

0.38

FD (T/1000 Å³)

3.898

UC volume (Å³)

2052.126

avg. TD₁₀

216

Lattice Parameters

10.757

67.295

7.087

90.000

156.421

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_6051_2D_bgbmin.cif
# energy = 0.377527
#FD = 3.90 T-atoms/1000 Angstroms^3

_cell_length_a           10.7566
_cell_length_b           67.2954
_cell_length_c           7.0870
_cell_angle_alpha        90.0000
_cell_angle_beta         156.4206
_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 0.10555 0.33361 0.32605
O O_11_1 0.00000 0.31943 1.00000
O O_12_1 0.22567 0.32423 0.69519
O O_12_2 0.22609 0.34117 1.06098
O O_12_3 0.35742 0.35136 0.61735
Si Si2 0.28115 0.34457 0.91552
O O_22_1 0.00000 0.36091 0.50000

_iza_sc_Energy_eV_TO2 = 0.377527

_iza_sc_FrameworkDensity = 3.898381

_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 0.105554 0.333610 0.326045
EDGE 1 -0.105554 0.333610 -0.326045
EDGE 1 0.281148 0.344571 0.915517
EDGE 1 -0.281148 0.344571 0.084483
EDGE 1 0.718852 0.344571 1.084483
ATOM 2 4 0.281148 0.344571 0.915517
EDGE 2 -0.281148 0.344571 0.084483
EDGE 2 0.105554 0.333610 0.326045
EDGE 2 -0.105554 0.333610 0.673955
EDGE 2 0.894446 0.333610 1.673955

#MMJT_TO_anneal_parms 21 10.756623444 67.295438634 7.087017931 2.730055136 0.105554292 0.333610193 0.326045333 0.281148075 0.344571093 0.915516741 0.319431442 0.225667400 0.324228659 0.695192168 0.226093944 0.341174546 1.060984513 0.357418797 0.351357720 0.617351651 0.360908356 0.377527012
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 4 1
# 0 8 1
# 1 4 1

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10L_2_6051

CIF file

CGD file