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2L_2_439543

Structure Data

Name

2L_2_439543

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

12.427

UC volume (Å³)

321.881

avg. TD₁₀

216

Lattice Parameters

9.931

9.758

9.631

149.670

95.901

106.048

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_2L_2_439543_2D_bgbmin.cif
# energy = 0.637242
#FD = 12.43 T-atoms/1000 Angstroms^3

_cell_length_a           9.9312
_cell_length_b           9.7577
_cell_length_c           9.6312
_cell_angle_alpha        149.6704
_cell_angle_beta         95.9011
_cell_angle_gamma        106.0483
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09492 0.02560 0.40152
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.22102 0.48955 0.83142
O O_12_2 0.21360 -0.07423 0.36649
O O_12_3 0.13579 1.35691 -0.00420
Si Si2 0.26691 0.68503 0.16576
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.637242

_iza_sc_FrameworkDensity = 12.426949

_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 0.094920 0.025599 0.401524
EDGE 1 -0.094920 -0.025599 0.598476
EDGE 1 0.266906 0.685033 1.165760
EDGE 1 0.266906 -0.314967 0.165760
EDGE 1 -0.266906 -0.685033 -0.165760
ATOM 2 4 0.266906 0.685033 0.165760
EDGE 2 0.733094 1.314967 0.834240
EDGE 2 0.094920 0.025599 -0.598476
EDGE 2 0.094920 1.025599 0.401524
EDGE 2 -0.094920 -0.025599 -0.401524

#MMJT_TO_anneal_parms 21 9.931213599 9.757696469 9.631168186 2.612240641 1.673789210 1.850892313 0.094920473 0.025598767 0.401524396 0.266905757 0.685033197 0.165760172 0.221015920 0.489552103 0.831423923 0.213599450 -0.074231131 0.366491853 0.135791566 1.356913780 -0.004198584 0.637241943
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 6 1
# 0 9 1
# 1 25 1

Viewer

2L_2_439543

CIF file

CGD file