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2L_2_439247

Structure Data

Name

2L_2_439247

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

18.554

UC volume (Å³)

215.590

avg. TD₁₀

216

Lattice Parameters

14.112

5.038

8.180

128.686

124.443

99.949

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_439247_2D_bgbmin.cif
# energy = 0.621897
#FD = 18.55 T-atoms/1000 Angstroms^3

_cell_length_a           14.1119
_cell_length_b           5.0380
_cell_length_c           8.1803
_cell_angle_alpha        128.6860
_cell_angle_beta         124.4430
_cell_angle_gamma        99.9491
_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 0.09792 0.22037 0.51291
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.20620 0.15403 0.67660
O O_12_2 0.24260 -0.10420 0.89214
O O_12_3 0.13257 1.28107 -0.03706
Si Si2 0.26821 0.33074 0.00381
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.621897

_iza_sc_FrameworkDensity = 18.553810

_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 0.097921 0.220373 0.512914
EDGE 1 -0.097921 -0.220373 0.487086
EDGE 1 0.268212 0.330743 1.003808
EDGE 1 0.268212 1.330743 1.003808
EDGE 1 -0.268212 -0.330743 -0.003808
ATOM 2 4 0.268212 0.330743 0.003808
EDGE 2 0.731788 1.669257 0.996192
EDGE 2 0.097921 0.220373 -0.487086
EDGE 2 0.097921 -0.779627 -0.487086
EDGE 2 -0.097921 -0.220373 -0.512914

#MMJT_TO_anneal_parms 21 14.111926802 5.037979502 8.180325353 2.245995084 2.171940621 1.744440745 0.097920547 0.220373077 0.512914005 0.268211877 0.330742901 0.003808341 0.206204433 0.154027676 0.676598102 0.242602465 -0.104199944 0.892143355 0.132571481 1.281074299 -0.037062126 0.621897417
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 4 1
# 0 9 1
# 1 25 1

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2L_2_439247

CIF file

CGD file