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2L_2_443075

Structure Data

Name

2L_2_443075

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

16.194

UC volume (Å³)

247.009

avg. TD₁₀

216

Lattice Parameters

7.025

14.086

10.674

16.616

55.419

55.184

Topological Data

CS and VS

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

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_443075_2D_bgbmin.cif
# energy = 0.632326
#FD = 16.19 T-atoms/1000 Angstroms^3

_cell_length_a           7.0246
_cell_length_b           14.0865
_cell_length_c           10.6737
_cell_angle_alpha        16.6157
_cell_angle_beta         55.4191
_cell_angle_gamma        55.1843
_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 0.00247 0.03018 0.31865
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.23271 -0.24000 0.58976
O O_12_2 0.22152 1.11741 0.47131
O O_12_3 0.04429 0.57481 0.12650
Si Si2 0.24643 0.48724 0.04914
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.632326

_iza_sc_FrameworkDensity = 16.193843

_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 0.002468 0.030185 0.318649
EDGE 1 -0.002468 -0.030185 0.681351
EDGE 1 0.246433 -0.512762 1.049144
EDGE 1 -0.246433 -0.487238 0.950856
EDGE 1 -0.246433 0.512762 -0.049144
ATOM 2 4 0.246433 0.487238 0.049144
EDGE 2 0.753567 0.512762 -0.049144
EDGE 2 0.002468 1.030185 -0.681351
EDGE 2 -0.002468 -0.030185 0.681351
EDGE 2 -0.002468 0.969815 -0.318649

#MMJT_TO_anneal_parms 21 7.024580881 14.086487019 10.673665806 0.289998614 0.967246089 0.963146930 0.002467957 0.030184577 0.318649017 0.246432732 0.487237569 0.049144095 0.232713458 -0.239997787 0.589762010 0.221515306 1.117412347 0.471307852 0.044287415 0.574813159 0.126495391 0.632326015
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 7 1
# 0 10 1
# 0 12 1
# 1 21 1

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2L_2_443075

CIF file

CGD file