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2L_2_442881

Structure Data

Name

2L_2_442881

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

19.583

UC volume (Å³)

204.255

avg. TD₁₀

216

Lattice Parameters

7.653

7.259

9.831

29.064

129.557

122.485

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_442881_2D_bgbmin.cif
# energy = 0.803549
#FD = 19.58 T-atoms/1000 Angstroms^3

_cell_length_a           7.6526
_cell_length_b           7.2589
_cell_length_c           9.8309
_cell_angle_alpha        29.0641
_cell_angle_beta         129.5574
_cell_angle_gamma        122.4852
_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 0.03880 0.41998 0.27586
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.27549 0.24450 0.44235
O O_12_2 0.08344 0.62875 0.60490
O O_12_3 0.10538 1.30122 0.07702
Si Si2 0.24529 0.99996 0.43866
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.803549

_iza_sc_FrameworkDensity = 19.583124

_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 0.038801 0.419978 0.275864
EDGE 1 -0.038801 -0.419978 0.724136
EDGE 1 0.245287 -0.000039 0.438664
EDGE 1 -0.245287 0.000039 0.561336
EDGE 1 -0.245287 1.000039 -0.438664
ATOM 2 4 0.245287 0.999961 0.438664
EDGE 2 0.754713 1.000039 0.561336
EDGE 2 0.038801 1.419978 0.275864
EDGE 2 -0.038801 0.580022 0.724136
EDGE 2 -0.038801 1.580022 -0.275864

#MMJT_TO_anneal_parms 21 7.652645951 7.258942135 9.830903214 0.507264147 2.261203049 2.137769525 0.038801113 0.419977783 0.275863734 0.245286694 0.999960694 0.438663585 0.275489253 0.244499900 0.442347625 0.083442589 0.628753441 0.604899375 0.105382921 1.301218558 0.077015882 0.803549323
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 6 1
# 0 13 1
# 0 15 1
# 1 25 1

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2L_2_442881

CIF file

CGD file