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2L_2_414088

Structure Data

Name

2L_2_414088

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

9.031

UC volume (Å³)

442.920

avg. TD₁₀

216

Lattice Parameters

39.086

25.477

13.025

163.726

25.263

169.340

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_414088_2D_bgbmin.cif
# energy = 0.699857
#FD = 9.03 T-atoms/1000 Angstroms^3

_cell_length_a           39.0859
_cell_length_b           25.4765
_cell_length_c           13.0253
_cell_angle_alpha        163.7256
_cell_angle_beta         25.2626
_cell_angle_gamma        169.3398
_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 0.05007 0.33247 0.49926
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.21067 -0.27018 0.92504
O O_12_2 0.20976 1.11142 0.63810
O O_12_3 0.28468 -0.08372 0.86594
Si Si2 0.38330 0.30956 0.55959
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.699857

_iza_sc_FrameworkDensity = 9.030943

_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 0.050071 0.332469 0.499261
EDGE 1 -0.050071 -0.332469 -0.499261
EDGE 1 0.383299 1.309563 1.559585
EDGE 1 -0.383299 -0.309563 0.440415
EDGE 1 0.616701 1.690437 1.440415
ATOM 2 4 0.383299 0.309563 0.559585
EDGE 2 0.616701 0.690437 0.440415
EDGE 2 0.050071 -0.667531 -0.500739
EDGE 2 -0.050071 -0.332469 0.500739
EDGE 2 0.949929 1.667531 1.500739

#MMJT_TO_anneal_parms 21 39.085897589 25.476538881 13.025327304 2.857550009 0.440915417 2.955537886 0.050071459 0.332468943 0.499260684 0.383298957 0.309562986 0.559585432 0.210673532 -0.270175163 0.925037207 0.209758828 1.111421852 0.638099660 0.284682125 -0.083716835 0.865943602 0.699856708
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 4 1
# 0 10 1
# 0 26 1
# 1 22 1

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2L_2_414088

CIF file

CGD file