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2L_2_406295

Structure Data

Name

2L_2_406295

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

10.832

UC volume (Å³)

369.271

avg. TD₁₀

216

Lattice Parameters

12.507

7.129

5.019

68.995

94.624

117.307

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_406295_2D_bgbmin.cif
# energy = 0.619448
#FD = 10.83 T-atoms/1000 Angstroms^3

_cell_length_a           12.5069
_cell_length_b           7.1289
_cell_length_c           5.0185
_cell_angle_alpha        68.9953
_cell_angle_beta         94.6242
_cell_angle_gamma        117.3066
_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 0.10517 0.17720 0.08897
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.05420 0.29324 0.23496
O O_12_2 0.13742 0.29982 0.74217
O O_12_3 -0.11220 1.04808 0.68989
Si Si2 0.01974 0.28220 0.54625
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.619448

_iza_sc_FrameworkDensity = 10.832230

_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 0.105170 0.177205 0.088974
EDGE 1 -0.105170 -0.177205 -0.088974
EDGE 1 0.019743 0.282198 0.546251
EDGE 1 0.019743 0.282198 -0.453749
EDGE 1 -0.019743 -0.282198 0.453749
ATOM 2 4 0.019743 0.282198 0.546251
EDGE 2 -0.019743 0.717802 0.453749
EDGE 2 0.105170 0.177205 0.088974
EDGE 2 0.105170 0.177205 1.088974
EDGE 2 -0.105170 -0.177205 0.911026

#MMJT_TO_anneal_parms 21 12.506858380 7.128933341 5.018462987 1.204195052 1.651503085 2.047385924 0.105169554 0.177204712 0.088973711 0.019743376 0.282197766 0.546251319 0.054195401 0.293236419 0.234961394 0.137420440 0.299821605 0.742174702 -0.112197724 1.048075197 0.689889001 0.619447548
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 10 1
# 1 13 1

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2L_2_406295

CIF file

CGD file