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35L_2_465

Structure Data

Name

35L_2_465

Type Code

n/a

Spacegroup

C m m 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

11.912

UC volume (Å³)

671.559

avg. TD₁₀

303

Lattice Parameters

9.156

5.287

13.872

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_35L_2_465_2D_bgbmin.cif
# energy = 0.010253
#FD = 11.91 T-atoms/1000 Angstroms^3

_cell_length_a           9.1564
_cell_length_b           5.2871
_cell_length_c           13.8721
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m 2'
_symmetry_Int_Tables_number 35

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16745 0.50000 0.00000
O O_11_1 0.00000 0.50000 -0.03774
O O_11_2 0.25000 0.25000 -0.03995
O O_12_1 0.16979 0.50000 0.11604
Si Si2 0.16745 0.50000 0.23208
O O_22_1 0.00000 0.50000 0.26982
O O_22_2 0.25000 0.25000 0.27203

_iza_sc_Energy_eV_TO2 = 0.010253

_iza_sc_FrameworkDensity = 11.912489

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.167453 0.500000 0.000000
EDGE 1 -0.167453 0.500000 0.000000
EDGE 1 0.332547 0.000000 0.000000
EDGE 1 0.167453 0.500000 0.232080
EDGE 1 0.332547 1.000000 0.000000
ATOM 2 4 0.167453 0.500000 0.232080
EDGE 2 -0.167453 0.500000 0.232080
EDGE 2 0.332547 0.000000 0.232080
EDGE 2 0.167453 0.500000 0.000000
EDGE 2 0.332547 1.000000 0.232080

#MMJT_TO_anneal_parms 12 9.156418407 5.287141471 13.872058694 0.167453072 0.167453326 0.232080070 -0.037744570 -0.039945608 0.169788505 0.116040072 0.269824315 0.272025788 0.010253011
# Graph Descriptor
# 35
# 2
# 5 5 
# 5
# 0 6 0
# 0 9 0
# 0 0 1
# 1 6 1
# 1 9 1

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35L_2_465

CIF file

CGD file