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10L_2_6452

Structure Data

Name

10L_2_6452

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

13.068

UC volume (Å³)

612.195

avg. TD₁₀

303

Lattice Parameters

10.488

12.849

5.246

90.000

120.010

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_10L_2_6452_2D_bgbmin.cif
# energy = 0.009846
#FD = 13.07 T-atoms/1000 Angstroms^3

_cell_length_a           10.4883
_cell_length_b           12.8490
_cell_length_c           5.2460
_cell_angle_alpha        90.0000
_cell_angle_beta         120.0100
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16598 0.12573 0.62738
O O_11_1 0.00000 0.16935 0.50000
O O_11_2 0.16387 0.00000 0.62679
O O_12_1 0.23033 0.16674 0.42156
O O_12_2 0.26963 0.16747 0.96091
Si Si2 0.33403 0.12572 0.29473
O O_22_1 0.50000 0.16930 0.50000
O O_22_2 0.33629 0.00000 0.29633

_iza_sc_Energy_eV_TO2 = 0.009846

_iza_sc_FrameworkDensity = 13.067862

_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 0.165979 0.125728 0.627384
EDGE 1 -0.165979 0.125728 0.372616
EDGE 1 0.165979 -0.125728 0.627384
EDGE 1 0.334028 0.125720 0.294735
EDGE 1 0.334028 0.125720 1.294735
ATOM 2 4 0.334028 0.125720 0.294735
EDGE 2 0.665972 0.125720 0.705265
EDGE 2 0.334028 -0.125720 0.294735
EDGE 2 0.165979 0.125728 0.627384
EDGE 2 0.165979 0.125728 -0.372616

#MMJT_TO_anneal_parms 22 10.488307811 12.848952014 5.245966821 2.094570014 0.165978973 0.125728259 0.627383797 0.334027624 0.125719949 0.294734579 0.169347089 0.163867586 0.626792417 0.230325432 0.166738492 0.421564224 0.269627769 0.167473567 0.960907075 0.169300604 0.336293772 0.296330143 0.009846491
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 4 0
# 0 21 0
# 0 0 1
# 0 1 1
# 1 7 1
# 1 21 1

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10L_2_6452

CIF file

CGD file