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12L_2_70280

Structure Data

Name

12L_2_70280

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

32.591

UC volume (Å³)

490.936

avg. TD₁₀

504

Lattice Parameters

25.938

6.979

14.412

90.000

169.153

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 34 46 58 70 82 94 106 118 130 142 154 166
VS T1	4.6.5.6.5.6
CS T2	1 4 10 19 28 38 51 64 76 88 100 112 124 136 148 160
VS T2	4.5.4.5.5.8_{2}

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_12L_2_70280_2D_bgbmin.cif
# energy = 0.771566
#FD = 32.59 T-atoms/1000 Angstroms^3

_cell_length_a           25.9383
_cell_length_b           6.9787
_cell_length_c           14.4121
_cell_angle_alpha        90.0000
_cell_angle_beta         169.1532
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21863 0.23375 0.33867
O O_11_1 0.00000 0.37632 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.18353 0.00000 0.26127
O O_12_1 0.48159 0.32754 0.74999
Si Si2 0.32237 0.21623 0.97737
O O_22_1 0.31300 0.00000 0.92585
O O_22_2 0.50661 0.21996 0.61779

_iza_sc_Energy_eV_TO2 = 0.771566

_iza_sc_FrameworkDensity = 32.590915

_iza_sc_avgTD10 = 503.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 28 38 51 64 76 88 100 112 124 136 148 160 
1 4 11 22 34 46 58 70 82 94 106 118 130 142 154 166

loop_
_iza_sc_VertexSymbols
4.5.4.5.5.8_{2}
4.6.5.6.5.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.218627 0.233752 0.338669
EDGE 1 -0.218627 0.233752 -0.338669
EDGE 1 0.281373 0.266248 0.661331
EDGE 1 0.218627 -0.233752 0.338669
EDGE 1 0.677627 0.216228 1.022633
ATOM 2 4 0.322373 0.216228 0.977367
EDGE 2 0.322373 -0.216228 0.977367
EDGE 2 0.822373 0.283772 1.977367
EDGE 2 0.781373 0.233752 1.661331
EDGE 2 -0.177627 0.283772 -0.022633

#MMJT_TO_anneal_parms 21 25.938313973 6.978672704 14.412142511 2.952280927 0.218627378 0.233751965 0.338669179 0.322372932 0.216228499 0.977367007 0.376318521 0.183528358 0.261268103 0.481594621 0.327535161 0.749994607 0.312998876 0.925852282 0.506610382 0.219961187 0.617788831 0.771565794
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 16 0
# 0 18 0
# 0 8 1
# 1 18 1
# 1 22 1

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12L_2_70280

CIF file

CGD file