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10L_2_1214

Structure Data

Name

10L_2_1214

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

22.809

UC volume (Å³)

350.732

avg. TD₁₀

410

Lattice Parameters

16.122

9.721

2.972

90.000

48.858

90.000

Topological Data

CS and VS

CS T1	1 4 10 18 26 36 46 54 62 70 78 86 94 102 110 118
VS T1	4.5.4.5.5.0
CS T2	1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118
VS T2	4.5.4.5.8_{2}.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_10L_2_1214_2D_bgbmin.cif
# energy = 0.569662
#FD = 22.81 T-atoms/1000 Angstroms^3

_cell_length_a           16.1224
_cell_length_b           9.7208
_cell_length_c           2.9717
_cell_angle_alpha        90.0000
_cell_angle_beta         48.8576
_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 0.29558 0.15366 0.49390
O O_11_1 0.36085 0.17307 0.76121
O O_11_2 0.24345 0.00000 0.68022
O O_12_1 0.19419 0.26128 0.84862
Si Si2 0.09788 0.34318 0.45602
O O_22_1 0.00000 0.37566 0.50000
O O_22_2 0.00000 0.24539 1.00000
O O_22_3 0.13379 0.50000 0.50814

_iza_sc_Energy_eV_TO2 = 0.569662

_iza_sc_FrameworkDensity = 22.809434

_iza_sc_avgTD10 = 409.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118 
1 4 10 18 26 36 46 54 62 70 78 86 94 102 110 118

loop_
_iza_sc_VertexSymbols
4.5.4.5.8_{2}.0
4.5.4.5.5.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.295582 0.153664 0.493903
EDGE 1 0.295582 0.153664 1.493903
EDGE 1 0.295582 -0.153664 0.493903
EDGE 1 0.097885 0.343175 1.456015
EDGE 1 0.295582 0.153664 -0.506097
ATOM 2 4 0.097885 0.343175 0.456015
EDGE 2 -0.097885 0.343175 0.543985
EDGE 2 -0.097885 0.343175 1.543985
EDGE 2 0.097885 0.656825 0.456015
EDGE 2 0.295582 0.153664 -0.506097

#MMJT_TO_anneal_parms 22 16.122375507 9.720802837 2.971698746 0.852726790 0.295582112 0.153664360 0.493903212 0.097884721 0.343175310 0.456015456 0.360845589 0.173073583 0.761207133 0.243451508 0.680218025 0.194189875 0.261276526 0.848620231 0.375661376 0.245392339 0.133786586 0.508141768 0.569661554
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 1 0
# 0 21 0
# 0 1 1
# 1 4 1
# 1 5 1
# 1 24 1

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10L_2_1214

CIF file

CGD file