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10L_2_10703

Structure Data

Name

10L_2_10703

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

13.634

UC volume (Å³)

440.064

avg. TD₁₀

294

Lattice Parameters

12.789

8.252

4.172

90.000

88.380

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 32 37 43 49 55 60 65 71 77 83
VS T1	4.4.4.6_{3}.6_{2}.8_{2}
CS T2	1 4 10 16 20 26 32 38 44 48 54 60 66 72 76 82
VS T2	4.6_{2}.4.6_{2}.6.6_{4}

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_10703_2D_bgbmin.cif
# energy = 0.992735
#FD = 13.63 T-atoms/1000 Angstroms^3

_cell_length_a           12.7892
_cell_length_b           8.2517
_cell_length_c           4.1716
_cell_angle_alpha        90.0000
_cell_angle_beta         88.3798
_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 0.08945 0.17835 0.26987
O O_11_1 0.00000 0.20511 1.00000
O O_11_2 0.00000 0.14484 0.50000
O O_11_3 0.15067 0.00000 0.24434
O O_12_1 0.13986 0.33398 0.50924
Si Si2 0.09358 0.50000 0.69071
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.992735

_iza_sc_FrameworkDensity = 13.634152

_iza_sc_avgTD10 = 293.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 32 37 43 49 55 60 65 71 77 83 
1 4 10 16 20 26 32 38 44 48 54 60 66 72 76 82

loop_
_iza_sc_VertexSymbols
4.4.4.6_{3}.6_{2}.8_{2}
4.6_{2}.4.6_{2}.6.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.089451 0.178350 0.269872
EDGE 1 -0.089451 0.178350 -0.269872
EDGE 1 -0.089451 0.178350 0.730128
EDGE 1 0.089451 -0.178350 0.269872
EDGE 1 0.093578 0.500000 0.690713
ATOM 2 4 0.093578 0.500000 0.690713
EDGE 2 -0.093578 0.500000 0.309287
EDGE 2 -0.093578 0.500000 1.309287
EDGE 2 0.089451 0.178350 0.269872
EDGE 2 0.089451 0.821650 0.269872

#MMJT_TO_anneal_parms 16 12.789220856 8.251746669 4.171639928 1.542518751 0.089451238 0.178350262 0.269872020 0.093578303 0.690712831 0.205109790 0.144837653 0.150668676 0.244338274 0.139864156 0.333976001 0.509235344 0.992735227
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 21 0
# 0 0 1
# 1 4 1
# 1 5 1

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10L_2_10703

CIF file

CGD file