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10L_2_10418

Structure Data

Name

10L_2_10418

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

22.198

UC volume (Å³)

270.290

avg. TD₁₀

454

Lattice Parameters

5.302

13.147

4.314

90.000

116.001

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 33 43 51 60 69 78 87 96 105 114 123 132
VS T1	4.6.6.6_{3}.6.6_{3}
CS T2	1 4 10 19 30 40 50 59 68 77 86 95 104 113 122 131
VS T2	4.6_{2}.4.6_{2}.6_{2}.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_10418_2D_bgbmin.cif
# energy = 0.676497
#FD = 22.20 T-atoms/1000 Angstroms^3

_cell_length_a           5.3024
_cell_length_b           13.1474
_cell_length_c           4.3138
_cell_angle_alpha        90.0000
_cell_angle_beta         116.0008
_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 0.20440 0.29058 0.41508
O O_11_1 0.00000 0.31055 1.00000
O O_11_2 0.00000 0.21668 0.50000
O O_11_3 0.50000 0.23167 0.50000
O O_12_1 0.30059 0.39337 0.68523
Si Si2 0.23155 0.50000 0.83190
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 = 0.676497

_iza_sc_FrameworkDensity = 22.198448

_iza_sc_avgTD10 = 453.333

loop_
_iza_sc_CoordinationSequence
1 4 11 21 33 43 51 60 69 78 87 96 105 114 123 132 
1 4 10 19 30 40 50 59 68 77 86 95 104 113 122 131

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6.6_{3}
4.6_{2}.4.6_{2}.6_{2}.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.204403 0.290578 0.415078
EDGE 1 -0.204403 0.290578 -0.415078
EDGE 1 -0.204403 0.290578 0.584922
EDGE 1 0.795597 0.290578 0.584922
EDGE 1 0.231546 0.500000 0.831898
ATOM 2 4 0.231546 0.500000 0.831898
EDGE 2 -0.231546 0.500000 0.168102
EDGE 2 -0.231546 0.500000 1.168102
EDGE 2 0.204403 0.290578 0.415078
EDGE 2 0.204403 0.709422 0.415078

#MMJT_TO_anneal_parms 15 5.302425096 13.147414243 4.313763791 2.024595178 0.204403095 0.290577841 0.415078048 0.231546370 0.831898091 0.310549258 0.216682173 0.231674268 0.300585182 0.393366542 0.685229539 0.676497099
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 7 0
# 0 0 1
# 1 4 1
# 1 5 1

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10L_2_10418

CIF file

CGD file