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53L_2_1396

Structure Data

Name

53L_2_1396

Type Code

n/a

Spacegroup

P m n a

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

13.257

UC volume (Å³)

1206.880

avg. TD₁₀

276

Lattice Parameters

11.339

12.108

8.791

90.000

Topological Data

CS and VS

CS T1	1 4 7 11 19 26 29 36 40 46 52 59 59 68 73 79
VS T1	3.4.3.10_{6}.6_{2}.0
CS T2	1 4 8 13 20 26 30 37 41 46 52 57 62 69 73 78
VS T2	3.10_{13}.4.6_{2}.6_{2}.10_{9}

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_53L_2_1396_2D_bgbmin.cif
# energy = 0.160137
#FD = 13.26 T-atoms/1000 Angstroms^3

_cell_length_a           11.3392
_cell_length_b           12.1076
_cell_length_c           8.7907
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19462 0.57286 0.11175
O O_11_1 0.25000 0.64275 0.25000
O O_11_2 0.28276 0.50000 0.00000
O O_12_1 0.11386 0.48550 0.19927
O O_12_2 0.12386 0.34026 -0.00478
Si Si2 0.12289 0.35385 0.17854
O O_22_1 0.25000 0.30898 0.25000
O O_22_2 0.00000 0.29862 0.24582

_iza_sc_Energy_eV_TO2 = 0.160137

_iza_sc_FrameworkDensity = 13.257326

_iza_sc_avgTD10 = 274.500

loop_
_iza_sc_CoordinationSequence
1 4 7 11 19 26 29 36 40 46 52 59 59 68 73 79 
1 4 8 13 20 26 30 37 41 46 52 57 62 69 73 78

loop_
_iza_sc_VertexSymbols
3.4.3.10_{6}.6_{2}.0
3.10_{13}.4.6_{2}.6_{2}.10_{9}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.194625 0.572857 0.111750
EDGE 1 0.305375 0.572857 0.388250
EDGE 1 0.194625 0.427143 -0.111750
EDGE 1 0.122893 0.353849 0.178541
EDGE 1 0.122893 0.646151 -0.178541
ATOM 2 4 0.122893 0.353849 0.178541
EDGE 2 0.377107 0.353849 0.321459
EDGE 2 -0.122893 0.353849 0.178541
EDGE 2 0.194625 0.572857 0.111750
EDGE 2 0.194625 0.427143 -0.111750

#MMJT_TO_anneal_parms 20 11.339246912 12.107568928 8.790688522 0.194624781 0.572857440 0.111749791 0.122893242 0.353848507 0.178540696 0.642747012 0.282757069 0.113855940 0.485497191 0.199269794 0.123855452 0.340259159 -0.004783711 0.308981522 0.298624182 0.245824583 0.160136601
# Graph Descriptor
# 53
# 2
# 0 0 
# 6
# 0 3 0
# 0 7 0
# 0 0 1
# 0 7 1
# 1 3 1
# 1 21 1

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53L_2_1396

CIF file

CGD file