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2L_2_106254

Structure Data

Name

2L_2_106254

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

33.041

UC volume (Å³)

121.063

avg. TD₁₀

505

Lattice Parameters

26.355

4.568

6.292

154.509

21.808

147.365

Topological Data

CS and VS

CS T1	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.6.6.6_{2}.0
CS T2	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.5.6_{2}.6.6

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_2L_2_106254_2D_bgbmin.cif
# energy = 0.463685
#FD = 33.04 T-atoms/1000 Angstroms^3

_cell_length_a           26.3552
_cell_length_b           4.5679
_cell_length_c           6.2918
_cell_angle_alpha        154.5089
_cell_angle_beta         21.8077
_cell_angle_gamma        147.3652
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30704 0.06049 0.60235
O O_11_1 0.39218 -0.42326 0.78004
O O_12_1 0.20999 0.61818 1.22444
O O_12_2 0.21654 -0.53668 0.68786
Si Si2 0.11495 0.52098 0.32162
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.00000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.463685

_iza_sc_FrameworkDensity = 33.040538

_iza_sc_avgTD10 = 504.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146 
1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{2}.0
5.5.5.6_{2}.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.307040 0.060489 0.602352
EDGE 1 0.307040 1.060489 1.602352
EDGE 1 0.114953 0.520976 1.321622
EDGE 1 0.114953 -0.479024 1.321622
EDGE 1 0.307040 -0.939511 -0.397648
ATOM 2 4 0.114953 0.520976 0.321622
EDGE 2 -0.114953 -0.520976 0.678378
EDGE 2 -0.114953 1.479024 1.678378
EDGE 2 0.307040 0.060489 -0.397648
EDGE 2 0.307040 1.060489 -0.397648

#MMJT_TO_anneal_parms 21 26.355247740 4.567925059 6.291782018 2.696688686 0.380616690 2.572007705 0.307040194 0.060489100 0.602351798 0.114952838 0.520975605 0.321621585 0.392177471 -0.423261042 0.780042854 0.209988543 0.618184141 1.224437176 0.216537575 -0.536675689 0.687859487 0.463685176
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 1 1
# 0 7 1
# 1 10 1
# 1 17 1

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2L_2_106254

CIF file

CGD file