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2L_2_105735

Structure Data

Name

2L_2_105735

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

31.578

UC volume (Å³)

126.670

avg. TD₁₀

382

Lattice Parameters

7.822

8.594

7.928

159.427

137.437

46.455

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.4.4.0.6_{2}.6_{2}
CS T2	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.8_{8}.4.8_{12}.4.8_{12}

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_105735_2D_bgbmin.cif
# energy = 0.448118
#FD = 31.58 T-atoms/1000 Angstroms^3

_cell_length_a           7.8225
_cell_length_b           8.5936
_cell_length_c           7.9276
_cell_angle_alpha        159.4267
_cell_angle_beta         137.4369
_cell_angle_gamma        46.4547
_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 0.17452 0.47966 0.32208
O O_11_1 0.22925 -0.03049 0.75794
O O_12_1 0.34037 0.49278 0.63305
O O_12_2 0.12639 0.50443 0.83283
Si Si2 0.24967 0.25146 0.50141
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.448118

_iza_sc_FrameworkDensity = 31.578250

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.174521 0.479664 0.322081
EDGE 1 0.174521 1.479664 1.322081
EDGE 1 0.249674 0.251458 0.501408
EDGE 1 -0.249674 0.748542 0.498592
EDGE 1 0.174521 -0.520336 -0.677919
ATOM 2 4 0.249674 0.251458 0.501408
EDGE 2 -0.249674 -0.251458 -0.501408
EDGE 2 0.750326 -0.251458 0.498592
EDGE 2 0.174521 0.479664 0.322081
EDGE 2 -0.174521 0.520336 0.677919

#MMJT_TO_anneal_parms 21 7.822462653 8.593601333 7.927574055 2.782520030 2.398725644 0.810787277 0.174521097 0.479663500 0.322081063 0.249673738 0.251458136 0.501407553 0.229252602 -0.030494976 0.757937901 0.340373536 0.492782291 0.633051829 0.126389902 0.504432492 0.832826477 0.448118138
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 0 1
# 0 13 1
# 1 9 1
# 1 19 1

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2L_2_105735

CIF file

CGD file