Viewer

2L_2_107674

Structure Data

Name

2L_2_107674

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

33.293

UC volume (Å³)

120.145

avg. TD₁₀

382

Lattice Parameters

7.896

9.363

7.880

162.229

43.032

136.488

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_107674_2D_bgbmin.cif
# energy = 0.496731
#FD = 33.29 T-atoms/1000 Angstroms^3

_cell_length_a           7.8959
_cell_length_b           9.3628
_cell_length_c           7.8804
_cell_angle_alpha        162.2292
_cell_angle_beta         43.0320
_cell_angle_gamma        136.4885
_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 0.16807 0.31423 0.00084
O O_11_1 0.22646 -0.08397 0.65869
O O_12_1 0.33893 0.20734 0.58896
O O_12_2 0.12719 0.84837 0.01527
Si Si2 0.25132 0.27362 0.53081
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.496731

_iza_sc_FrameworkDensity = 33.293311

_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 0.168071 0.314225 0.000841
EDGE 1 0.168071 1.314225 1.000841
EDGE 1 0.251315 0.273621 -0.469187
EDGE 1 -0.251315 -0.273621 -0.530813
EDGE 1 0.168071 -0.685775 -0.999159
ATOM 2 4 0.251315 0.273621 0.530813
EDGE 2 -0.251315 0.726379 1.469187
EDGE 2 0.748685 0.726379 0.469187
EDGE 2 0.168071 0.314225 1.000841
EDGE 2 -0.168071 -0.314225 -0.000841

#MMJT_TO_anneal_parms 21 7.895901589 9.362820826 7.880351035 2.831433550 0.751049692 2.382173091 0.168071477 0.314225419 0.000840973 0.251315352 0.273621048 0.530813312 0.226461411 -0.083971218 0.658692312 0.338933453 0.207340810 0.588956965 0.127194390 0.848365819 0.015271840 0.496730949
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 9 1
# 1 14 1
# 1 22 1

Viewer

2L_2_107674

CIF file

CGD file