Viewer

2L_2_50859

Structure Data

Name

2L_2_50859

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

32.560

UC volume (Å³)

122.852

avg. TD₁₀

382

Lattice Parameters

17.085

10.931

2.992

45.181

122.376

159.182

Topological Data

CS and VS

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

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_50859_2D_bgbmin.cif
# energy = 0.463060
#FD = 32.56 T-atoms/1000 Angstroms^3

_cell_length_a           17.0852
_cell_length_b           10.9315
_cell_length_c           2.9922
_cell_angle_alpha        45.1805
_cell_angle_beta         122.3756
_cell_angle_gamma        159.1822
_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 0.18033 0.01912 0.01262
O O_11_1 0.23142 0.00835 0.69869
O O_12_1 0.34076 0.47914 0.32535
O O_12_2 0.11674 1.44060 -0.25073
Si Si2 0.24921 0.50141 0.23698
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.463060

_iza_sc_FrameworkDensity = 32.559537

_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 0.180327 0.019123 0.012617
EDGE 1 0.180327 0.019123 1.012617
EDGE 1 0.249208 0.501411 -0.763015
EDGE 1 -0.249208 -0.501411 -0.236985
EDGE 1 0.180327 0.019123 -0.987383
ATOM 2 4 0.249208 0.501411 0.236985
EDGE 2 -0.249208 -0.501411 1.763015
EDGE 2 0.750792 1.498589 -0.236985
EDGE 2 0.180327 0.019123 1.012617
EDGE 2 -0.180327 -0.019123 -0.012617

#MMJT_TO_anneal_parms 21 17.085159320 10.931492759 2.992198866 0.788548255 2.135857925 2.778253001 0.180326807 0.019123144 0.012616983 0.249207906 0.501411067 0.236984755 0.231415090 0.008349683 0.698694897 0.340761262 0.479135858 0.325349575 0.116741554 1.440601630 -0.250734608 0.463059960
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 2 1
# 0 9 1
# 1 11 1
# 1 24 1

Viewer

2L_2_50859

CIF file

CGD file