Viewer

83L_2_104

Structure Data

Name

83L_2_104

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

13.323

UC volume (Å³)

1200.919

avg. TD₁₀

496

Lattice Parameters

7.301

22.527

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 45 55 64 77 87 96 109 119 128 141 151
VS T1	4.5.4.5.4.8_{3}
CS T2	1 4 11 22 33 46 58 66 77 89 98 109 121 130 141 153
VS T2	4.5.5.5.8.8

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_83L_2_104_2D_bgbmin.cif
# energy = 0.096257
#FD = 13.32 T-atoms/1000 Angstroms^3

_cell_length_a           7.3014
_cell_length_b           7.3014
_cell_length_c           22.5269
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m'
_symmetry_Int_Tables_number 83

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01506 0.29222 0.18421
O O_11_1 0.50000 0.00000 0.21077
O O_11_2 0.18878 0.17284 0.20609
O O_12_1 0.05757 0.30185 0.11294
Si Si2 0.22270 0.37618 0.06840
O O_22_1 0.26685 0.58927 0.08019
O O_22_2 0.16028 0.34823 0.00000

_iza_sc_Energy_eV_TO2 = 0.096257

_iza_sc_FrameworkDensity = 13.323103

_iza_sc_avgTD10 = 495.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 33 46 58 66 77 89 98 109 121 130 141 153 
1 4 9 17 30 45 55 64 77 87 96 109 119 128 141 151

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.5.4.5.4.8_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.015056 0.292224 0.184210
EDGE 1 -0.015056 0.707776 0.184210
EDGE 1 -0.292224 0.015056 0.184210
EDGE 1 0.222702 0.376180 0.068399
EDGE 1 0.292224 -0.015056 0.184210
ATOM 2 4 0.222702 0.376180 0.068399
EDGE 2 0.623820 0.222702 0.068399
EDGE 2 0.222702 0.376180 -0.068399
EDGE 2 0.015056 0.292224 0.184210
EDGE 2 0.376180 0.777298 0.068399

#MMJT_TO_anneal_parms 20 7.301408388 22.526894711 0.015056458 0.292224128 0.184209909 0.222702262 0.376180033 0.068398806 0.210765657 0.188780533 0.172836614 0.206089981 0.057574890 0.301847628 0.112943383 0.266851851 0.589265298 0.080189286 0.160284917 0.348232634 0.096257198
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 2 0
# 0 5 0
# 0 0 1
# 1 6 1
# 1 17 1

Viewer

83L_2_104

CIF file

CGD file