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83L_2_514

Structure Data

Name

83L_2_514

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

9.974

UC volume (Å³)

1604.091

avg. TD₁₀

270

Lattice Parameters

10.252

15.264

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77
VS T1	4.4.4.8.4.8

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_514_2D_bgbmin.cif
# energy = 0.010893
#FD = 9.97 T-atoms/1000 Angstroms^3

_cell_length_a           10.2515
_cell_length_b           10.2515
_cell_length_c           15.2635
_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 0.14617 0.35377 0.10571
O O_11_1 0.15090 0.34779 0.00000
O O_12_1 0.24978 0.24982 0.14591
O O_12_2 0.31800 0.00000 0.13870
O O_12_3 0.18342 0.50001 0.13782
Si Si2 0.35374 0.14619 0.10572
O O_22_1 0.34780 0.15093 0.00000

_iza_sc_Energy_eV_TO2 = 0.010893

_iza_sc_FrameworkDensity = 9.974412

_iza_sc_avgTD10 = 269.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77 
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.146169 0.353774 0.105715
EDGE 1 0.146169 0.353774 -0.105715
EDGE 1 0.353743 0.146194 0.105721
EDGE 1 -0.146194 0.353743 0.105721
EDGE 1 0.146194 0.646257 0.105721
ATOM 2 4 0.353743 0.146194 0.105721
EDGE 2 0.353743 0.146194 -0.105721
EDGE 2 0.146169 0.353774 0.105715
EDGE 2 0.353774 -0.146169 0.105715
EDGE 2 0.646226 0.146169 0.105715

#MMJT_TO_anneal_parms 21 10.251546943 15.263490158 0.146169027 0.353773646 0.105714923 0.353742607 0.146193757 0.105720623 0.150901674 0.347794140 0.249778695 0.249815652 0.145907234 0.317996568 0.000004398 0.138697395 0.183417287 0.500011748 0.137824499 0.347795404 0.150930116 0.010893465
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 17 0
# 0 0 1
# 0 5 1
# 0 8 1
# 1 17 1

Viewer

83L_2_514

CIF file

CGD file