Viewer

10L_2_2547

Structure Data

Name

10L_2_2547

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

12.975

UC volume (Å³)

616.595

avg. TD₁₀

303

Lattice Parameters

9.163

25.443

5.290

90.000

150.003

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_10L_2_2547_2D_bgbmin.cif
# energy = 0.009985
#FD = 12.97 T-atoms/1000 Angstroms^3

_cell_length_a           9.1626
_cell_length_b           25.4431
_cell_length_c           5.2903
_cell_angle_alpha        90.0000
_cell_angle_beta         150.0030
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16696 0.21429 0.50037
O O_11_1 0.00000 0.19300 1.00000
O O_11_2 0.00000 0.19307 0.50000
O O_11_3 0.50000 0.19280 1.00000
O O_12_1 0.16790 0.27756 0.50155
Si Si2 0.16693 0.34083 0.50030
O O_22_1 0.00000 0.36214 1.00000
O O_22_2 0.00000 0.36205 0.50000
O O_22_3 0.50000 0.36230 1.00000

_iza_sc_Energy_eV_TO2 = 0.009985

_iza_sc_FrameworkDensity = 12.974569

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.166958 0.214292 0.500370
EDGE 1 -0.166958 0.214292 -0.500370
EDGE 1 -0.166958 0.214292 0.499630
EDGE 1 0.833042 0.214292 1.499630
EDGE 1 0.166930 0.340830 0.500304
ATOM 2 4 0.166930 0.340830 0.500304
EDGE 2 -0.166930 0.340830 -0.500304
EDGE 2 -0.166930 0.340830 0.499696
EDGE 2 0.833070 0.340830 1.499696
EDGE 2 0.166958 0.214292 0.500370

#MMJT_TO_anneal_parms 19 9.162589034 25.443134406 5.290263267 2.618045794 0.166957516 0.214291798 0.500369586 0.166930455 0.340830049 0.500303526 0.192996657 0.193071856 0.192804765 0.167903947 0.277562437 0.501546367 0.362139047 0.362047524 0.362303495 0.009984532
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 8 0
# 0 0 1
# 1 3 1
# 1 4 1
# 1 8 1

Viewer

10L_2_2547

CIF file

CGD file