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53L_2_1356

Structure Data

Name

53L_2_1356

Type Code

n/a

Spacegroup

P m n a

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

31.568

UC volume (Å³)

506.839

avg. TD₁₀

346

Lattice Parameters

6.095

7.149

11.632

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 20 28 36 44 52 60 68 76 84 92 100 108
VS T1	4.4.4.6_{2}.4.0
CS T2	1 4 9 16 23 30 39 47 54 63 71 78 87 95 102 111
VS T2	4.4.4.8_{2}.6_{2}.8_{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_53L_2_1356_2D_bgbmin.cif
# energy = 0.472996
#FD = 31.57 T-atoms/1000 Angstroms^3

_cell_length_a           6.0947
_cell_length_b           7.1493
_cell_length_c           11.6320
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24231 0.61131 0.12111
O O_11_1 0.25000 0.51146 0.25000
O O_11_2 0.30272 0.50000 0.00000
O O_11_3 0.00000 0.61124 0.09785
O O_12_1 0.27985 -0.16552 0.12564
Si Si2 0.25497 0.06007 0.12124
O O_22_1 0.25000 0.13024 0.25000
O O_22_2 0.00000 0.12689 0.07477
O O_22_3 0.50000 0.14399 0.07382

_iza_sc_Energy_eV_TO2 = 0.472996

_iza_sc_FrameworkDensity = 31.567931

_iza_sc_avgTD10 = 345.500

loop_
_iza_sc_CoordinationSequence
1 4 9 16 23 30 39 47 54 63 71 78 87 95 102 111 
1 4 8 13 20 28 36 44 52 60 68 76 84 92 100 108

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.6_{2}.8_{2}
4.4.4.6_{2}.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.242310 0.611315 0.121107
EDGE 1 0.257690 0.611315 0.378893
EDGE 1 0.242310 0.388685 -0.121107
EDGE 1 -0.242310 0.611315 0.121107
EDGE 1 0.254969 1.060073 0.121236
ATOM 2 4 0.254969 0.060073 0.121236
EDGE 2 0.245031 0.060073 0.378764
EDGE 2 -0.254969 0.060073 0.121236
EDGE 2 0.745031 0.060073 0.121236
EDGE 2 0.242310 -0.388685 0.121107

#MMJT_TO_anneal_parms 21 6.094745703 7.149289394 11.632026728 0.242309772 0.611314710 0.121106605 0.254969248 0.060072509 0.121236446 0.511462211 0.302723955 0.611241565 0.097845298 0.279852277 -0.165522584 0.125639152 0.130239520 0.126892821 0.074771367 0.143992143 0.073821293 0.472995794
# Graph Descriptor
# 53
# 2
# 0 0 
# 7
# 0 3 0
# 0 7 0
# 0 21 0
# 0 1 1
# 1 3 1
# 1 21 1
# 1 24 1

Viewer

53L_2_1356

CIF file

CGD file