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85L_2_1704

Structure Data

Name

85L_2_1704

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.92

FD (T/1000 Å³)

22.250

UC volume (Å³)

719.110

avg. TD₁₀

540

Lattice Parameters

7.162

14.020

90.000

Topological Data

CS and VS

CS T1	1 4 6 16 37 62 59 66 92 95 96 107 134 140 137 149
VS T1	3.6.3.8.3.8
CS T2	1 4 11 23 39 56 61 71 83 93 103 115 125 135 147 157
VS T2	4.10.6.6.8.8

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_85L_2_1704_2D_bgbmin.cif
# energy = 0.923794
#FD = 22.25 T-atoms/1000 Angstroms^3

_cell_length_a           7.1618
_cell_length_b           7.1618
_cell_length_c           14.0201
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n:1'
_symmetry_Int_Tables_number 85

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22399 0.03088 0.26450
O O_11_1 0.50000 0.50000 0.29365
O O_11_2 0.31500 -0.15715 0.31662
O O_12_1 0.30096 0.15823 0.15890
Si Si2 0.39806 0.32440 0.07163
O O_22_1 0.00000 0.00000 0.11989
O O_22_2 0.25191 0.45160 0.01150

_iza_sc_Energy_eV_TO2 = 0.923794

_iza_sc_FrameworkDensity = 22.249547

_iza_sc_avgTD10 = 539.500

loop_
_iza_sc_CoordinationSequence
1 4 11 23 39 56 61 71 83 93 103 115 125 135 147 157 
1 4 6 16 37 62 59 66 92 95 96 107 134 140 137 149

loop_
_iza_sc_VertexSymbols
4.10.6.6.8.8
3.6.3.8.3.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.223994 0.030878 0.264498
EDGE 1 -0.223994 -0.030878 0.264498
EDGE 1 0.469122 -0.276006 0.264498
EDGE 1 0.398059 0.324398 0.071632
EDGE 1 0.530878 0.276006 0.264498
ATOM 2 4 0.398059 0.324398 0.071632
EDGE 2 0.601941 0.675602 0.071632
EDGE 2 0.324398 0.601941 -0.071632
EDGE 2 0.223994 0.030878 0.264498
EDGE 2 0.675602 0.398059 -0.071632

#MMJT_TO_anneal_parms 19 7.161832895 14.020078245 0.223993912 0.030877695 0.264497622 0.398059066 0.324397928 0.071631657 0.293645039 0.314997025 -0.157146618 0.316616777 0.300960148 0.158229053 0.158904482 0.119893814 0.251910472 0.451603503 0.011500089 0.923793902
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 6 0
# 0 0 1
# 1 4 1
# 1 21 1

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85L_2_1704

CIF file

CGD file