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83L_2_103

Structure Data

Name

83L_2_103

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

20.801

UC volume (Å³)

769.205

avg. TD₁₀

418

Lattice Parameters

7.468

13.792

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 27 37 48 59 69 80 91 101 112 123 133 144
VS T1	4.8.4.8.4.8
CS T2	1 4 7 10 18 31 43 53 64 75 85 96 107 117 128 139
VS T2	4.4.4.4.4.8

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_103_2D_bgbmin.cif
# energy = 0.334496
#FD = 20.80 T-atoms/1000 Angstroms^3

_cell_length_a           7.4680
_cell_length_b           7.4680
_cell_length_c           13.7922
_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 0.02412 0.30254 0.31500
O O_11_1 0.50000 0.00000 0.37107
O O_11_2 0.19279 0.16632 0.33807
O O_12_1 0.08708 0.35784 0.20346
Si Si2 0.08357 0.27926 0.09710
O O_22_1 -0.11570 0.21462 0.09513
O O_22_2 0.13421 0.39927 0.00000

_iza_sc_Energy_eV_TO2 = 0.334496

_iza_sc_FrameworkDensity = 20.800895

_iza_sc_avgTD10 = 416.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 27 37 48 59 69 80 91 101 112 123 133 144 
1 4 7 10 18 31 43 53 64 75 85 96 107 117 128 139

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8
4.4.4.4.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.024116 0.302538 0.314996
EDGE 1 -0.024116 0.697462 0.314996
EDGE 1 -0.302538 0.024116 0.314996
EDGE 1 0.083574 0.279258 0.097098
EDGE 1 0.302538 -0.024116 0.314996
ATOM 2 4 0.083574 0.279258 0.097098
EDGE 2 -0.279258 0.083574 0.097098
EDGE 2 0.083574 0.279258 -0.097098
EDGE 2 0.024116 0.302538 0.314996
EDGE 2 0.279258 -0.083574 0.097098

#MMJT_TO_anneal_parms 20 7.467974731 13.792159930 0.024115732 0.302537931 0.314995778 0.083573837 0.279257535 0.097097570 0.371069505 0.192786756 0.166322295 0.338073552 0.087081936 0.357844633 0.203456261 -0.115704834 0.214618774 0.095131398 0.134207461 0.399266419 0.334495650
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 2 0
# 0 5 0
# 0 0 1
# 1 5 1
# 1 17 1

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83L_2_103

CIF file

CGD file