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54L_2_127529

Structure Data

Name

54L_2_127529

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

13.343

UC volume (Å³)

1199.130

avg. TD₁₀

303

Lattice Parameters

5.175

25.819

8.975

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_54L_2_127529_2D_bgbmin.cif
# energy = 0.010090
#FD = 13.34 T-atoms/1000 Angstroms^3

_cell_length_a           5.1750
_cell_length_b           25.8185
_cell_length_c           8.9748
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06371 0.33684 0.08554
O O_11_1 0.00000 0.35963 0.25000
O O_11_2 0.34606 0.35662 0.03148
O O_12_1 0.06062 0.27451 0.09094
Si Si2 0.06366 0.21225 0.08566
O O_22_1 0.00000 0.18947 0.25000
O O_22_2 0.65411 0.19249 0.46867

_iza_sc_Energy_eV_TO2 = 0.010090

_iza_sc_FrameworkDensity = 13.343109

_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 0.063710 0.336836 0.085538
EDGE 1 -0.063710 0.336836 0.414462
EDGE 1 0.563710 0.336836 -0.085538
EDGE 1 0.063661 0.212251 0.085658
EDGE 1 -0.436290 0.336836 -0.085538
ATOM 2 4 0.063661 0.212251 0.085658
EDGE 2 -0.063661 0.212251 0.414342
EDGE 2 0.563661 0.212251 -0.085658
EDGE 2 0.063710 0.336836 0.085538
EDGE 2 -0.436339 0.212251 -0.085658

#MMJT_TO_anneal_parms 20 5.174974033 25.818542816 8.974763930 0.063710255 0.336835935 0.085537868 0.063660990 0.212251324 0.085657701 0.359627175 0.346063758 0.356616644 0.031475599 0.060622450 0.274509227 0.090936484 0.189467014 0.654112363 0.192494346 0.468672275 0.010090413
# Graph Descriptor
# 54
# 2
# 0 0 
# 5
# 0 3 0
# 0 17 0
# 0 0 1
# 1 3 1
# 1 17 1

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54L_2_127529

CIF file

CGD file