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81L_2_5100

Structure Data

Name

81L_2_5100

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

14.169

UC volume (Å³)

564.607

avg. TD₁₀

194

Lattice Parameters

6.024

15.558

90.000

Topological Data

CS and VS

CS T1	1 4 7 7 12 21 19 24 33 27 36 45 35 48 57 43
VS T1	3.12_{16}.4.12_{8}.4.12_{8}
CS T2	1 4 6 10 15 13 26 25 21 42 33 29 58 41 37 74
VS T2	3.4.3.4.5.5_{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_81L_2_5100_2D_bgbmin.cif
# energy = 0.997304
#FD = 14.17 T-atoms/1000 Angstroms^3

_cell_length_a           6.0241
_cell_length_b           6.0241
_cell_length_c           15.5583
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17029 0.17025 0.40025
O O_11_1 0.00000 0.00000 0.42514
O O_12_1 0.27394 0.27391 0.49374
O O_12_2 0.04175 0.30014 0.64389
O O_12_3 0.30015 0.04173 0.64388
Si Si2 0.29644 0.29640 0.60288
O O_22_1 0.50000 0.50000 0.63103

_iza_sc_Energy_eV_TO2 = 0.997304

_iza_sc_FrameworkDensity = 14.169181

_iza_sc_avgTD10 = 193.500

loop_
_iza_sc_CoordinationSequence
1 4 6 10 15 13 26 25 21 42 33 29 58 41 37 74 
1 4 7 7 12 21 19 24 33 27 36 45 35 48 57 43

loop_
_iza_sc_VertexSymbols
3.4.3.4.5.5_{2}
3.12_{16}.4.12_{8}.4.12_{8}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.170291 0.170254 0.400251
EDGE 1 -0.170291 -0.170254 0.400251
EDGE 1 0.296436 0.296403 0.602883
EDGE 1 0.296403 -0.296436 0.397117
EDGE 1 -0.296403 0.296436 0.397117
ATOM 2 4 0.296436 0.296403 0.602883
EDGE 2 0.703564 0.703597 0.602883
EDGE 2 0.170291 0.170254 0.400251
EDGE 2 -0.170254 0.170291 0.599749
EDGE 2 0.170254 -0.170291 0.599749

#MMJT_TO_anneal_parms 19 6.024092671 15.558292941 0.170290941 0.170253906 0.400251132 0.296435569 0.296403416 0.602882762 0.425144979 0.273936391 0.273909080 0.493742185 0.041754698 0.300144128 0.643893171 0.300152689 0.041725430 0.643880238 0.631032574 0.997304166
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 16 1
# 0 22 1
# 1 12 1

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81L_2_5100

CIF file

CGD file