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17L_2_79228

Structure Data

Name

17L_2_79228

Type Code

n/a

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

0.972

UC volume (Å³)

6171.081

avg. TD₁₀

Lattice Parameters

24.049

95.728

2.681

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	4.4.4_{2}.4_{2}.4_{2}.0

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_17L_2_79228_1D_bgbmin.cif
# energy = 0.707160
#FD = 0.97 T-atoms/1000 Angstroms^3

_cell_length_a           24.0487
_cell_length_b           95.7277
_cell_length_c           2.6806
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25267 0.48508 1.00000
O O_11_1 0.23620 0.47629 1.49215
O O_11_2 0.22073 0.50000 1.00000
O O_12_1 0.31473 0.48707 1.26729
Si Si2 0.35155 0.50000 0.50000
O O_22_1 0.39061 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.707160

_iza_sc_FrameworkDensity = 0.972270

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
4.4.4_{2}.4_{2}.4_{2}.0
4.4.4_{2}.4_{2}.4_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.252665 0.485077 1.000000
EDGE 1 0.252665 0.485077 2.000000
EDGE 1 0.252665 0.514923 1.000000
EDGE 1 0.351551 0.500000 1.500000
EDGE 1 0.252665 0.485077 -0.000000
ATOM 2 4 0.351551 0.500000 0.500000
EDGE 2 0.351551 0.500000 1.500000
EDGE 2 0.252665 0.485077 -0.000000
EDGE 2 0.351551 0.500000 -0.500000
EDGE 2 0.252665 0.514923 1.000000

#MMJT_TO_anneal_parms 15 24.048728478 95.727690878 2.680615853 0.252665005 0.485077076 0.999999945 0.351551460 0.236204517 0.476285527 1.492148958 0.220731014 0.314730171 0.487074429 1.267290875 0.390611513 0.707159699
# Graph Descriptor
# 17
# 2
# 0 9 
# 4
# 0 1 0
# 0 20 0
# 0 1 1
# 1 1 1

Viewer

17L_2_79228

CIF file

CGD file