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10L_2_9783

Structure Data

Name

10L_2_9783

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

9.971

UC volume (Å³)

601.711

avg. TD₁₀

110

Lattice Parameters

11.037

19.490

2.883

90.000

75.988

90.000

Topological Data

CS and VS

CS T1	1 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.5_{3}.4.5_{3}.5_{2}.0
CS T2	1 4 9 12 12 12 12 12 12 12 12 12 12 12 12 12
VS T2	4.5.4.5_{2}.4.0

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_10L_2_9783_1D_bgbmin.cif
# energy = 0.661017
#FD = 9.97 T-atoms/1000 Angstroms^3

_cell_length_a           11.0369
_cell_length_b           19.4901
_cell_length_c           2.8830
_cell_angle_alpha        90.0000
_cell_angle_beta         75.9882
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15074 0.34857 0.33326
O O_11_1 0.19980 0.31480 0.78778
O O_11_2 0.00000 0.34492 0.50000
O O_12_1 0.19083 0.42888 0.26857
Si Si2 0.12723 0.50000 0.15285
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.661017

_iza_sc_FrameworkDensity = 9.971484

_iza_sc_avgTD10 = 109.000

loop_
_iza_sc_CoordinationSequence
1 4 9 12 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.4.0
4.5_{3}.4.5_{3}.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.150738 0.348567 0.333263
EDGE 1 0.150738 0.348567 1.333263
EDGE 1 -0.150738 0.348567 0.666737
EDGE 1 0.127231 0.500000 0.152847
EDGE 1 0.150738 0.348567 -0.666737
ATOM 2 4 0.127231 0.500000 0.152847
EDGE 2 -0.127231 0.500000 -0.152847
EDGE 2 -0.127231 0.500000 0.847153
EDGE 2 0.150738 0.348567 0.333263
EDGE 2 0.150738 0.651433 0.333263

#MMJT_TO_anneal_parms 16 11.036886107 19.490134214 2.883024583 1.326243598 0.150738005 0.348567357 0.333263350 0.127231074 0.152846917 0.199795734 0.314804910 0.787778177 0.344915379 0.190833251 0.428876546 0.268566621 0.661016525
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 1 0
# 0 4 0
# 0 0 1
# 1 3 1
# 1 4 1

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10L_2_9783

CIF file

CGD file