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10L_2_6659

Structure Data

Name

10L_2_6659

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

6.670

UC volume (Å³)

1199.329

avg. TD₁₀

Lattice Parameters

22.795

9.515

5.546

90.000

85.600

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_6659_1D_bgbmin.cif
# energy = 0.084001
#FD = 6.67 T-atoms/1000 Angstroms^3

_cell_length_a           22.7950
_cell_length_b           9.5155
_cell_length_c           5.5456
_cell_angle_alpha        90.0000
_cell_angle_beta         85.6005
_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 0.06687 0.16967 0.72675
O O_11_1 0.06461 0.00000 0.72533
O O_12_1 0.10042 0.22415 0.46836
O O_12_2 0.09824 0.21945 0.96905
O O_12_3 -0.00002 0.22907 0.25237
Si Si2 0.06684 0.16970 0.23110
O O_22_1 0.06457 0.00000 0.23386

_iza_sc_Energy_eV_TO2 = 0.084001

_iza_sc_FrameworkDensity = 6.670330

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.066865 0.169673 0.726750
EDGE 1 0.066865 -0.169673 0.726750
EDGE 1 0.066836 0.169696 0.231104
EDGE 1 0.066836 0.169696 1.231104
EDGE 1 -0.066836 0.169696 0.768896
ATOM 2 4 0.066836 0.169696 0.231104
EDGE 2 0.066836 -0.169696 0.231104
EDGE 2 0.066865 0.169673 0.726750
EDGE 2 0.066865 0.169673 -0.273250
EDGE 2 -0.066865 0.169673 0.273250

#MMJT_TO_anneal_parms 23 22.795026438 9.515511101 5.545644519 1.494011120 0.066865470 0.169672963 0.726750058 0.066835975 0.169695781 0.231104047 0.064612531 0.725327637 0.100424733 0.224153958 0.468359714 0.098237702 0.219447296 0.969050217 -0.000015301 0.229073450 0.252372394 0.064572295 0.233862567 0.084000775
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 21 0
# 0 0 1
# 0 1 1
# 0 4 1
# 1 21 1

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10L_2_6659

CIF file

CGD file