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11L_2_60318

Structure Data

Name

11L_2_60318

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.000

UC volume (Å³)

500.005

avg. TD₁₀

303

Lattice Parameters

5.241

21.020

5.241

90.000

60.001

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_11L_2_60318_2D_bgbmin.cif
# energy = 0.009795
#FD = 16.00 T-atoms/1000 Angstroms^3

_cell_length_a           5.2406
_cell_length_b           21.0202
_cell_length_c           5.2411
_cell_angle_alpha        90.0000
_cell_angle_beta         60.0007
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.67033 0.17314 0.69026
O O_11_1 0.67042 0.25000 0.69052
O O_12_1 0.33694 0.14745 0.81500
O O_12_2 -0.12115 0.14748 0.35689
O O_12_3 -0.20491 0.14739 0.89875
Si Si2 0.00361 0.17315 0.02349
O O_22_1 0.00356 0.25000 0.02320

_iza_sc_Energy_eV_TO2 = 0.009795

_iza_sc_FrameworkDensity = 15.999615

_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 0.670331 0.173145 0.690256
EDGE 1 0.670331 0.326855 0.690256
EDGE 1 0.003607 0.173145 1.023485
EDGE 1 1.003607 0.173145 0.023485
EDGE 1 1.003607 0.173145 1.023485
ATOM 2 4 0.003607 0.173145 0.023485
EDGE 2 0.003607 0.326855 0.023485
EDGE 2 0.670331 0.173145 -0.309744
EDGE 2 -0.329669 0.173145 0.690256
EDGE 2 -0.329669 0.173145 -0.309744

#MMJT_TO_anneal_parms 23 5.240646610 21.020227152 5.241126490 1.047209165 0.670331303 0.173144696 0.690255860 0.003607238 0.173145406 0.023485098 0.670423366 0.690517951 0.336944694 0.147447812 0.815004767 -0.121149659 0.147476943 0.356890005 -0.204911111 0.147388775 0.898748090 0.003561110 0.023201831 0.009794868
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 18 0
# 0 1 1
# 0 3 1
# 0 4 1
# 1 18 1

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11L_2_60318

CIF file

CGD file