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191L_3_842

Structure Data

Name

191L_3_842

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

2.191

UC volume (Å³)

21912.073

avg. TD₁₀

Lattice Parameters

51.110

9.686

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4
VS T1	3.4.3.0.3.0

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_191L_3_842_1D_bgbmin.cif
# energy = 0.601405
#FD = 2.19 T-atoms/1000 Angstroms^3

_cell_length_a           51.1098
_cell_length_b           51.1098
_cell_length_c           9.6860
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.54135 0.14138 0.15725
O O_11_1 0.52724 0.14138 0.00000
O O_11_2 0.57069 0.14138 0.12120
O O_12_1 0.55969 0.17413 0.25271
O O_13_1 0.52694 0.10864 0.25275
Si Si2 0.58714 0.17429 0.34451
O O_22_1 0.59549 0.19097 0.50000
O O_23_1 0.57069 0.14139 0.37785
Si Si3 0.55424 0.10849 0.34452
O O_33_1 0.54590 0.09180 0.50000

_iza_sc_Energy_eV_TO2 = 0.601405

_iza_sc_FrameworkDensity = 2.190583

_iza_sc_avgTD10 = 42.000

loop_
_iza_sc_CoordinationSequence
1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 
1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 
1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4

loop_
_iza_sc_VertexSymbols
3.4.3.0.3.0
3.4.3.0.3.0
3.4.3.0.3.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.541352 0.141381 0.157250
EDGE 1 0.541352 0.141381 -0.157250
EDGE 1 0.600030 0.141381 0.157250
EDGE 1 0.587143 0.174287 0.344506
EDGE 1 0.554243 0.108486 0.344525
ATOM 2 4 0.587143 0.174287 0.344506
EDGE 2 0.587143 0.174287 0.655494
EDGE 2 0.554243 0.108486 0.344525
EDGE 2 0.541352 0.141381 0.157250
EDGE 2 0.600030 0.141381 0.157250
ATOM 3 4 0.554243 0.108486 0.344525
EDGE 3 0.554243 0.108486 0.655475
EDGE 3 0.541352 0.141381 0.157250
EDGE 3 0.587143 0.174287 0.344506
EDGE 3 0.600030 0.141381 0.157250

#MMJT_TO_anneal_parms 23 51.109755277 9.685975997 0.541351808 0.141381442 0.157250242 0.174286744 0.344505524 0.108485958 0.344524573 0.527239522 0.141379859 0.141381367 0.121203543 0.559687048 0.174126141 0.252712342 0.526939356 0.108641774 0.252747785 0.190974716 0.141386089 0.377853779 0.091797599 0.601404844
# Graph Descriptor
# 191
# 3
# 0 18 18 
# 7
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 2
# 1 22 1
# 1 0 2
# 2 22 2

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191L_3_842

CIF file

CGD file