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176_3_1419061 Dupes Run TOTOPOL

Structure Data

Name

176_3_1419061

Type Code

n/a

Spacegroup

176

P 63/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.667

UC volume (Å³)

1928.518

avg. TD₁₀

908

Lattice Parameters

12.466

14.329

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524
VS T1	3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
CS T2	1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523
VS T2	4.6.4.6.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.87	3.69	2.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_176_3_1419061_bgbmin.cif
# energy = 0.012514
#FD = 18.67 T-atoms/1000 Angstroms^3

_cell_length_a           12.4662
_cell_length_b           12.4662
_cell_length_c           14.3293
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25744 0.50817 0.00013
O O_11_1 0.19250 0.59327 0.00051
O O_12_1 0.21635 0.42230 0.09254
O O_13_1 0.21702 0.42361 -0.09313
Si Si2 0.14476 0.28529 0.13765
O O_22_1 0.14538 0.29661 0.25000
O O_23_1 0.21426 0.21066 0.10727
O O_23_2 0.00326 0.21250 0.10011
Si Si3 0.28580 0.13809 0.13761
O O_33_1 0.29618 0.13798 0.25000

_iza_sc_Energy_eV_TO2 = 0.012514

_iza_sc_FrameworkDensity = 18.667038

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523

loop_
_iza_sc_VertexSymbols
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 30 12.466235141 14.329328441 0.257443810 0.508168376 0.000131845 0.144761063 0.285287066 0.137647868 0.285801276 0.138086052 0.137605655 0.192503830 0.593268391 0.000507993 0.216353688 0.422298947 0.092544961 0.217020256 0.423614710 -0.093130421 0.145377426 0.296607424 0.214262254 0.210656680 0.107266880 0.003263273 0.212504576 0.100106528 0.296184765 0.137978328 0.012514352
# Graph Descriptor
# 176
# 3
# 0 0 0 
# 7
# 0 3 0
# 0 0 1
# 0 13 2
# 1 15 1
# 1 0 2
# 1 1 2
# 2 15 2