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176_3_2657046 Dupes Run TOTOPOL

Structure Data

Name

176_3_2657046

Type Code

n/a

Spacegroup

176

P 63/m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

22.400

UC volume (Å³)

1607.106

avg. TD₁₀

994

Lattice Parameters

14.926

8.330

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 64 91 123 161 203 252 305 362 427 495 571
VS T1	4.6_{2}.6.6.6.6
CS T2	1 4 11 24 43 66 93 125 164 209 260 313 370 435 506 585
VS T2	4.6_{2}.6.6_{2}.6.6_{2}
CS T3	1 4 12 25 42 65 94 128 167 209 258 313 374 441 511 586
VS T3	6.6_{2}.6.6_{2}.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
3.00	2.27	1.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_176_3_2657046_bgbmin.cif
# energy = 0.004507
#FD = 22.40 T-atoms/1000 Angstroms^3

_cell_length_a           14.9256
_cell_length_b           14.9256
_cell_length_c           8.3301
_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 0.55302 0.43584 0.06589
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.59021 0.46873 0.25000
O O_12_1 0.34797 0.53856 0.04536
O O_12_2 0.15696 0.46993 -0.05689
Si Si2 0.22819 0.44937 0.06809
O O_22_1 0.19197 0.45355 0.25000
O O_23_1 0.21544 0.33634 0.03441
Si Si3 0.12806 0.21706 0.07085
O O_33_1 0.17952 0.14394 0.05963
O O_33_2 0.08193 0.20897 0.25000

_iza_sc_Energy_eV_TO2 = 0.004507

_iza_sc_FrameworkDensity = 22.400461

_iza_sc_avgTD10 = 993.333

loop_
_iza_sc_CoordinationSequence
1 4 12 25 42 65 94 128 167 209 258 313 374 441 511 586 
1 4 11 24 43 66 93 125 164 209 260 313 370 435 506 585 
1 4 11 24 41 64 91 123 161 203 252 305 362 427 495 571

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 29 14.925594010 8.330127876 0.553024603 0.435835260 0.065894778 0.228191322 0.449370246 0.068089086 0.128056594 0.217057696 0.070850663 0.590210292 0.468725385 0.347967209 0.538563971 0.045364409 0.156957522 0.469925105 -0.056886549 0.191972289 0.453554492 0.215438223 0.336340771 0.034409244 0.179518212 0.143938415 0.059631690 0.081934347 0.208968053 0.004507328
# Graph Descriptor
# 176
# 3
# 0 0 0 
# 8
# 0 10 0
# 0 15 0
# 0 10 1
# 0 11 1
# 1 15 1
# 1 0 2
# 2 11 2
# 2 15 2