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189_4_208019 Dupes Run TOTOPOL

Structure Data

Name

189_4_208019

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

28.977

UC volume (Å³)

1242.394

avg. TD₁₀

908

Lattice Parameters

9.858

14.761

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
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_4_208019_bgbmin.cif
# energy = 0.857372
#FD = 28.98 T-atoms/1000 Angstroms^3

_cell_length_a           9.8583
_cell_length_b           9.8583
_cell_length_c           14.7613
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34797 0.16820 0.14256
O O_11_1 0.30690 0.30690 0.10842
O O_11_2 0.19071 0.00000 0.12773
O O_12_1 0.38154 0.19115 0.25019
O O_13_1 0.49666 0.15337 0.09726
Si Si2 0.35040 0.18123 0.35766
O O_22_1 0.19540 0.19540 0.37362
O O_22_2 0.30840 0.00000 0.39121
O O_24_1 0.50091 0.34504 0.40149
Si Si3 0.57223 0.42775 0.00000
O O_33_1 0.50202 0.25240 0.00000
Si Si4 0.57598 0.15196 0.50000
O O_44_1 0.49836 0.24804 0.50000

_iza_sc_Energy_eV_TO2 = 0.857372

_iza_sc_FrameworkDensity = 28.976544

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
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 
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524 
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524

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

#MMJT_TO_anneal_parms 33 9.858260670 14.761302651 0.347965853 0.168201867 0.142561732 0.350402687 0.181229553 0.357655495 0.572232935 0.427754969 0.575981287 0.151962913 0.306903715 0.108423819 0.190706826 0.127730987 0.381543490 0.191151213 0.250186774 0.496657977 0.153370536 0.097262902 0.195400739 0.373622367 0.308400388 0.391205453 0.500908686 0.345039808 0.401486090 0.502017185 0.252401192 0.498361982 0.248044224 0.857371976
# Graph Descriptor
# 189
# 4
# 0 0 3 4 
# 9
# 0 25 0
# 0 26 0
# 0 0 1
# 0 2 2
# 1 25 1
# 1 26 1
# 1 4 3
# 2 2 2
# 3 2 3