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194_6_140548135 Dupes Run TOTOPOL

Structure Data

Name

194_6_140548135

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

23.756

UC volume (Å³)

6061.682

avg. TD₁₀

997

Lattice Parameters

15.670

28.505

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 58 88 122 163 216 281 351 421 496 583 681
VS T1	4.4.4.8_{2}.6.8
CS T2	1 4 11 23 38 59 91 134 182 230 284 354 434 508 581 669
VS T2	4.6.6.6.8.8_{2}
CS T3	1 4 9 17 31 54 82 109 138 177 230 292 359 436 528 631
VS T3	4.4.4.6.6.8
CS T4	1 4 9 18 34 58 88 122 163 215 278 348 423 504 589 677
VS T4	4.4.4.6.6.8
CS T5	1 4 10 22 43 73 107 143 187 242 304 368 436 516 610 710
VS T5	4.6.4.6.6.8_{2}
CS T6	1 4 10 21 36 54 80 116 158 206 260 321 393 474 560 649
VS T6	4.6.4.8_{3}.6.12_{3}

Topological Spheres data

D_i	D_f	D_sf
6.31	1.07	0.89

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_140548135_bgbmin.cif
# energy = 0.243044
#FD = 23.76 T-atoms/1000 Angstroms^3

_cell_length_a           15.6702
_cell_length_b           15.6702
_cell_length_c           28.5045
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33646 0.46076 0.19298
O O_11_1 0.33609 0.45097 0.25000
O O_11_2 0.42438 0.57562 0.18086
O O_11_3 0.22126 0.44252 0.17854
O O_12_1 0.37740 0.37851 0.17054
Si Si2 0.38533 0.29357 0.13022
O O_22_1 0.41351 0.20676 0.14953
O O_23_1 0.46228 0.36877 0.09221
O O_24_1 0.28721 0.23108 0.09579
Si Si3 0.49170 0.33609 0.04492
O O_33_1 0.60978 0.39022 0.04125
O O_33_2 0.44419 0.22209 0.05067
O O_35_1 0.44727 0.34930 -0.00406
Si Si4 0.21848 0.27372 0.10524
O O_44_1 0.11037 0.22075 0.07982
O O_45_1 0.28015 0.38908 0.09193
O O_46_1 0.20466 0.25403 0.15935
Si Si5 0.33344 0.48068 0.05601
O O_55_1 0.43979 0.56021 0.07700
O O_55_2 0.26583 0.53165 0.05117
Si Si6 0.17684 0.18069 0.20112
O O_66_1 0.21788 0.23974 0.25000
O O_66_2 0.05807 0.11615 0.20277
O O_66_3 0.22419 0.11210 0.19211

_iza_sc_Energy_eV_TO2 = 0.243044

_iza_sc_FrameworkDensity = 23.755898

_iza_sc_avgTD10 = 995.833

loop_
_iza_sc_CoordinationSequence
1 4 10 22 43 73 107 143 187 242 304 368 436 516 610 710 
1 4 11 23 38 59 91 134 182 230 284 354 434 508 581 669 
1 4 9 18 34 58 88 122 163 215 278 348 423 504 589 677 
1 4 10 21 36 54 80 116 158 206 260 321 393 474 560 649 
1 4 9 18 34 58 88 122 163 216 281 351 421 496 583 681 
1 4 9 17 31 54 82 109 138 177 230 292 359 436 528 631

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.6.6.8.8_{2}
4.4.4.6.6.8
4.6.4.8_{3}.6.12_{3}
4.4.4.8_{2}.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 62 15.670161363 28.504502290 0.336464536 0.460764711 0.192978745 0.385326879 0.293571786 0.130217310 0.491695682 0.336092352 0.044924166 0.218479933 0.273724910 0.105237218 0.333440450 0.480675922 0.056006783 0.176836509 0.180685676 0.201119837 0.336087144 0.450966007 0.575620621 0.180860127 0.442519722 0.178536781 0.377397776 0.378513985 0.170540458 0.206755891 0.149531615 0.462282690 0.368765791 0.092206919 0.287211313 0.231076696 0.095789732 0.390215188 0.041246931 0.222094108 0.050670331 0.447270671 0.349303370 -0.004064027 0.220747379 0.079820820 0.280154006 0.389081520 0.091931025 0.204656112 0.254027314 0.159348184 0.560212241 0.076995303 0.531652301 0.051171458 0.217877936 0.239735724 0.116146451 0.202771410 0.112096508 0.192109819 0.243043946
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 26 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 37 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 37 2
# 2 7 4
# 3 35 3
# 3 0 4
# 3 0 5
# 4 34 4
# 4 35 4
# 5 26 5
# 5 35 5
# 5 37 5