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194_6_100055669 Dupes Run TOTOPOL

Structure Data

Name

194_6_100055669

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

23.982

UC volume (Å³)

6004.570

avg. TD₁₀

926

Lattice Parameters

24.052

11.985

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 37 60 84 110 144 190 246 306 366 430 502 586
VS T1	4.8.4.8.4.10_{2}
CS T2	1 4 10 22 39 60 92 134 178 222 269 326 396 472 547 627
VS T2	4.6.4.8_{2}.8.8
CS T3	1 4 8 12 18 32 57 91 132 177 225 281 354 441 523 590
VS T3	4.4.4.6.4.6_{2}
CS T4	1 4 9 16 27 45 70 101 138 182 235 298 367 438 512 587
VS T4	4.4.4.8.6_{2}.12_{2}
CS T5	1 4 10 22 42 68 96 127 167 216 268 321 377 444 530 622
VS T5	4.8_{2}.4.8_{2}.6.10_{2}
CS T6	1 4 9 17 31 55 89 129 173 223 280 340 401 469 551 644
VS T6	4.4.4.6.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.28	1.90	1.72

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100055669_bgbmin.cif
# energy = 0.290791
#FD = 23.98 T-atoms/1000 Angstroms^3

_cell_length_a           24.0521
_cell_length_b           24.0521
_cell_length_c           11.9852
_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 0.39562 0.47340 0.02077
O O_11_1 0.41426 0.41426 0.00000
O O_11_2 0.46225 0.53775 0.04820
O O_12_1 0.34671 0.46258 0.12819
O O_13_1 0.36070 0.49044 -0.08248
Si Si2 0.26968 0.40959 0.12516
O O_22_1 0.25594 0.37133 0.25000
O O_22_2 0.21924 0.43847 0.11586
O O_24_1 0.37532 0.27002 -0.00305
Si Si3 0.54102 0.33490 0.11551
O O_33_1 0.54472 0.33450 0.25000
O O_33_2 0.61221 0.38779 0.07022
O O_33_3 0.52316 0.26158 0.07220
Si Si4 0.37042 0.24682 0.13093
O O_44_1 0.39371 0.29207 0.25000
O O_44_2 0.39964 0.19982 0.13613
O O_45_1 0.29769 0.20640 0.14309
Si Si5 0.23900 0.17700 0.06600
O O_55_1 0.23295 0.23295 0.00000
O O_55_2 0.24232 0.12116 -0.00753
O O_56_1 0.18230 0.14646 0.14760
Si Si6 0.11088 0.11158 0.12449
O O_66_1 0.11247 0.11247 0.00000
O O_66_2 0.07510 0.15019 0.15004
O O_66_3 0.07319 0.03659 0.14888

_iza_sc_Energy_eV_TO2 = 0.290791

_iza_sc_FrameworkDensity = 23.981761

_iza_sc_avgTD10 = 925.333

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 92 134 178 222 269 326 396 472 547 627 
1 4 10 22 42 68 96 127 167 216 268 321 377 444 530 622 
1 4 9 17 31 55 89 129 173 223 280 340 401 469 551 644 
1 4 9 19 37 60 84 110 144 190 246 306 366 430 502 586 
1 4 9 16 27 45 70 101 138 182 235 298 367 438 512 587 
1 4 8 12 18 32 57 91 132 177 225 281 354 441 523 590

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.8.8
4.8_{2}.4.8_{2}.6.10_{2}
4.4.4.6.6.8_{2}
4.8.4.8.4.10_{2}
4.4.4.8.6_{2}.12_{2}
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 60 24.052117191 11.985168981 0.395622882 0.473403674 0.020773262 0.269678605 0.409594351 0.125160284 0.541017572 0.334896397 0.115514390 0.370422304 0.246822308 0.130928083 0.239004772 0.176995681 0.066004745 0.110878349 0.111575669 0.124489647 0.414259515 0.537754285 0.048202157 0.346712128 0.462580962 0.128189063 0.360699073 0.490441004 -0.082478575 0.255942735 0.371328776 0.438473217 0.115863463 0.375315218 0.270021280 -0.003053055 0.544719035 0.334502425 0.387785841 0.070218638 0.261579978 0.072204388 0.393706966 0.292072950 0.199821759 0.136127303 0.297685049 0.206403575 0.143088674 0.232948777 0.121161712 -0.007525844 0.182298308 0.146463297 0.147599804 0.112471924 0.150193274 0.150040690 0.036593343 0.148879250 0.290790795
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 34 2
# 2 37 2
# 3 26 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5