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194_6_100828535 Dupes Run TOTOPOL

Structure Data

Name

194_6_100828535

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

21.595

UC volume (Å³)

6668.334

avg. TD₁₀

885

Lattice Parameters

22.288

15.500

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 35 61 93 131 177 226 270 311 361 428 507 587
VS T1	4.4.4.10_{4}.6.8
CS T2	1 4 8 17 33 52 71 92 126 175 224 273 339 428 506 568
VS T2	4.4_{2}.4.6.4.8_{6}
CS T3	1 4 9 17 33 56 78 104 144 190 231 276 339 416 494 563
VS T3	4.6_{2}.4_{2}.8_{2}.6.12_{2}
CS T4	1 4 9 19 35 52 68 90 128 178 226 276 345 430 506 567
VS T4	4.4.4.8_{2}.4.10
CS T5	1 4 10 20 34 52 74 101 133 173 230 304 381 448 506 566
VS T5	4_{2}.6.8_{4}.8_{6}.8_{4}.8_{6}
CS T6	1 4 10 20 33 53 89 134 172 205 247 305 370 427 484 570
VS T6	4.6_{3}.4.10_{5}.8.8

Topological Spheres data

D_i	D_f	D_sf
8.46	2.37	1.62

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100828535_bgbmin.cif
# energy = 0.258268
#FD = 21.59 T-atoms/1000 Angstroms^3

_cell_length_a           22.2884
_cell_length_b           22.2884
_cell_length_c           15.4999
_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 0.47267 0.38907 0.01350
O O_11_1 0.42642 0.42642 0.00000
O O_11_2 0.55167 0.44833 0.02957
O O_12_1 0.44511 0.34577 0.10651
O O_13_1 0.34390 0.47261 0.07315
Si Si2 0.37298 0.28605 0.15253
O O_22_1 0.38528 0.26118 0.25000
O O_24_1 0.31465 0.30835 0.16494
O O_25_1 0.22943 0.34292 -0.07525
Si Si3 0.33449 0.52201 0.14784
O O_33_1 0.33653 0.49860 0.25000
O O_33_2 0.39816 0.60184 0.13582
O O_33_3 0.26006 0.52012 0.13258
Si Si4 0.23116 0.28167 0.16820
O O_44_1 0.21766 0.31641 0.25000
O O_45_1 0.20998 0.30866 0.08985
O O_46_1 0.17876 0.19781 0.17014
Si Si5 0.22023 0.28781 0.00000
O O_55_1 0.29389 0.29389 0.00000
O O_56_1 0.16300 0.21413 -0.04567
Si Si6 0.14228 0.13727 0.10331
O O_66_1 0.06788 0.13577 0.07000
O O_66_2 0.12333 0.06167 0.14451

_iza_sc_Energy_eV_TO2 = 0.258268

_iza_sc_FrameworkDensity = 21.594531

_iza_sc_avgTD10 = 884.167

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 53 89 134 172 205 247 305 370 427 484 570 
1 4 9 17 33 56 78 104 144 190 231 276 339 416 494 563 
1 4 9 18 35 61 93 131 177 226 270 311 361 428 507 587 
1 4 9 19 35 52 68 90 128 178 226 276 345 430 506 567 
1 4 8 17 33 52 71 92 126 175 224 273 339 428 506 568 
1 4 10 20 34 52 74 101 133 173 230 304 381 448 506 566

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.10_{5}.8.8
4.6_{2}.4_{2}.8_{2}.6.12_{2}
4.4.4.10_{4}.6.8
4.4.4.8_{2}.4.10
4.4_{2}.4.6.4.8_{6}
4_{2}.6.8_{4}.8_{6}.8_{4}.8_{6}

#MMJT_TO_anneal_parms 59 22.288401021 15.499948629 0.472665006 0.389069118 0.013504248 0.372983783 0.286047558 0.152526195 0.334492073 0.522013002 0.147843951 0.231161568 0.281673789 0.168200352 0.220227310 0.287808901 0.000002460 0.142284184 0.137272747 0.103308624 0.426422227 0.448334998 0.029571198 0.445111943 0.345772233 0.106513503 0.343902183 0.472613562 0.073145053 0.385276099 0.261178177 0.314645265 0.308346539 0.164944450 0.229433117 0.342918543 -0.075252846 0.336530589 0.498595708 0.601837319 0.135817942 0.520115128 0.132582681 0.217659863 0.316410820 0.209980910 0.308655566 0.089847715 0.178757177 0.197807668 0.170138228 0.293891645 0.162997257 0.214129076 -0.045667978 0.135766323 0.069995144 0.061665988 0.144511652 0.258267557
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 34 2
# 2 35 2
# 3 26 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 7 5
# 5 35 5
# 5 37 5