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194_6_100428917 Dupes Run TOTOPOL

Structure Data

Name

194_6_100428917

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

18.103

UC volume (Å³)

7954.559

avg. TD₁₀

790

Lattice Parameters

23.922

16.050

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 56 76 99 132 177 228 278 324 368 415 474
VS T1	4.6.4.6.6.8
CS T2	1 4 10 18 32 52 76 103 131 169 217 269 316 363 426 495
VS T2	4.6.4.6.6_{3}.8_{2}
CS T3	1 4 9 17 28 41 60 93 134 168 199 241 298 360 417 475
VS T3	4.6.4.6_{2}.4.8_{2}
CS T4	1 4 9 17 28 44 68 98 131 166 205 253 314 381 436 479
VS T4	4.4.4.8_{2}.6.16_{2}
CS T5	1 4 8 14 26 45 68 93 124 162 201 244 297 356 417 478
VS T5	4.4.4.4.8.10
CS T6	1 4 10 19 32 52 77 105 136 168 205 252 304 359 423 494
VS T6	4.6_{4}.4.12_{3}.6.6

Topological Spheres data

D_i	D_f	D_sf
9.68	8.22	2.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100428917_bgbmin.cif
# energy = 0.260030
#FD = 18.10 T-atoms/1000 Angstroms^3

_cell_length_a           23.9225
_cell_length_b           23.9225
_cell_length_c           16.0499
_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 0.45987 0.42672 0.08643
O O_11_1 0.44882 0.44882 0.00000
O O_11_2 0.53641 0.46359 0.10493
O O_12_1 0.42232 0.44145 0.15816
O O_13_1 0.35279 0.42885 -0.06387
Si Si2 0.35619 0.44320 0.16413
O O_22_1 0.35479 0.47815 0.25000
O O_23_1 0.34698 0.47825 0.08472
O O_24_1 0.29836 0.37114 0.16279
Si Si3 0.30936 0.44235 0.00000
O O_35_1 0.24804 0.36877 0.00327
O O_36_1 0.30296 0.49046 -0.06994
Si Si4 0.22152 0.32998 0.16692
O O_44_1 0.20192 0.28888 0.25000
O O_44_2 0.18676 0.37352 0.16211
O O_45_1 0.19359 0.27619 0.09641
Si Si5 0.28895 0.20683 0.00000
O O_55_1 0.24673 0.24673 0.00000
O O_55_2 0.26213 0.13106 0.03755
Si Si6 0.53818 0.32916 0.15514
O O_66_1 0.50479 0.32218 0.25000
O O_66_2 0.59682 0.40318 0.14207
O O_66_3 0.57317 0.28659 0.15925

_iza_sc_Energy_eV_TO2 = 0.260030

_iza_sc_FrameworkDensity = 18.102873

_iza_sc_avgTD10 = 789.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 41 60 93 134 168 199 241 298 360 417 475 
1 4 9 17 28 44 68 98 131 166 205 253 314 381 436 479 
1 4 10 18 32 52 76 103 131 169 217 269 316 363 426 495 
1 4 8 14 26 45 68 93 124 162 201 244 297 356 417 478 
1 4 10 19 32 52 77 105 136 168 205 252 304 359 423 494 
1 4 10 21 37 56 76 99 132 177 228 278 324 368 415 474

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.4.8_{2}
4.4.4.8_{2}.6.16_{2}
4.6.4.6.6_{3}.8_{2}
4.4.4.4.8.10
4.6_{4}.4.12_{3}.6.6
4.6.4.6.6.8

#MMJT_TO_anneal_parms 59 23.922501396 16.049857425 0.459867808 0.426716827 0.086427371 0.356194272 0.443204677 0.164125504 0.309356861 0.442352277 0.000001270 0.221522784 0.329984216 0.166916594 0.288954483 0.206830934 0.000000600 0.538175597 0.329162807 0.155144594 0.448823893 0.463589294 0.104932911 0.422322533 0.441447456 0.158163103 0.352785869 0.428852874 -0.063865504 0.354789852 0.478148506 0.346977585 0.478249367 0.084722412 0.298356125 0.371142348 0.162788769 0.248036176 0.368767545 0.003268659 0.302957603 0.490463383 -0.069942463 0.201918124 0.288875562 0.373520501 0.162107561 0.193588864 0.276189340 0.096414502 0.246725065 0.131063792 0.037546286 0.504786040 0.322177625 0.403176871 0.142069010 0.286585553 0.159252773 0.260029794
# 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 2
# 1 0 3
# 2 7 4
# 2 7 5
# 3 26 3
# 3 35 3
# 3 7 4
# 4 7 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 37 5