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194_6_100120948 Dupes Run TOTOPOL

Structure Data

Name

194_6_100120948

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

24.267

UC volume (Å³)

5933.854

avg. TD₁₀

1006

Lattice Parameters

24.242

11.660

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 52 85 124 165 211 267 330 393 459 539 637
VS T1	4.4.4.6.6.8
CS T2	1 4 10 22 43 71 100 133 177 228 283 341 402 481 581 684
VS T2	4.6.4.8_{3}.6.8_{2}
CS T3	1 4 9 17 29 49 81 121 164 208 258 318 382 446 512 595
VS T3	4.4.4.6.10.12
CS T4	1 4 9 18 33 55 85 122 164 212 268 327 382 444 527 623
VS T4	4.4.4.6.7.8_{2}
CS T5	1 4 10 22 42 69 97 124 161 214 275 336 397 466 552 652
VS T5	4.7_{2}.4.8_{3}.6.6
CS T6	1 4 11 26 45 67 98 136 180 225 272 337 420 506 582 653
VS T6	4.6.6.7_{2}.8.8

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 1.017

data_194_6_100120948_bgbmin.cif
# energy = 0.327160
#FD = 24.27 T-atoms/1000 Angstroms^3

_cell_length_a           24.2416
_cell_length_b           24.2416
_cell_length_c           11.6596
_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 0.39244 0.46887 0.00020
O O_11_1 0.41819 0.41819 0.00000
O O_11_2 0.45658 0.54342 0.01435
O O_12_1 0.33634 0.44461 0.10286
O O_13_1 0.45973 0.34797 0.11477
Si Si2 0.25985 0.38593 0.11776
O O_22_1 0.25037 0.36348 0.25000
O O_22_2 0.20210 0.40419 0.08855
O O_24_1 0.25529 0.32603 0.04294
Si Si3 0.50392 0.31414 0.12436
O O_33_1 0.54193 0.33677 0.25000
O O_33_2 0.46929 0.23465 0.11655
O O_35_1 0.54434 0.34511 0.00581
Si Si4 0.26434 0.19034 0.00000
O O_44_1 0.29075 0.14537 -0.01901
O O_46_1 0.24914 0.18430 0.13527
O O_46_2 0.15993 0.20091 0.08201
Si Si5 0.33604 0.55613 0.13083
O O_55_1 0.35929 0.53372 0.25000
O O_55_2 0.36856 0.63144 0.13864
O O_55_3 0.26208 0.52416 0.14134
Si Si6 0.17310 0.14555 0.12983
O O_66_1 0.14051 0.13056 0.25000
O O_66_2 0.14566 0.07283 0.07318

_iza_sc_Energy_eV_TO2 = 0.327160

_iza_sc_FrameworkDensity = 24.267456

_iza_sc_avgTD10 = 1005.500

loop_
_iza_sc_CoordinationSequence
1 4 11 26 45 67 98 136 180 225 272 337 420 506 582 653 
1 4 10 22 42 69 97 124 161 214 275 336 397 466 552 652 
1 4 10 22 43 71 100 133 177 228 283 341 402 481 581 684 
1 4 9 18 33 55 85 122 164 212 268 327 382 444 527 623 
1 4 9 17 30 52 85 124 165 211 267 330 393 459 539 637 
1 4 9 17 29 49 81 121 164 208 258 318 382 446 512 595

loop_
_iza_sc_VertexSymbols
4.6.6.7_{2}.8.8
4.7_{2}.4.8_{3}.6.6
4.6.4.8_{3}.6.8_{2}
4.4.4.6.7.8_{2}
4.4.4.6.6.8
4.4.4.6.10.12

#MMJT_TO_anneal_parms 61 24.241603944 11.659633866 0.392443224 0.468869394 0.000197753 0.259846799 0.385932440 0.117761841 0.503923444 0.314136525 0.124356141 0.264344394 0.190335636 0.000000096 0.336037020 0.556128905 0.130826141 0.173097446 0.145547808 0.129830151 0.418194795 0.543419421 0.014350149 0.336342493 0.444606559 0.102858111 0.459729795 0.347970986 0.114773944 0.250374527 0.363475494 0.404192478 0.088553552 0.255285466 0.326029442 0.042935617 0.541928111 0.336765075 0.234645335 0.116552816 0.544335131 0.345111307 0.005810411 0.145372696 -0.019006827 0.249137963 0.184303179 0.135272336 0.159929840 0.200906680 0.082009641 0.359293694 0.533723938 0.631435114 0.138636885 0.524164906 0.141341941 0.140508181 0.130560489 0.072830120 0.073183739 0.327159973
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 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 37 2
# 2 7 4
# 3 37 3
# 3 0 5
# 3 7 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 37 5