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194_6_100721085 Dupes Run TOTOPOL

Structure Data

Name

194_6_100721085

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

22.521

UC volume (Å³)

6394.136

avg. TD₁₀

892

Lattice Parameters

22.768

14.243

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 40 63 91 118 157 212 264 316 381 454 524 603
VS T1	4.8_{2}.5.8.5.8
CS T2	1 4 8 12 18 30 52 85 122 157 194 241 301 369 440 513
VS T2	4.4.4.4.6.8
CS T3	1 4 9 15 26 49 78 110 152 202 254 310 366 418 472 542
VS T3	4.4.4.16_{8}.5_{2}.6
CS T4	1 4 10 21 39 59 86 126 166 205 266 333 385 441 516 601
VS T4	4.4.5.8.5.8_{2}
CS T5	1 4 9 17 29 49 76 106 142 185 235 293 358 428 501 579
VS T5	4.4.4.8.6.8
CS T6	1 4 10 21 40 60 82 118 160 200 248 308 372 447 533 615
VS T6	4.5_{2}.4.8_{2}.8.0

Topological Spheres data

D_i	D_f	D_sf
4.51	1.96	1.64

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100721085_bgbmin.cif
# energy = 0.252645
#FD = 22.52 T-atoms/1000 Angstroms^3

_cell_length_a           22.7676
_cell_length_b           22.7676
_cell_length_c           14.2435
_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 0.46674 0.39394 0.03481
O O_11_1 0.42070 0.42070 0.00000
O O_11_2 0.53702 0.46298 0.07045
O O_12_1 0.41572 0.34121 0.11852
O O_13_1 0.47662 0.35627 -0.05919
Si Si2 0.33140 0.29229 0.13698
O O_22_1 0.31866 0.26839 0.25000
O O_24_1 0.28797 0.33274 0.11161
O O_24_2 0.22881 0.30300 -0.06021
Si Si3 0.33550 0.53409 0.04677
O O_33_1 0.39265 0.60735 0.08980
O O_33_2 0.25631 0.51262 0.07172
O O_35_1 0.53302 0.34603 0.06188
Si Si4 0.21326 0.29141 0.05495
O O_44_1 0.15869 0.31737 0.08186
O O_46_1 0.18034 0.21125 0.09487
Si Si5 0.54820 0.33463 0.16346
O O_55_1 0.52059 0.36151 0.25000
O O_55_2 0.62911 0.37089 0.16304
O O_55_3 0.51015 0.25507 0.16358
Si Si6 0.12755 0.12876 0.10539
O O_66_1 0.10845 0.10845 0.00000
O O_66_2 0.05757 0.11515 0.15648
O O_66_3 0.15603 0.07802 0.14402

_iza_sc_Energy_eV_TO2 = 0.252645

_iza_sc_FrameworkDensity = 22.520664

_iza_sc_avgTD10 = 891.167

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 60 82 118 160 200 248 308 372 447 533 615 
1 4 11 23 40 63 91 118 157 212 264 316 381 454 524 603 
1 4 9 17 29 49 76 106 142 185 235 293 358 428 501 579 
1 4 10 21 39 59 86 126 166 205 266 333 385 441 516 601 
1 4 8 12 18 30 52 85 122 157 194 241 301 369 440 513 
1 4 9 15 26 49 78 110 152 202 254 310 366 418 472 542

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8_{2}.8.0
4.8_{2}.5.8.5.8
4.4.4.8.6.8
4.4.5.8.5.8_{2}
4.4.4.4.6.8
4.4.4.16_{8}.5_{2}.6

#MMJT_TO_anneal_parms 60 22.767589633 14.243494530 0.466736641 0.393935818 0.034811141 0.331403540 0.292292618 0.136977912 0.335499278 0.534086814 0.046769344 0.213264444 0.291414059 0.054951218 0.548195818 0.334625150 0.163464037 0.127553080 0.128764450 0.105391547 0.420696234 0.462979365 0.070453388 0.415720357 0.341214652 0.118516070 0.476621128 0.356272971 -0.059185950 0.318658188 0.268394089 0.287969007 0.332736681 0.111610336 0.228807533 0.303001530 -0.060214748 0.607345777 0.089795586 0.512618747 0.071715475 0.533022153 0.346029581 0.061880356 0.317374650 0.081857390 0.180335269 0.211251132 0.094872721 0.520588925 0.361507450 0.370890186 0.163039269 0.255074818 0.163576621 0.108454692 0.115145523 0.156482431 0.078016713 0.144017678 0.252644922
# 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 0 3
# 1 7 3
# 2 34 2
# 2 35 2
# 2 7 4
# 3 35 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 37 4
# 5 7 5
# 5 35 5
# 5 37 5