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194_6_94846581 Dupes Run TOTOPOL

Structure Data

Name

194_6_94846581

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

24.282

UC volume (Å³)

5930.321

avg. TD₁₀

836

Lattice Parameters

22.210

13.882

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 52 74 104 145 190 232 278 338 404 468 542
VS T1	4.4.4.8_{2}.12.12
CS T2	1 4 8 15 28 44 65 97 134 169 205 247 300 365 439 520
VS T2	4.4.4.6_{2}.4.8_{3}
CS T3	1 4 10 19 30 48 74 106 144 180 217 267 331 399 461 524
VS T3	4.8.4.8_{3}.8_{2}.8_{3}
CS T4	1 4 9 18 32 50 75 107 140 178 225 272 320 379 453 535
VS T4	4.4.4.8.6_{2}.8_{2}
CS T5	1 4 9 19 34 51 75 107 141 180 231 289 345 407 481 554
VS T5	4.4.4.8_{4}.8.8
CS T6	1 4 9 17 31 54 81 106 136 179 234 296 361 427 494 563
VS T6	4.4.4.12_{2}.6.8_{5}

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_94846581_bgbmin.cif
# energy = 0.325988
#FD = 24.28 T-atoms/1000 Angstroms^3

_cell_length_a           22.2098
_cell_length_b           22.2098
_cell_length_c           13.8822
_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 0.43570 0.44179 0.11145
O O_11_1 0.43635 0.43635 0.00000
O O_11_2 0.51449 0.48551 0.15227
O O_12_1 0.39115 0.36430 0.15487
O O_13_1 0.39919 0.48471 0.11666
Si Si2 0.41505 0.30773 0.13902
O O_22_1 0.43014 0.28878 0.25000
O O_23_1 0.35005 0.48474 -0.07117
O O_24_1 0.35486 0.23921 0.07903
Si Si3 0.36254 0.51133 0.04189
O O_33_1 0.40289 0.59711 0.04992
O O_35_1 0.29091 0.46828 0.09060
Si Si4 0.21012 0.29017 0.00000
O O_44_1 0.13485 0.26970 0.03754
O O_45_1 0.26981 0.33045 0.08244
O O_46_1 0.22494 0.19673 0.08166
Si Si5 0.26277 0.39206 0.14477
O O_55_1 0.29843 0.40297 0.25000
O O_55_2 0.18197 0.36393 0.16060
Si Si6 0.14000 0.13753 0.10448
O O_66_1 0.11247 0.11247 0.00000
O O_66_2 0.07933 0.15866 0.14456
O O_66_3 0.13393 0.06696 0.15457

_iza_sc_Energy_eV_TO2 = 0.325988

_iza_sc_FrameworkDensity = 24.281998

_iza_sc_avgTD10 = 834.667

loop_
_iza_sc_CoordinationSequence
1 4 8 15 28 44 65 97 134 169 205 247 300 365 439 520 
1 4 10 19 30 48 74 106 144 180 217 267 331 399 461 524 
1 4 9 18 32 50 75 107 140 178 225 272 320 379 453 535 
1 4 9 19 34 51 75 107 141 180 231 289 345 407 481 554 
1 4 9 18 33 52 74 104 145 190 232 278 338 404 468 542 
1 4 9 17 31 54 81 106 136 179 234 296 361 427 494 563

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8_{3}
4.8.4.8_{3}.8_{2}.8_{3}
4.4.4.8.6_{2}.8_{2}
4.4.4.8_{4}.8.8
4.4.4.8_{2}.12.12
4.4.4.12_{2}.6.8_{5}

#MMJT_TO_anneal_parms 59 22.209816512 13.882174356 0.435695137 0.441789277 0.111454148 0.415049367 0.307727021 0.139018327 0.362544865 0.511325710 0.041892820 0.210122731 0.290165130 0.000000025 0.262770215 0.392056286 0.144768605 0.139999004 0.137526768 0.104482354 0.436346197 0.485511945 0.152271381 0.391150411 0.364299688 0.154869211 0.399186549 0.484705636 0.116658124 0.430144346 0.288775158 0.350048927 0.484742536 -0.071168375 0.354858936 0.239205172 0.079029823 0.597109765 0.049924502 0.290912913 0.468276359 0.090600477 0.269699545 0.037541924 0.269807942 0.330450365 0.082438936 0.224938289 0.196732640 0.081662128 0.298427259 0.402969505 0.363932824 0.160597887 0.112471523 0.158662110 0.144558156 0.066964686 0.154570930 0.325987862
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 7 2
# 1 7 3
# 2 34 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 35 4
# 5 7 5
# 5 35 5
# 5 37 5