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194_6_103357025 Dupes Run TOTOPOL

Structure Data

Name

194_6_103357025

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

19.783

UC volume (Å³)

7278.843

avg. TD₁₀

974

Lattice Parameters

18.991

23.304

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 41 66 97 131 177 229 280 333 390 454 532 623
VS T1	4.6.5.6.5.8
CS T2	1 4 11 21 36 57 87 123 164 212 268 330 388 448 521 604
VS T2	4.5_{2}.6.6.6.8_{2}
CS T3	1 4 10 20 38 64 89 113 147 195 257 335 405 461 518 580
VS T3	4.5.4.12_{6}.5.12_{6}
CS T4	1 4 9 18 30 47 73 113 164 219 269 310 351 406 486 589
VS T4	4.4.4.8_{2}.6.6
CS T5	1 4 9 17 29 44 63 95 148 214 276 322 357 398 466 571
VS T5	4.6.4.6.4.6
CS T6	1 4 11 23 38 55 84 124 173 223 271 324 379 452 537 624
VS T6	4.5_{2}.6.8_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
8.66	4.89	4.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103357025_bgbmin.cif
# energy = 0.289747
#FD = 19.78 T-atoms/1000 Angstroms^3

_cell_length_a           18.9910
_cell_length_b           18.9910
_cell_length_c           23.3043
_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 0.37875 0.46609 0.02828
O O_11_1 0.43414 0.43414 0.00000
O O_11_2 0.43548 0.56452 0.03983
O O_12_1 0.33480 0.41291 0.08570
O O_13_1 0.30806 0.44231 -0.01872
Si Si2 0.25202 0.34450 0.11899
O O_22_1 0.18895 0.37790 0.12266
O O_24_1 0.27953 0.33647 0.18321
O O_25_1 0.20622 0.25196 0.08957
Si Si3 0.34861 0.25974 0.04183
O O_33_1 0.29744 0.29744 0.00000
O O_33_2 0.32338 0.16169 0.03027
O O_34_1 0.35925 0.28151 0.11753
Si Si4 0.31291 0.27314 0.18420
O O_44_1 0.35599 0.27975 0.25000
O O_46_1 0.23600 0.18690 0.17843
Si Si5 0.15398 0.15550 0.06668
O O_55_1 0.16132 0.16132 0.00000
O O_55_2 0.05678 0.11357 0.07712
O O_55_3 0.18858 0.09429 0.08358
Si Si6 0.14077 0.14143 0.18509
O O_66_1 0.13399 0.13505 0.25000
O O_66_2 0.09640 0.19281 0.16983
O O_66_3 0.09383 0.04691 0.16580

_iza_sc_Energy_eV_TO2 = 0.289747

_iza_sc_FrameworkDensity = 19.783271

_iza_sc_avgTD10 = 972.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 38 64 89 113 147 195 257 335 405 461 518 580 
1 4 11 21 36 57 87 123 164 212 268 330 388 448 521 604 
1 4 11 23 41 66 97 131 177 229 280 333 390 454 532 623 
1 4 11 23 38 55 84 124 173 223 271 324 379 452 537 624 
1 4 9 18 30 47 73 113 164 219 269 310 351 406 486 589 
1 4 9 17 29 44 63 95 148 214 276 322 357 398 466 571

loop_
_iza_sc_VertexSymbols
4.5.4.12_{6}.5.12_{6}
4.5_{2}.6.6.6.8_{2}
4.6.5.6.5.8
4.5_{2}.6.8_{2}.6.8_{2}
4.4.4.8_{2}.6.6
4.6.4.6.4.6

#MMJT_TO_anneal_parms 59 18.991026762 23.304342832 0.378745639 0.466093294 0.028283154 0.252017335 0.344500628 0.118988467 0.348608869 0.259735627 0.041832296 0.312907455 0.273137468 0.184198297 0.153984019 0.155498126 0.066681875 0.140766449 0.141431314 0.185091881 0.434135498 0.564520305 0.039826619 0.334804725 0.412914815 0.085695220 0.308055020 0.442305064 -0.018718042 0.377900627 0.122664302 0.279532539 0.336474261 0.183206363 0.206220413 0.251955427 0.089573492 0.297436096 0.161690467 0.030269021 0.359249810 0.281513208 0.117527812 0.355992543 0.279754213 0.235995632 0.186902483 0.178431029 0.161324797 0.113566253 0.077119036 0.094291779 0.083575565 0.133990674 0.135052706 0.192809282 0.169831107 0.046914997 0.165796476 0.289747264
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 37 2
# 2 0 3
# 3 26 3
# 3 0 5
# 4 7 4
# 4 35 4
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5