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194_6_100398821 Dupes Run TOTOPOL

Structure Data

Name

194_6_100398821

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

19.806

UC volume (Å³)

7270.516

avg. TD₁₀

819

Lattice Parameters

21.765

17.723

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 53 77 107 143 178 215 265 325 387 446 502
VS T1	4.6.4.8.8_{2}.8_{3}
CS T2	1 4 10 21 35 48 63 89 131 182 231 276 321 368 415 462
VS T2	4.6.4.6.6.8_{5}
CS T3	1 4 9 19 36 55 76 106 141 176 214 257 313 383 455 525
VS T3	4.8.4.8_{3}.4.12_{4}
CS T4	1 4 10 20 33 50 74 101 129 170 224 276 321 361 408 473
VS T4	4.6.4.8_{4}.6.6_{2}
CS T5	1 4 8 14 25 41 64 98 135 165 200 251 305 350 390 442
VS T5	4.4.4.6.4.8
CS T6	1 4 9 18 31 50 80 111 138 176 225 274 320 365 422 499
VS T6	4.4.4.8.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
8.68	5.60	2.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100398821_bgbmin.cif
# energy = 0.220283
#FD = 19.81 T-atoms/1000 Angstroms^3

_cell_length_a           21.7645
_cell_length_b           21.7645
_cell_length_c           17.7230
_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 0.47400 0.39543 0.02963
O O_11_1 0.43213 0.43213 0.00000
O O_11_2 0.55732 0.44268 0.00295
O O_12_1 0.46843 0.40999 0.11945
O O_13_1 0.43099 0.31142 -0.00174
Si Si2 0.39272 0.38247 0.16015
O O_22_1 0.40374 0.38245 0.25000
O O_23_1 0.34450 0.42433 0.14083
O O_24_1 0.35891 0.30475 0.12673
Si Si3 0.27325 0.39601 0.08453
O O_33_1 0.20745 0.41491 0.10531
O O_35_1 0.24047 0.30861 0.09402
Si Si4 0.33999 0.23350 0.16719
O O_44_1 0.37586 0.24888 0.25000
O O_44_2 0.35573 0.17786 0.12026
O O_45_1 0.26035 0.20555 0.17383
Si Si5 0.21908 0.24959 0.16672
O O_55_1 0.21452 0.28014 0.25000
O O_56_1 0.14900 0.18561 0.14509
Si Si6 0.13003 0.13172 0.07724
O O_66_1 0.17087 0.17087 0.00000
O O_66_2 0.04521 0.09042 0.06414
O O_66_3 0.15524 0.07762 0.10226

_iza_sc_Energy_eV_TO2 = 0.220283

_iza_sc_FrameworkDensity = 19.805967

_iza_sc_avgTD10 = 818.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 55 76 106 141 176 214 257 313 383 455 525 
1 4 9 18 31 50 80 111 138 176 225 274 320 365 422 499 
1 4 10 20 34 53 77 107 143 178 215 265 325 387 446 502 
1 4 8 14 25 41 64 98 135 165 200 251 305 350 390 442 
1 4 10 20 33 50 74 101 129 170 224 276 321 361 408 473 
1 4 10 21 35 48 63 89 131 182 231 276 321 368 415 462

loop_
_iza_sc_VertexSymbols
4.8.4.8_{3}.4.12_{4}
4.4.4.8.6_{2}.8_{2}
4.6.4.8.8_{2}.8_{3}
4.4.4.6.4.8
4.6.4.8_{4}.6.6_{2}
4.6.4.6.6.8_{5}

#MMJT_TO_anneal_parms 59 21.764501608 17.723045312 0.473999958 0.395432200 0.029629344 0.392719697 0.382472333 0.160147509 0.273248033 0.396013613 0.084533459 0.339988058 0.233498504 0.167189317 0.219083678 0.249588892 0.166715427 0.130027028 0.131721538 0.077240342 0.432134458 0.442676062 0.002951189 0.468429288 0.409985833 0.119446016 0.430987116 0.311421216 -0.001744117 0.403735692 0.382454432 0.344497349 0.424331607 0.140833257 0.358912264 0.304746705 0.126725567 0.414908335 0.105307006 0.240471338 0.308612866 0.094023103 0.375859152 0.248880505 0.177863139 0.120259656 0.260354882 0.205553819 0.173834855 0.214519611 0.280137770 0.148998205 0.185609503 0.145090581 0.170874310 0.090423705 0.064141957 0.077619361 0.102261140 0.220282972
# 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 35 2
# 2 0 4
# 3 26 3
# 3 37 3
# 3 0 4
# 4 26 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5