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194_6_103134465 Dupes Run TOTOPOL

Structure Data

Name

194_6_103134465

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

20.483

UC volume (Å³)

7030.095

avg. TD₁₀

872

Lattice Parameters

14.990

36.127

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 30 53 79 106 139 181 230 286 347 408 469 536
VS T1	4.4.4.6.4.6_{2}
CS T2	1 4 10 20 34 51 73 107 151 194 233 277 335 404 475 543
VS T2	4.4.6.8_{3}.8.12_{6}
CS T3	1 4 10 21 34 50 75 107 146 193 242 287 332 389 465 554
VS T3	4.6_{2}.4.8_{3}.8.8_{2}
CS T4	1 4 9 16 27 45 69 96 126 163 212 273 338 395 444 505
VS T4	4.4.4.6.6.6
CS T5	1 4 10 21 38 61 89 121 158 199 242 291 353 425 491 545
VS T5	4.6.4.8_{2}.6.6
CS T6	1 4 10 20 35 58 88 119 149 185 236 299 362 418 472 537
VS T6	4.6.4.8_{2}.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
6.81	2.12	2.11

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103134465_bgbmin.cif
# energy = 0.171447
#FD = 20.48 T-atoms/1000 Angstroms^3

_cell_length_a           14.9899
_cell_length_b           14.9899
_cell_length_c           36.1271
_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 0.35938 0.44547 0.01714
O O_11_1 0.33744 0.33744 0.00000
O O_11_2 0.47872 0.52128 0.02216
O O_12_1 0.30189 0.43609 0.05548
O O_13_1 0.48503 0.32803 0.01806
Si Si2 0.26867 0.34846 0.08526
O O_22_1 0.14018 0.28036 0.08335
O O_23_1 0.34084 0.29483 0.07364
O O_24_1 0.30425 0.39988 0.12628
Si Si3 0.46663 0.33039 0.06230
O O_33_1 0.55383 0.44617 0.07740
O O_33_2 0.49059 0.24529 0.08043
Si Si4 0.27921 0.36699 0.16982
O O_44_1 0.20651 0.41302 0.18718
O O_45_1 0.38508 0.38330 0.19159
O O_46_1 0.21186 0.24812 0.17297
Si Si5 0.46222 0.33480 0.20562
O O_55_1 0.45596 0.32950 0.25000
O O_55_2 0.58063 0.41937 0.19462
O O_55_3 0.43483 0.21741 0.19097
Si Si6 0.18225 0.18756 0.21190
O O_66_1 0.21997 0.25766 0.25000
O O_66_2 0.05912 0.11823 0.21236
O O_66_3 0.23262 0.11631 0.21141

_iza_sc_Energy_eV_TO2 = 0.171447

_iza_sc_FrameworkDensity = 20.483393

_iza_sc_avgTD10 = 870.667

loop_
_iza_sc_CoordinationSequence
1 4 8 15 30 53 79 106 139 181 230 286 347 408 469 536 
1 4 10 20 34 51 73 107 151 194 233 277 335 404 475 543 
1 4 10 20 35 58 88 119 149 185 236 299 362 418 472 537 
1 4 10 21 34 50 75 107 146 193 242 287 332 389 465 554 
1 4 10 21 38 61 89 121 158 199 242 291 353 425 491 545 
1 4 9 16 27 45 69 96 126 163 212 273 338 395 444 505

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{2}
4.4.6.8_{3}.8.12_{6}
4.6.4.8_{2}.6.6_{2}
4.6_{2}.4.8_{3}.8.8_{2}
4.6.4.8_{2}.6.6
4.4.4.6.6.6

#MMJT_TO_anneal_parms 61 14.989894943 36.127073055 0.359383641 0.445466859 0.017142835 0.268669750 0.348463632 0.085263285 0.466627281 0.330391351 0.062302305 0.279208456 0.366986217 0.169824471 0.462216573 0.334797080 0.205617521 0.182254161 0.187558588 0.211902776 0.337444784 0.521282123 0.022156281 0.301890491 0.436086666 0.055475182 0.485032646 0.328026365 0.018059426 0.280355389 0.083346597 0.340839306 0.294825113 0.073635047 0.304245495 0.399879255 0.126283152 0.446168737 0.077399649 0.245293365 0.080428406 0.413020662 0.187182887 0.385081878 0.383301532 0.191592237 0.211857495 0.248118445 0.172965705 0.455963151 0.329498792 0.419365706 0.194617277 0.217413705 0.190967370 0.219971045 0.257658274 0.118234846 0.212364624 0.116308113 0.211413860 0.171446647
# 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 2
# 1 0 3
# 2 34 2
# 2 37 2
# 3 35 3
# 3 0 4
# 3 0 5
# 4 26 4
# 4 34 4
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5