Viewer

194_6_100621882 Dupes Run TOTOPOL

Structure Data

Name

194_6_100621882

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

14.734

UC volume (Å³)

9773.316

avg. TD₁₀

646

Lattice Parameters

28.175

14.216

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 30 45 58 78 104 134 169 198 231 280 338 389
VS T1	4.5.4.8.5.8_{2}
CS T2	1 4 9 17 28 42 58 74 95 125 162 203 243 285 343 410
VS T2	4.4.4.6_{2}.6_{2}.12
CS T3	1 4 10 17 25 42 61 80 102 127 161 198 246 306 353 393
VS T3	4.4.5.8_{2}.5_{2}.8_{2}
CS T4	1 4 10 19 29 44 64 84 107 134 165 207 254 289 332 392
VS T4	4.4.5.6_{2}.6.6_{2}
CS T5	1 4 11 20 30 43 59 85 114 138 164 201 250 291 338 396
VS T5	4.5_{2}.5.8.6.8
CS T6	1 4 10 17 28 42 56 79 108 137 165 195 242 298 353 402
VS T6	4.5.4.5_{2}.5.8

Topological Spheres data

D_i	D_f	D_sf
15.93	15.68	3.86

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100621882_bgbmin.cif
# energy = 0.056851
#FD = 14.73 T-atoms/1000 Angstroms^3

_cell_length_a           28.1748
_cell_length_b           28.1748
_cell_length_c           14.2164
_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 0.42305 0.47253 0.06385
O O_11_1 0.42711 0.42711 0.00000
O O_11_2 0.48319 0.51681 0.09996
O O_12_1 0.38509 0.44416 0.15398
O O_13_1 0.50208 0.39709 -0.00133
Si Si2 0.32716 0.38894 0.14756
O O_22_1 0.30239 0.36779 0.25000
O O_24_1 0.33647 0.34188 0.09955
O O_25_1 0.28530 0.40242 0.09351
Si Si3 0.50359 0.39594 0.11254
O O_33_1 0.54078 0.45922 0.14986
O O_34_1 0.43917 0.36503 0.14820
O O_36_1 0.53258 0.36108 0.14634
Si Si4 0.37342 0.31647 0.14298
O O_44_1 0.35292 0.29485 0.25000
O O_45_1 0.36306 0.26463 0.07609
Si Si5 0.25327 0.39951 0.00000
O O_55_1 0.18769 0.37539 0.01858
O O_56_1 0.27855 0.45798 -0.05355
Si Si6 0.49407 0.29542 0.15022
O O_66_1 0.45933 0.27975 0.25000
O O_66_2 0.53047 0.26523 0.14903

_iza_sc_Energy_eV_TO2 = 0.056851

_iza_sc_FrameworkDensity = 14.734002

_iza_sc_avgTD10 = 645.500

loop_
_iza_sc_CoordinationSequence
1 4 10 17 28 42 56 79 108 137 165 195 242 298 353 402 
1 4 11 20 30 43 59 85 114 138 164 201 250 291 338 396 
1 4 10 17 25 42 61 80 102 127 161 198 246 306 353 393 
1 4 10 19 29 44 64 84 107 134 165 207 254 289 332 392 
1 4 10 18 30 45 58 78 104 134 169 198 231 280 338 389 
1 4 9 17 28 42 58 74 95 125 162 203 243 285 343 410

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.5.8
4.5_{2}.5.8.6.8
4.4.5.8_{2}.5_{2}.8_{2}
4.4.5.6_{2}.6.6_{2}
4.5.4.8.5.8_{2}
4.4.4.6_{2}.6_{2}.12

#MMJT_TO_anneal_parms 59 28.174835450 14.216358143 0.423048187 0.472533673 0.063851338 0.327158554 0.388942384 0.147559659 0.503587357 0.395938710 0.112544435 0.373424576 0.316465772 0.142983697 0.253268456 0.399506813 0.000000247 0.494071985 0.295423284 0.150223872 0.427109757 0.516809988 0.099955533 0.385091221 0.444162036 0.153982696 0.502077491 0.397092642 -0.001329709 0.302392840 0.367788792 0.336465274 0.341879639 0.099549342 0.285296163 0.402417491 0.093512179 0.459223644 0.149862777 0.439165500 0.365027958 0.148203575 0.532576163 0.361075267 0.146341075 0.352922302 0.294849390 0.363059404 0.264628849 0.076091400 0.375385240 0.018581254 0.278546581 0.457980701 -0.053548534 0.459328359 0.279752895 0.265232617 0.149030397 0.056850716
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 0 3
# 2 0 5
# 3 26 3
# 3 7 4
# 4 35 4
# 4 7 5
# 5 26 5
# 5 37 5