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194_6_100486911 Dupes Run TOTOPOL

Structure Data

Name

194_6_100486911

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

17.259

UC volume (Å³)

8343.592

avg. TD₁₀

718

Lattice Parameters

24.343

16.258

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 44 60 76 94 122 169 230 288 337 388 448
VS T1	4.4.4.6.6.10_{9}
CS T2	1 4 8 16 30 44 59 83 118 154 188 226 274 333 394 447
VS T2	4.4.4.6.4.10_{4}
CS T3	1 4 9 16 28 48 70 96 133 168 198 236 287 345 396 448
VS T3	4.6.4.8.4.12_{11}
CS T4	1 4 10 18 28 42 56 73 101 137 176 218 270 333 393 440
VS T4	4.4.6.6.6.10_{7}
CS T5	1 4 9 17 29 47 73 100 124 155 200 252 296 332 383 458
VS T5	4.8.4.8.4.10_{6}
CS T6	1 4 8 15 29 49 73 101 134 172 211 247 285 338 413 496
VS T6	4.4.4.8.4.12

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_100486911_bgbmin.cif
# energy = 0.631093
#FD = 17.26 T-atoms/1000 Angstroms^3

_cell_length_a           24.3429
_cell_length_b           24.3429
_cell_length_c           16.2584
_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 0.47080 0.40563 0.05333
O O_11_1 0.44574 0.44574 0.00000
O O_11_2 0.54254 0.45746 0.08345
O O_12_1 0.42208 0.38212 0.13378
O O_13_1 0.47382 0.34661 0.00210
Si Si2 0.34395 0.34457 0.15135
O O_22_1 0.33403 0.32901 0.25000
O O_23_1 0.30679 0.39080 0.12749
O O_24_1 0.27512 0.31766 -0.10067
Si Si3 0.28317 0.42912 0.05621
O O_33_1 0.22459 0.44918 0.07783
O O_34_1 0.24815 0.37737 -0.00450
Si Si4 0.26856 0.32621 0.00001
O O_44_1 0.34050 0.34050 0.00000
O O_45_1 0.26356 0.21322 -0.04241
Si Si5 0.20425 0.15570 0.00016
O O_55_1 0.13094 0.13094 0.00000
O O_55_2 0.22872 0.11436 0.04054
O O_56_1 0.14399 0.18330 0.09626
Si Si6 0.12045 0.12371 0.16060
O O_66_1 0.15119 0.15136 0.25000
O O_66_2 0.04502 0.09004 0.16665
O O_66_3 0.13499 0.06749 0.13581

_iza_sc_Energy_eV_TO2 = 0.631093

_iza_sc_FrameworkDensity = 17.258720

_iza_sc_avgTD10 = 717.167

loop_
_iza_sc_CoordinationSequence
1 4 8 15 29 49 73 101 134 172 211 247 285 338 413 496 
1 4 9 17 29 47 73 100 124 155 200 252 296 332 383 458 
1 4 9 16 28 48 70 96 133 168 198 236 287 345 396 448 
1 4 8 16 30 44 59 83 118 154 188 226 274 333 394 447 
1 4 10 18 28 42 56 73 101 137 176 218 270 333 393 440 
1 4 9 17 29 44 60 76 94 122 169 230 288 337 388 448

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.12
4.8.4.8.4.10_{6}
4.6.4.8.4.12_{11}
4.4.4.6.4.10_{4}
4.4.6.6.6.10_{7}
4.4.4.6.6.10_{9}

#MMJT_TO_anneal_parms 58 24.342925372 16.258397928 0.470797714 0.405633005 0.053329091 0.343947847 0.344567600 0.151352382 0.283172696 0.429122942 0.056213072 0.268556148 0.326206727 0.000008305 0.204245318 0.155697615 0.000163730 0.120451871 0.123711654 0.160600841 0.445744720 0.457456619 0.083447739 0.422078286 0.382121829 0.133776940 0.473823680 0.346609794 0.002099806 0.334032877 0.329005482 0.306788723 0.390803863 0.127485857 0.275122780 0.317662448 -0.100673710 0.449184732 0.077831124 0.248151989 0.377365115 -0.004497759 0.340500984 0.263556403 0.213221088 -0.042410336 0.130936992 0.114361216 0.040537513 0.143993481 0.183298093 0.096258896 0.151189919 0.151357152 0.090036289 0.166645372 0.067493454 0.135807433 0.631093100
# 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 7 3
# 2 35 2
# 2 0 3
# 3 7 3
# 3 7 4
# 4 7 4
# 4 37 4
# 4 7 5
# 5 26 5
# 5 35 5
# 5 37 5