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194_6_100358366 Dupes Run TOTOPOL

Structure Data

Name

194_6_100358366

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

15.756

UC volume (Å³)

9139.496

avg. TD₁₀

679

Lattice Parameters

27.194

14.271

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 34 47 61 80 105 137 176 215 258 311 372 428
VS T1	4.8.5.6.6.6
CS T2	1 4 9 18 31 48 68 86 106 134 172 219 268 318 367 411
VS T2	4.4.4.5.8.8_{2}
CS T3	1 4 10 20 33 47 62 80 107 138 168 206 254 309 366 425
VS T3	4_{2}.8_{3}.5.8_{4}.6.8_{2}
CS T4	1 4 10 19 32 51 72 92 115 143 175 219 272 317 358 410
VS T4	4.5.4.24.6.8_{4}
CS T5	1 4 9 19 32 48 70 91 112 134 171 210 253 308 361 413
VS T5	4.8_{2}.4.8_{3}.4_{2}.5
CS T6	1 4 8 16 30 46 62 79 100 128 165 209 254 301 353 411
VS T6	4.4.4.8_{2}.4_{2}.6

Topological Spheres data

D_i	D_f	D_sf
15.88	14.95	2.16

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100358366_bgbmin.cif
# energy = 0.154267
#FD = 15.76 T-atoms/1000 Angstroms^3

_cell_length_a           27.1941
_cell_length_b           27.1941
_cell_length_c           14.2706
_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 0.45601 0.44097 0.10255
O O_11_1 0.45606 0.45606 0.00000
O O_11_2 0.52348 0.47652 0.13392
O O_12_1 0.41891 0.46605 0.15393
O O_13_1 0.42570 0.37407 0.07269
Si Si2 0.35849 0.46508 0.14654
O O_22_1 0.33552 0.46665 0.25000
O O_23_1 0.31797 0.40568 0.10102
O O_24_1 0.35799 0.51565 0.08245
Si Si3 0.32251 0.38293 0.00000
O O_33_1 0.32345 0.32345 0.00000
O O_35_1 0.37503 0.26860 0.06255
Si Si4 0.33363 0.55907 0.05351
O O_44_1 0.37789 0.62211 0.09367
O O_44_2 0.26924 0.53848 0.09291
O O_46_1 0.33199 0.56364 -0.05990
Si Si5 0.41492 0.26525 0.14673
O O_55_1 0.38528 0.25618 0.25000
O O_55_2 0.42510 0.21255 0.12492
O O_56_1 0.47686 0.32359 0.15071
Si Si6 0.54514 0.35197 0.15327
O O_66_1 0.56203 0.33187 0.25000
O O_66_2 0.57891 0.42109 0.15201

_iza_sc_Energy_eV_TO2 = 0.154267

_iza_sc_FrameworkDensity = 15.755801

_iza_sc_avgTD10 = 678.167

loop_
_iza_sc_CoordinationSequence
1 4 8 16 30 46 62 79 100 128 165 209 254 301 353 411 
1 4 10 20 33 47 62 80 107 138 168 206 254 309 366 425 
1 4 9 19 32 48 70 91 112 134 171 210 253 308 361 413 
1 4 11 22 34 47 61 80 105 137 176 215 258 311 372 428 
1 4 10 19 32 51 72 92 115 143 175 219 272 317 358 410 
1 4 9 18 31 48 68 86 106 134 172 219 268 318 367 411

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.4_{2}.6
4_{2}.8_{3}.5.8_{4}.6.8_{2}
4.8_{2}.4.8_{3}.4_{2}.5
4.8.5.6.6.6
4.5.4.24.6.8_{4}
4.4.4.5.8.8_{2}

#MMJT_TO_anneal_parms 59 27.194117178 14.270573941 0.456008311 0.440972515 0.102547753 0.358486515 0.465081301 0.146537141 0.322506339 0.382933255 0.000000017 0.333633030 0.559073363 0.053514724 0.414924887 0.265252832 0.146726755 0.545139742 0.351974851 0.153265478 0.456058599 0.476517275 0.133923842 0.418912983 0.466045278 0.153928557 0.425698898 0.374071632 0.072687102 0.335517616 0.466645353 0.317969821 0.405682070 0.101021044 0.357989523 0.515651771 0.082453617 0.323448208 0.375034314 0.268598140 0.062549032 0.622109827 0.093666531 0.538484333 0.092910847 0.331992462 0.563641942 -0.059903867 0.385279830 0.256184398 0.212552246 0.124916026 0.476862722 0.323592749 0.150713320 0.562032079 0.331872577 0.421087139 0.152013847 0.154266926
# 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 7 2
# 2 7 4
# 3 34 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5