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194_6_100419085 Dupes Run TOTOPOL

Structure Data

Name

194_6_100419085

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

22.349

UC volume (Å³)

6443.091

avg. TD₁₀

867

Lattice Parameters

19.707

19.156

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 80 109 143 185 236 295 357 419 487 566
VS T1	4.8.4.8_{2}.6.6
CS T2	1 4 10 21 37 57 81 112 154 206 263 320 377 437 501 571
VS T2	4.6.4.8.6.8_{2}
CS T3	1 4 10 19 31 50 76 106 141 183 233 292 356 416 477 549
VS T3	4.6.4.6_{4}.6.6_{2}
CS T4	1 4 10 18 33 53 76 105 139 180 222 270 330 403 480 554
VS T4	4.6.4.6.6.6_{3}
CS T5	1 4 9 18 33 54 80 110 142 176 220 277 345 421 495 565
VS T5	4.6.4.6_{2}.4.8_{2}
CS T6	1 4 10 20 33 50 74 106 142 177 213 254 305 373 459 552
VS T6	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
7.84	2.31	1.17

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100419085_bgbmin.cif
# energy = 0.254930
#FD = 22.35 T-atoms/1000 Angstroms^3

_cell_length_a           19.7073
_cell_length_b           19.7073
_cell_length_c           19.1562
_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 0.46266 0.37516 0.03236
O O_11_1 0.41628 0.41628 0.00000
O O_11_2 0.55498 0.44502 0.04856
O O_12_1 0.41499 0.30981 0.10238
O O_13_1 0.45671 0.32493 -0.03630
Si Si2 0.35682 0.30802 0.16962
O O_22_1 0.39363 0.31746 0.25000
O O_23_1 0.36402 0.38929 0.14594
O O_24_1 0.25881 0.23145 0.17202
Si Si3 0.30067 0.40198 0.10686
O O_35_1 0.22428 0.32051 0.09812
O O_36_1 0.28690 0.44610 0.16108
Si Si4 0.16134 0.16199 0.15357
O O_44_1 0.08878 0.17756 0.18201
O O_44_2 0.14508 0.07254 0.17144
O O_45_1 0.15552 0.16879 0.07134
Si Si5 0.19509 0.25672 0.03931
O O_55_1 0.27334 0.27334 0.00000
O O_55_2 0.13281 0.26562 -0.01007
Si Si6 0.33430 0.53538 0.16849
O O_66_1 0.33454 0.54256 0.25000
O O_66_2 0.42378 0.57622 0.13966
O O_66_3 0.28658 0.57315 0.13305

_iza_sc_Energy_eV_TO2 = 0.254930

_iza_sc_FrameworkDensity = 22.349484

_iza_sc_avgTD10 = 866.333

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 54 80 110 142 176 220 277 345 421 495 565 
1 4 10 21 36 55 80 109 143 185 236 295 357 419 487 566 
1 4 10 18 33 53 76 105 139 180 222 270 330 403 480 554 
1 4 10 21 37 57 81 112 154 206 263 320 377 437 501 571 
1 4 10 19 31 50 76 106 141 183 233 292 356 416 477 549 
1 4 10 20 33 50 74 106 142 177 213 254 305 373 459 552

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.4.8_{2}
4.8.4.8_{2}.6.6
4.6.4.6.6.6_{3}
4.6.4.8.6.8_{2}
4.6.4.6_{4}.6.6_{2}
4.6.4.6.6.6

#MMJT_TO_anneal_parms 59 19.707337146 19.156160576 0.462664218 0.375158202 0.032357872 0.356815133 0.308015858 0.169622682 0.300672311 0.401984327 0.106864050 0.161343837 0.161993458 0.153573124 0.195091544 0.256716228 0.039314980 0.334298274 0.535376200 0.168494474 0.416276272 0.445023884 0.048560826 0.414992932 0.309813759 0.102376818 0.456707798 0.324930674 -0.036302411 0.393626259 0.317458138 0.364015029 0.389288766 0.145939244 0.258812459 0.231446433 0.172015651 0.224277339 0.320513497 0.098120986 0.286902171 0.446104502 0.161075514 0.177558944 0.182009138 0.072540054 0.171441715 0.155518807 0.168793361 0.071339264 0.273340166 0.265619866 -0.010070236 0.334538275 0.542560831 0.576223525 0.139659412 0.573152192 0.133050712 0.254929817
# 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 0 4
# 2 0 5
# 3 35 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 35 5