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194_6_100378265 Dupes Run TOTOPOL

Structure Data

Name

194_6_100378265

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

20.484

UC volume (Å³)

7029.714

avg. TD₁₀

854

Lattice Parameters

20.655

19.026

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 36 54 71 97 137 182 229 290 367 441 503 573
VS T1	4.4.4.8_{3}.6.8
CS T2	1 4 9 16 26 40 56 74 99 134 177 228 293 372 454 534
VS T2	4.4.4.6.6.6
CS T3	1 4 10 20 35 58 88 121 157 203 266 336 401 466 540 628
VS T3	4.4.8.8_{2}.8_{3}.8_{3}
CS T4	1 4 8 16 32 53 79 112 152 200 251 304 367 440 520 609
VS T4	4.4.4.6_{2}.4.8_{2}
CS T5	1 4 10 19 30 44 63 88 119 158 206 265 332 403 483 569
VS T5	4.6.4.8_{3}.6.6
CS T6	1 4 10 21 38 61 90 128 176 227 275 327 396 482 572 655
VS T6	4.6.4.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
7.67	2.56	1.35

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100378265_bgbmin.cif
# energy = 0.212600
#FD = 20.48 T-atoms/1000 Angstroms^3

_cell_length_a           20.6550
_cell_length_b           20.6550
_cell_length_c           19.0264
_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 0.46471 0.39502 0.02916
O O_11_1 0.38784 0.38784 0.00000
O O_11_2 0.53440 0.46560 -0.00596
O O_12_1 0.46677 0.40961 0.11486
O O_13_1 0.47673 0.32757 -0.00134
Si Si2 0.40384 0.40692 0.16980
O O_22_1 0.43418 0.43882 0.25000
O O_23_1 0.35168 0.44571 0.13460
O O_24_1 0.36215 0.31875 0.17827
Si Si3 0.33328 0.50600 0.08381
O O_33_1 0.40603 0.59397 0.09077
O O_33_2 0.25128 0.50255 0.10288
Si Si4 0.33276 0.23067 0.17847
O O_44_1 0.28475 0.20327 0.25000
O O_44_2 0.38919 0.19459 0.17688
O O_45_1 0.28560 0.20481 0.10983
Si Si5 0.21600 0.17878 0.06305
O O_55_1 0.23728 0.23728 0.00000
O O_55_2 0.18680 0.09340 0.03570
O O_56_1 0.15687 0.18536 0.11032
Si Si6 0.13208 0.13692 0.17985
O O_66_1 0.15584 0.18818 0.25000
O O_66_2 0.04304 0.08607 0.17781
O O_66_3 0.16840 0.08420 0.18020

_iza_sc_Energy_eV_TO2 = 0.212600

_iza_sc_FrameworkDensity = 20.484438

_iza_sc_avgTD10 = 853.167

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 53 79 112 152 200 251 304 367 440 520 609 
1 4 10 20 35 58 88 121 157 203 266 336 401 466 540 628 
1 4 10 21 38 61 90 128 176 227 275 327 396 482 572 655 
1 4 9 19 36 54 71 97 137 182 229 290 367 441 503 573 
1 4 10 19 30 44 63 88 119 158 206 265 332 403 483 569 
1 4 9 16 26 40 56 74 99 134 177 228 293 372 454 534

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8_{2}
4.4.8.8_{2}.8_{3}.8_{3}
4.6.4.8.6_{2}.8
4.4.4.8_{3}.6.8
4.6.4.8_{3}.6.6
4.4.4.6.6.6

#MMJT_TO_anneal_parms 60 20.655012321 19.026411262 0.464707667 0.395016085 0.029163982 0.403838935 0.406918376 0.169798449 0.333275118 0.505998100 0.083812127 0.332756409 0.230674453 0.178470191 0.216003992 0.178783213 0.063046819 0.132084822 0.136917670 0.179846211 0.387836756 0.465601442 -0.005959857 0.466765007 0.409608360 0.114863515 0.476727237 0.327566427 -0.001338545 0.434177002 0.438815340 0.351676767 0.445707794 0.134598114 0.362149682 0.318754828 0.178269081 0.593973842 0.090767323 0.502553072 0.102879883 0.284748444 0.203265177 0.194594840 0.176876008 0.285596023 0.204807424 0.109828031 0.237284748 0.093402433 0.035697465 0.156872552 0.185360223 0.110316853 0.155841249 0.188183417 0.086070470 0.177813842 0.084201197 0.180204794 0.212600222
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 3 26 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5