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194_6_103258318 Dupes Run TOTOPOL

Structure Data

Name

194_6_103258318

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

21.290

UC volume (Å³)

6763.743

avg. TD₁₀

864

Lattice Parameters

23.732

13.867

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 51 82 118 152 187 231 291 363 427 480 545
VS T1	4.6.4.8_{2}.8_{2}.10
CS T2	1 4 9 16 26 42 66 100 145 195 243 292 352 423 492 552
VS T2	4.4.4.10.6.6
CS T3	1 4 9 17 29 47 73 105 141 181 231 293 353 411 479 552
VS T3	4.4.4.6.6_{2}.12
CS T4	1 4 8 14 26 46 72 99 128 168 220 279 342 400 457 533
VS T4	4.4.4.8.4.12
CS T5	1 4 9 18 33 55 83 113 148 192 242 295 348 411 492 571
VS T5	4.4.4.10.6_{2}.8
CS T6	1 4 9 19 36 55 77 113 161 206 245 286 341 417 496 564
VS T6	4.8.4.8.4.12

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_103258318_bgbmin.cif
# energy = 0.743265
#FD = 21.29 T-atoms/1000 Angstroms^3

_cell_length_a           23.7324
_cell_length_b           23.7324
_cell_length_c           13.8667
_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 0.40062 0.46006 0.00000
O O_11_1 0.38753 0.38753 0.00000
O O_11_2 0.47149 0.52851 -0.01697
O O_12_1 0.34687 0.48281 -0.02769
O O_13_1 0.41171 0.39231 0.09981
Si Si2 0.28106 0.42821 0.00477
O O_22_1 0.22426 0.44852 0.00634
O O_23_1 0.30445 0.41666 0.10943
O O_24_1 0.26824 0.37437 -0.07327
Si Si3 0.32828 0.36443 0.13047
O O_33_1 0.32041 0.35704 0.25000
O O_35_1 0.26294 0.30296 0.07050
Si Si4 0.32440 0.22349 0.15051
O O_44_1 0.33386 0.25889 0.25000
O O_44_2 0.34619 0.17310 0.16089
O O_45_1 0.25389 0.19204 0.11456
Si Si5 0.26129 0.19220 0.00003
O O_55_1 0.29544 0.14772 -0.01902
O O_56_1 0.19291 0.15064 -0.06568
Si Si6 0.12463 0.12786 0.13774
O O_66_1 0.14812 0.14961 0.25000
O O_66_2 0.04605 0.09210 0.13834
O O_66_3 0.14306 0.07153 0.10439

_iza_sc_Energy_eV_TO2 = 0.743265

_iza_sc_FrameworkDensity = 21.290059

_iza_sc_avgTD10 = 863.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 55 77 113 161 206 245 286 341 417 496 564 
1 4 9 18 33 55 83 113 148 192 242 295 348 411 492 571 
1 4 10 19 31 51 82 118 152 187 231 291 363 427 480 545 
1 4 8 14 26 46 72 99 128 168 220 279 342 400 457 533 
1 4 9 17 29 47 73 105 141 181 231 293 353 411 479 552 
1 4 9 16 26 42 66 100 145 195 243 292 352 423 492 552

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.12
4.4.4.10.6_{2}.8
4.6.4.8_{2}.8_{2}.10
4.4.4.8.4.12
4.4.4.6.6_{2}.12
4.4.4.10.6.6

#MMJT_TO_anneal_parms 60 23.732369569 13.866689719 0.400618058 0.460056391 0.000002975 0.281063673 0.428211247 0.004772823 0.328280704 0.364430117 0.130471700 0.324400680 0.223487776 0.150507727 0.261293543 0.192195551 0.000027331 0.124630077 0.127862834 0.137743824 0.387530397 0.528510951 -0.016974894 0.346869422 0.482808241 -0.027690121 0.411706904 0.392305954 0.099806095 0.448518701 0.006340922 0.304454467 0.416662457 0.109428258 0.268244528 0.374374716 -0.073270833 0.320410233 0.357040595 0.262936020 0.302961801 0.070501005 0.333864368 0.258894029 0.173096007 0.160891205 0.253889656 0.192035145 0.114559179 0.147719458 -0.019018933 0.192907829 0.150638778 -0.065682134 0.148117703 0.149614906 0.092097420 0.138343275 0.071530865 0.104392696 0.743264886
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 7 4
# 3 26 3
# 3 37 3
# 3 0 4
# 4 37 4
# 4 7 5
# 5 26 5
# 5 35 5
# 5 37 5