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194_6_99685406 Dupes Run TOTOPOL

Structure Data

Name

194_6_99685406

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

21.680

UC volume (Å³)

6642.144

avg. TD₁₀

916

Lattice Parameters

22.718

14.861

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 33 53 79 111 150 194 247 310 369 425 492 571
VS T1	4.6_{2}.5.8_{2}.6_{2}.8_{2}
CS T2	1 4 10 20 32 47 70 102 141 187 239 293 355 423 484 550
VS T2	4.4.6_{2}.6_{2}.6_{3}.12
CS T3	1 4 11 23 39 59 87 125 164 204 250 305 376 443 502 579
VS T3	4.5.5.8.5.8
CS T4	1 4 11 19 32 51 77 111 143 187 242 296 350 415 485 554
VS T4	4.5.5.6_{3}.6_{2}.6_{2}
CS T5	1 4 11 22 37 60 88 120 160 207 257 305 358 425 501 578
VS T5	4.5_{2}.6_{2}.8.6_{2}.12
CS T6	1 4 11 21 35 55 79 117 158 196 244 295 356 430 501 565
VS T6	4.8.5.6_{2}.5.6_{3}

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_99685406_bgbmin.cif
# energy = 0.287043
#FD = 21.68 T-atoms/1000 Angstroms^3

_cell_length_a           22.7178
_cell_length_b           22.7178
_cell_length_c           14.8609
_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 0.39155 0.47194 0.00000
O O_11_1 0.41383 0.41383 0.00000
O O_11_2 0.45736 0.54264 -0.02909
O O_12_1 0.36254 0.48550 0.09199
O O_13_1 0.33631 0.45032 -0.08333
Si Si2 0.29716 0.46859 0.15201
O O_22_1 0.32106 0.50433 0.25000
O O_22_2 0.24496 0.48991 0.10565
O O_24_1 0.25942 0.38886 0.16394
Si Si3 0.38243 0.29233 0.14686
O O_33_1 0.39933 0.27502 0.25000
O O_34_1 0.34616 0.33782 0.16344
O O_35_1 0.22407 0.33099 -0.08801
Si Si4 0.27245 0.32767 0.14100
O O_45_1 0.26875 0.32033 0.04439
O O_46_1 0.21011 0.25807 0.16748
Si Si5 0.19934 0.27959 0.00000
O O_55_1 0.14448 0.28896 0.05247
O O_56_1 0.20817 0.16859 0.06724
Si Si6 0.16242 0.18024 0.14917
O O_66_1 0.16085 0.14644 0.25000
O O_66_2 0.08295 0.16591 0.12347

_iza_sc_Energy_eV_TO2 = 0.287043

_iza_sc_FrameworkDensity = 21.679639

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 39 59 87 125 164 204 250 305 376 443 502 579 
1 4 11 22 37 60 88 120 160 207 257 305 358 425 501 578 
1 4 11 21 35 55 79 117 158 196 244 295 356 430 501 565 
1 4 11 19 32 51 77 111 143 187 242 296 350 415 485 554 
1 4 11 21 33 53 79 111 150 194 247 310 369 425 492 571 
1 4 10 20 32 47 70 102 141 187 239 293 355 423 484 550

loop_
_iza_sc_VertexSymbols
4.5.5.8.5.8
4.5_{2}.6_{2}.8.6_{2}.12
4.8.5.6_{2}.5.6_{3}
4.5.5.6_{3}.6_{2}.6_{2}
4.6_{2}.5.8_{2}.6_{2}.8_{2}
4.4.6_{2}.6_{2}.6_{3}.12

#MMJT_TO_anneal_parms 59 22.717841656 14.860919524 0.391550495 0.471941101 0.000000032 0.297163872 0.468585552 0.152008008 0.382434455 0.292333722 0.146861893 0.272449772 0.327669128 0.140996550 0.199342189 0.279590803 0.000000189 0.162420538 0.180238961 0.149172829 0.413832451 0.542641508 -0.029087998 0.362538323 0.485497860 0.091994508 0.336314605 0.450318966 -0.083330871 0.321061707 0.504331074 0.489914896 0.105654615 0.259418189 0.388857642 0.163942837 0.399325405 0.275020939 0.346163328 0.337819758 0.163440205 0.224071102 0.330985954 -0.088006586 0.268745993 0.320332940 0.044389069 0.210106865 0.258072228 0.167484437 0.288959612 0.052471022 0.208167682 0.168585101 0.067237226 0.160847447 0.146440848 0.165908370 0.123467957 0.287043150
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 0 3
# 2 26 2
# 2 0 3
# 2 7 4
# 3 0 4
# 3 0 5
# 4 35 4
# 4 7 5
# 5 26 5
# 5 35 5