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194_6_103171141 Dupes Run TOTOPOL

Structure Data

Name

194_6_103171141

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

19.122

UC volume (Å³)

7530.595

avg. TD₁₀

857

Lattice Parameters

16.116

33.480

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 44 67 93 124 168 225 289 355 416 470 530
VS T1	4.6.4.6.4.8_{6}
CS T2	1 4 10 21 36 55 81 115 156 199 241 290 353 423 494 570
VS T2	4.6.4.8.6.6_{2}
CS T3	1 4 9 16 26 43 68 99 137 182 231 281 336 402 475 546
VS T3	4.6.4.6.4.6
CS T4	1 4 10 19 31 48 70 99 138 186 239 291 345 410 485 563
VS T4	4.6.4.6.8_{4}.10
CS T5	1 4 9 17 29 45 66 93 128 173 226 285 349 411 470 537
VS T5	4.4.4.6.6.6_{2}
CS T6	1 4 10 21 39 66 99 132 165 202 247 299 356 422 499 585
VS T6	4.6.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
6.44	4.73	2.72

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103171141_bgbmin.cif
# energy = 0.269020
#FD = 19.12 T-atoms/1000 Angstroms^3

_cell_length_a           16.1160
_cell_length_b           16.1160
_cell_length_c           33.4799
_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 0.36513 0.46251 0.02459
O O_11_1 0.42269 0.42269 0.00000
O O_11_2 0.42368 0.57632 0.02979
O O_12_1 0.31060 0.41082 0.06776
O O_13_1 0.29599 0.43839 -0.01127
Si Si2 0.24315 0.29742 0.07748
O O_22_1 0.13200 0.26401 0.07211
O O_23_1 0.27333 0.25318 0.04289
O O_24_1 0.25992 0.25777 0.12080
Si Si3 0.38004 0.27582 0.05196
O O_33_1 0.36485 0.18243 0.07354
O O_35_1 0.44236 0.36135 0.08305
Si Si4 0.30829 0.25163 0.16326
O O_44_1 0.27122 0.13561 0.17856
O O_45_1 0.41526 0.28894 0.15439
O O_46_1 0.31211 0.34446 0.19283
Si Si5 0.48956 0.33493 0.12049
O O_55_1 0.57055 0.42945 0.14055
O O_55_2 0.53282 0.26641 0.10803
Si Si6 0.33185 0.46318 0.20200
O O_66_1 0.33185 0.47104 0.25000
O O_66_2 0.44071 0.55929 0.18819
O O_66_3 0.23616 0.47231 0.18748

_iza_sc_Energy_eV_TO2 = 0.269020

_iza_sc_FrameworkDensity = 19.121946

_iza_sc_avgTD10 = 856.167

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 44 67 93 124 168 225 289 355 416 470 530 
1 4 10 19 31 48 70 99 138 186 239 291 345 410 485 563 
1 4 9 17 29 45 66 93 128 173 226 285 349 411 470 537 
1 4 10 21 36 55 81 115 156 199 241 290 353 423 494 570 
1 4 9 16 26 43 68 99 137 182 231 281 336 402 475 546 
1 4 10 21 39 66 99 132 165 202 247 299 356 422 499 585

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8_{6}
4.6.4.6.8_{4}.10
4.4.4.6.6.6_{2}
4.6.4.8.6.6_{2}
4.6.4.6.4.6
4.6.4.6.6.8

#MMJT_TO_anneal_parms 60 16.116011234 33.479937545 0.365126803 0.462514227 0.024590605 0.243152768 0.297420791 0.077475575 0.380040717 0.275824018 0.051964548 0.308293294 0.251625530 0.163255734 0.489555290 0.334933730 0.120489187 0.331851971 0.463181148 0.202002079 0.422687612 0.576321733 0.029790065 0.310595512 0.410817527 0.067760648 0.295993226 0.438387170 -0.011269022 0.264009244 0.072113909 0.273334467 0.253179297 0.042888531 0.259923410 0.257766003 0.120804089 0.182426784 0.073543328 0.442359395 0.361354322 0.083054596 0.135610461 0.178558013 0.415256596 0.288944539 0.154387552 0.312109702 0.344462571 0.192828251 0.429445243 0.140554776 0.266410203 0.108030336 0.331851974 0.471043814 0.559294827 0.188186008 0.472311043 0.187479389 0.269019884
# 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 0 3
# 2 37 2
# 2 0 4
# 3 37 3
# 3 0 4
# 3 0 5
# 4 34 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 35 5