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194_6_102175785 Dupes Run TOTOPOL

Structure Data

Name

194_6_102175785

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

21.203

UC volume (Å³)

6791.612

avg. TD₁₀

892

Lattice Parameters

19.229

21.209

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 56 80 110 151 193 230 275 341 419 497 579
VS T1	4.4.4.8_{4}.6.8_{4}
CS T2	1 4 10 20 37 58 79 110 157 209 255 302 366 436 502 580
VS T2	4.4.5_{2}.8.5_{2}.12
CS T3	1 4 10 18 34 50 76 105 153 195 235 283 354 425 494 565
VS T3	4.4.5.5.5.5
CS T4	1 4 10 20 31 47 79 115 140 178 244 311 352 394 482 582
VS T4	4.4.8.8_{4}.8_{4}.12
CS T5	1 4 9 14 28 52 76 100 134 190 254 306 340 396 490 574
VS T5	4.4.4.5_{2}.5_{2}.0
CS T6	1 4 10 21 35 53 84 122 151 184 242 310 372 437 507 573
VS T6	4.4.8_{2}.8_{2}.8_{3}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
7.40	4.02	1.76

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102175785_bgbmin.cif
# energy = 0.293484
#FD = 21.20 T-atoms/1000 Angstroms^3

_cell_length_a           19.2291
_cell_length_b           19.2291
_cell_length_c           21.2092
_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 0.47466 0.38455 0.01309
O O_11_1 0.43632 0.43632 0.00000
O O_11_2 0.56670 0.43330 -0.01594
O O_12_1 0.47688 0.38801 0.08938
O O_13_1 0.30287 0.40609 0.02262
Si Si2 0.44126 0.40558 0.15564
O O_22_1 0.52095 0.47905 0.18955
O O_24_1 0.36445 0.42866 0.15348
O O_25_1 0.40297 0.31763 0.18967
Si Si3 0.27003 0.31419 0.05270
O O_33_1 0.24031 0.24031 0.00000
O O_34_1 0.22060 0.30874 0.11734
O O_35_1 0.33105 0.29500 0.08394
Si Si4 0.26408 0.37825 0.17545
O O_44_1 0.25504 0.34409 0.25000
O O_44_2 0.21450 0.42899 0.17246
Si Si5 0.33380 0.24721 0.14464
O O_55_1 0.35698 0.17849 0.12664
O O_56_1 0.24512 0.20583 0.17551
Si Si6 0.14817 0.14620 0.17706
O O_66_1 0.12979 0.12976 0.25000
O O_66_2 0.08950 0.17900 0.15080
O O_66_3 0.12596 0.06298 0.14205

_iza_sc_Energy_eV_TO2 = 0.293484

_iza_sc_FrameworkDensity = 21.202598

_iza_sc_avgTD10 = 890.833

loop_
_iza_sc_CoordinationSequence
1 4 9 14 28 52 76 100 134 190 254 306 340 396 490 574 
1 4 10 20 37 58 79 110 157 209 255 302 366 436 502 580 
1 4 10 18 34 50 76 105 153 195 235 283 354 425 494 565 
1 4 10 21 35 53 84 122 151 184 242 310 372 437 507 573 
1 4 10 20 31 47 79 115 140 178 244 311 352 394 482 582 
1 4 9 18 34 56 80 110 151 193 230 275 341 419 497 579

loop_
_iza_sc_VertexSymbols
4.4.4.5_{2}.5_{2}.0
4.4.5_{2}.8.5_{2}.12
4.4.5.5.5.5
4.4.8_{2}.8_{2}.8_{3}.8_{3}
4.4.8.8_{4}.8_{4}.12
4.4.4.8_{4}.6.8_{4}

#MMJT_TO_anneal_parms 59 19.229114385 21.209196322 0.474662916 0.384554649 0.013090697 0.441261510 0.405582583 0.155640067 0.270026275 0.314194034 0.052698943 0.264082698 0.378250224 0.175447137 0.333803505 0.247207836 0.144639383 0.148171214 0.146204764 0.177058193 0.436316503 0.433296717 -0.015941231 0.476880981 0.388005128 0.089379416 0.302865312 0.406089746 0.022624264 0.479049135 0.189550332 0.364449487 0.428656185 0.153481654 0.402968871 0.317626444 0.189666261 0.240307394 0.220603032 0.308736516 0.117339240 0.331046096 0.294997848 0.083941122 0.255043003 0.344090167 0.428994021 0.172457464 0.178489575 0.126644807 0.245115114 0.205831097 0.175507721 0.129785212 0.129755012 0.178999907 0.150799259 0.062980883 0.142051055 0.293483765
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 35 3
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5