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194_6_100103407 Dupes Run TOTOPOL

Structure Data

Name

194_6_100103407

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

20.965

UC volume (Å³)

6868.703

avg. TD₁₀

921

Lattice Parameters

24.413

13.308

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 40 63 90 122 165 212 252 296 357 428 502 580
VS T1	4.4.6.6_{2}.6_{2}.8_{2}
CS T2	1 4 10 21 34 52 79 108 141 181 237 301 363 425 487 558
VS T2	4.4.6.8_{2}.6.8_{2}
CS T3	1 4 10 22 39 62 97 133 167 208 257 317 377 430 503 597
VS T3	4.4.7_{4}.8.7_{4}.8
CS T4	1 4 9 18 33 52 71 92 124 170 226 289 356 420 478 536
VS T4	4.6.4.8_{2}.4.8_{2}
CS T5	1 4 10 20 35 54 80 112 147 190 235 289 349 409 488 558
VS T5	4.4.6.6.7_{2}.7_{2}

Topological Spheres data

D_i	D_f	D_sf
7.55	5.67	2.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100103407_bgbmin.cif
# energy = 0.222852
#FD = 20.96 T-atoms/1000 Angstroms^3

_cell_length_a           24.4126
_cell_length_b           24.4126
_cell_length_c           13.3081
_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 0.39502 0.47337 0.00009
O O_11_1 0.41761 0.41761 0.00000
O O_11_2 0.45829 0.54171 -0.01820
O O_12_1 0.35612 0.48094 0.10278
O O_13_1 0.46202 0.34559 0.09076
Si Si2 0.28125 0.42811 0.13153
O O_22_1 0.27748 0.40911 0.25000
O O_22_2 0.22172 0.44344 0.10568
O O_24_1 0.37365 0.28099 -0.06263
Si Si3 0.43347 0.27273 0.13062
O O_33_1 0.43853 0.27696 0.25000
O O_33_2 0.47005 0.23502 0.09312
O O_34_1 0.35930 0.22954 0.10189
Si Si4 0.32206 0.24250 0.02167
O O_45_1 0.29373 0.27497 0.09473
O O_45_2 0.26660 0.18811 -0.04801
Si Si5 0.21991 0.24076 0.13082
O O_55_1 0.21358 0.25716 0.25000
O O_56_1 0.18870 0.16530 0.11466
Si Si6 0.11550 0.11584 0.13247
O O_66_1 0.10640 0.10674 0.25000
O O_66_2 0.07211 0.14421 0.09342
O O_66_3 0.09438 0.04719 0.08432

_iza_sc_Energy_eV_TO2 = 0.222852

_iza_sc_FrameworkDensity = 20.964611

_iza_sc_avgTD10 = 919.667

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 62 97 133 167 208 257 317 377 430 503 597 
1 4 10 22 40 63 90 122 165 212 252 296 357 428 502 580 
1 4 10 22 40 63 90 122 165 212 252 296 357 428 502 580 
1 4 10 20 35 54 80 112 147 190 235 289 349 409 488 558 
1 4 10 21 34 52 79 108 141 181 237 301 363 425 487 558 
1 4 9 18 33 52 71 92 124 170 226 289 356 420 478 536

loop_
_iza_sc_VertexSymbols
4.4.7_{4}.8.7_{4}.8
4.4.6.6_{2}.6_{2}.8_{2}
4.4.6.6_{2}.6_{2}.8_{2}
4.4.6.6.7_{2}.7_{2}
4.4.6.8_{2}.6.8_{2}
4.6.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 60 24.412601635 13.308126817 0.395019599 0.473366854 0.000088642 0.281249212 0.428108881 0.131526019 0.433473509 0.272733414 0.130624205 0.322056055 0.242503424 0.021672441 0.219910836 0.240756646 0.130815297 0.115496146 0.115842757 0.132469209 0.417609158 0.541711200 -0.018204089 0.356124203 0.480936385 0.102779153 0.462020721 0.345585395 0.090756703 0.277483951 0.409105123 0.443441352 0.105680229 0.373649401 0.280987865 -0.062625828 0.438526261 0.276964513 0.235024302 0.093124390 0.359295082 0.229544609 0.101893509 0.293725519 0.274968680 0.094732360 0.266595644 0.188107328 -0.048012712 0.213576474 0.257157506 0.188698969 0.165299720 0.114663968 0.106404564 0.106739646 0.144211571 0.093421147 0.047191019 0.084323681 0.222851773
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 37 2
# 2 0 3
# 3 0 4
# 3 7 4
# 4 26 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5