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194_6_98071024 Dupes Run TOTOPOL

Structure Data

Name

194_6_98071024

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

14.524

UC volume (Å³)

9914.878

avg. TD₁₀

597

Lattice Parameters

28.880

13.726

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 40 55 68 82 103 135 178 227 275 320 367
VS T1	4.4.4.8.6.6
CS T2	1 4 9 16 27 43 60 78 100 126 157 193 231 269 313 368
VS T2	4.4.4.8_{4}.6.18
CS T3	1 4 9 17 27 38 54 74 96 123 151 179 216 267 326 381
VS T3	4.8_{3}.4_{2}.8.8.8_{2}
CS T4	1 4 8 15 28 42 54 72 98 125 155 190 228 276 332 385
VS T4	4.4.4.10_{3}.4_{2}.8_{2}
CS T5	1 4 9 17 28 40 54 73 96 120 150 189 231 276 326 381
VS T5	4.4.4.8.6.8
CS T6	1 4 8 16 28 42 59 79 103 129 158 192 232 277 320 370
VS T6	4.4_{2}.4.8_{2}.4.8_{2}

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_98071024_bgbmin.cif
# energy = 0.912394
#FD = 14.52 T-atoms/1000 Angstroms^3

_cell_length_a           28.8804
_cell_length_b           28.8804
_cell_length_c           13.7262
_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 0.43079 0.46358 0.00003
O O_11_1 0.40022 0.40022 0.00000
O O_11_2 0.48606 0.51394 0.06670
O O_12_1 0.43015 0.40224 -0.06963
O O_13_1 0.40681 0.48900 -0.07846
Si Si2 0.38155 0.33386 0.00000
O O_22_1 0.31824 0.31824 0.00000
O O_23_1 0.39599 0.32513 0.11015
O O_24_1 0.37252 0.28273 -0.06901
Si Si3 0.45669 0.35068 0.13612
O O_33_1 0.46559 0.36039 0.25000
O O_35_1 0.31111 0.47592 -0.09860
Si Si4 0.24689 0.39231 0.13095
O O_44_1 0.25847 0.39588 0.25000
O O_44_2 0.18120 0.36239 0.11115
O O_45_1 0.27027 0.44916 0.08560
Si Si5 0.29694 0.49392 0.00180
O O_55_1 0.25777 0.51554 -0.02902
O O_56_1 0.34932 0.54006 0.05292
Si Si6 0.33595 0.56444 0.14865
O O_66_1 0.34860 0.54379 0.25000
O O_66_2 0.37161 0.62839 0.14192
O O_66_3 0.27384 0.54768 0.14994

_iza_sc_Energy_eV_TO2 = 0.912394

_iza_sc_FrameworkDensity = 14.523625

_iza_sc_avgTD10 = 595.833

loop_
_iza_sc_CoordinationSequence
1 4 8 15 28 42 54 72 98 125 155 190 228 276 332 385 
1 4 8 16 28 42 59 79 103 129 158 192 232 277 320 370 
1 4 9 17 27 38 54 74 96 123 151 179 216 267 326 381 
1 4 9 16 27 43 60 78 100 126 157 193 231 269 313 368 
1 4 9 17 28 40 54 73 96 120 150 189 231 276 326 381 
1 4 9 16 26 40 55 68 82 103 135 178 227 275 320 367

loop_
_iza_sc_VertexSymbols
4.4.4.10_{3}.4_{2}.8_{2}
4.4_{2}.4.8_{2}.4.8_{2}
4.8_{3}.4_{2}.8.8.8_{2}
4.4.4.8_{4}.6.18
4.4.4.8.6.8
4.4.4.8.6.6

#MMJT_TO_anneal_parms 59 28.880443236 13.726161718 0.430793310 0.463576808 0.000027984 0.381553899 0.333857481 0.000000169 0.456693644 0.350682255 0.136122635 0.246892488 0.392307376 0.130954888 0.296940153 0.493919603 0.001804374 0.335953172 0.564442889 0.148649110 0.400215537 0.513940496 0.066703847 0.430153269 0.402235686 -0.069628703 0.406812424 0.489002278 -0.078461779 0.318241573 0.395988410 0.325125173 0.110147038 0.372517689 0.282734522 -0.069011485 0.465586915 0.360393351 0.311114424 0.475918157 -0.098598419 0.258473085 0.395883988 0.362390833 0.111145106 0.270270926 0.449160162 0.085599022 0.515539383 -0.029017458 0.349316108 0.540057818 0.052921810 0.348599557 0.543786503 0.628385447 0.141916582 0.547682572 0.149936353 0.912393639
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 0 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5