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194_6_100442230 Dupes Run TOTOPOL

Structure Data

Name

194_6_100442230

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

14.216

UC volume (Å³)

10129.663

avg. TD₁₀

417

Lattice Parameters

28.038

14.879

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 10 18 26 34 48 69 89 107 130 159 178 200 250
VS T1	4.4_{2}.4.4_{2}.4.4_{2}
CS T2	1 4 8 12 17 26 38 50 68 93 115 130 148 183 224 255
VS T2	4.16_{30}.4_{2}.8.4_{2}.12
CS T3	1 4 9 14 19 28 40 53 66 83 108 136 174 225 275 318
VS T3	4.4.4.12.6_{2}.16_{10}
CS T4	1 4 7 10 16 24 35 53 74 91 109 135 158 168 180 219
VS T4	4.4_{2}.4.24_{32}.4_{2}.8
CS T5	1 4 7 12 21 28 35 50 69 85 103 132 167 195 230 289
VS T5	4.4_{2}.4.16_{30}.4_{2}.12
CS T6	1 4 8 12 16 22 34 52 69 79 90 118 165 220 277 333
VS T6	4.4.4.6.4.6_{2}

Topological Spheres data

D_i	D_f	D_sf
11.22	8.89	4.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100442230_bgbmin.cif
# energy = 0.201639
#FD = 14.22 T-atoms/1000 Angstroms^3

_cell_length_a           28.0377
_cell_length_b           28.0377
_cell_length_c           14.8792
_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 0.48031 0.41458 0.00733
O O_11_1 0.45602 0.45602 0.00000
O O_11_2 0.54798 0.45202 0.00873
O O_12_1 0.45412 0.36948 0.09412
O O_13_1 0.45578 0.37947 -0.08486
Si Si2 0.39515 0.32617 0.14841
O O_22_1 0.40790 0.31142 0.25000
O O_23_1 0.36498 0.36231 0.16435
O O_24_1 0.35450 0.26864 0.08948
Si Si3 0.34881 0.38846 0.08573
O O_33_1 0.36760 0.36760 0.00000
O O_34_1 0.28412 0.36319 0.08468
Si Si4 0.25420 0.31946 0.00646
O O_44_1 0.27925 0.27925 0.00000
O O_45_1 0.18966 0.27911 0.04311
Si Si5 0.15258 0.21006 0.04487
O O_55_1 0.18920 0.18920 0.00000
O O_55_2 0.09654 0.19308 -0.00995
O O_56_1 0.13710 0.17166 0.13766
Si Si6 0.10117 0.10244 0.10919
O O_66_1 0.09598 0.09598 0.00000
O O_66_2 0.03917 0.07834 0.14737
O O_66_3 0.12453 0.06227 0.14764

_iza_sc_Energy_eV_TO2 = 0.201639

_iza_sc_FrameworkDensity = 14.215630

_iza_sc_avgTD10 = 415.833

loop_
_iza_sc_CoordinationSequence
1 4 7 10 16 24 35 53 74 91 109 135 158 168 180 219 
1 4 8 12 17 26 38 50 68 93 115 130 148 183 224 255 
1 4 6 10 18 26 34 48 69 89 107 130 159 178 200 250 
1 4 7 12 21 28 35 50 69 85 103 132 167 195 230 289 
1 4 9 14 19 28 40 53 66 83 108 136 174 225 275 318 
1 4 8 12 16 22 34 52 69 79 90 118 165 220 277 333

loop_
_iza_sc_VertexSymbols
4.4_{2}.4.24_{32}.4_{2}.8
4.16_{30}.4_{2}.8.4_{2}.12
4.4_{2}.4.4_{2}.4.4_{2}
4.4_{2}.4.16_{30}.4_{2}.12
4.4.4.12.6_{2}.16_{10}
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 56 28.037734008 14.879211900 0.480314400 0.414577298 0.007334860 0.395152396 0.326168175 0.148407058 0.348805345 0.388464610 0.085727028 0.254198957 0.319457008 0.006458639 0.152577161 0.210057513 0.044866840 0.101166473 0.102444760 0.109186451 0.456024643 0.452020962 0.008732537 0.454115156 0.369481434 0.094122194 0.455781314 0.379465281 -0.084855892 0.407896675 0.311416078 0.364980476 0.362308532 0.164348885 0.354495015 0.268639830 0.089475466 0.367604341 0.284116034 0.363193947 0.084683139 0.279249652 0.189659386 0.279105882 0.043112770 0.189195443 0.193076763 -0.009948399 0.137104485 0.171663940 0.137657888 0.095976834 0.078343061 0.147373709 0.062266522 0.147643457 0.201639464
# 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 0 2
# 1 7 3
# 2 7 2
# 2 0 3
# 3 7 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5