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194_6_110300222 Dupes Run TOTOPOL

Structure Data

Name

194_6_110300222

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

23.514

UC volume (Å³)

6124.023

avg. TD₁₀

973

Lattice Parameters

16.087

27.326

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 61 86 117 158 208 258 315 388 470 557 647
VS T1	4.6.6.8_{2}.6_{2}.8_{2}
CS T2	1 4 8 12 19 35 62 98 140 186 234 280 326 383 466 575
VS T2	4.4.4.4.6.12
CS T3	1 4 10 21 39 66 101 141 189 247 308 367 431 514 617 723
VS T3	4.6_{2}.4.8_{2}.6.6
CS T4	1 4 9 17 29 47 74 109 150 194 238 285 340 409 491 582
VS T4	4.4.4.6.6.12
CS T5	1 4 11 23 38 61 96 136 177 222 277 352 441 520 589 673
VS T5	4.6_{2}.6.6.6.8_{2}
CS T6	1 4 9 17 31 54 86 126 173 227 289 357 431 513 602 694
VS T6	4.4.4.6_{2}.6.12_{2}

Topological Spheres data

D_i	D_f	D_sf
8.25	2.87	1.88

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110300222_bgbmin.cif
# energy = 0.267342
#FD = 23.51 T-atoms/1000 Angstroms^3

_cell_length_a           16.0866
_cell_length_b           16.0866
_cell_length_c           27.3261
_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 0.19996 0.20011 0.06093
O O_11_1 0.19512 0.19512 0.00000
O O_11_2 0.09915 0.19829 0.07811
O O_11_3 0.19773 0.09887 0.07808
O O_12_1 0.30440 0.30438 0.08682
Si Si2 0.37324 0.43379 0.09328
O O_22_1 0.49356 0.50644 0.08465
O O_23_1 0.35586 0.45605 0.14883
O O_24_1 0.32689 0.47207 0.05207
Si Si3 0.33674 0.49400 0.19919
O O_33_1 0.36734 0.46266 0.25000
O O_33_2 0.39020 0.60980 0.19689
O O_33_3 0.22395 0.44791 0.20116
Si Si4 0.41514 0.29929 0.00041
O O_44_1 0.34816 0.34816 0.00000
O O_44_2 0.36282 0.18141 0.00804
O O_45_1 0.48154 0.35350 0.04581
Si Si5 0.49907 0.33578 0.10148
O O_55_1 0.61321 0.38679 0.10727
O O_55_2 0.44719 0.22359 0.10528
O O_56_1 0.45705 0.36792 0.14842
Si Si6 0.48940 0.33808 0.20010
O O_66_1 0.45172 0.36352 0.25000
O O_66_2 0.60554 0.39446 0.20214
O O_66_3 0.44828 0.22414 0.20051

_iza_sc_Energy_eV_TO2 = 0.267342

_iza_sc_FrameworkDensity = 23.514032

_iza_sc_avgTD10 = 971.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 66 101 141 189 247 308 367 431 514 617 723 
1 4 11 23 38 61 96 136 177 222 277 352 441 520 589 673 
1 4 9 17 31 54 86 126 173 227 289 357 431 513 602 694 
1 4 11 24 41 61 86 117 158 208 258 315 388 470 557 647 
1 4 9 17 29 47 74 109 150 194 238 285 340 409 491 582 
1 4 8 12 19 35 62 98 140 186 234 280 326 383 466 575

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.6.6
4.6_{2}.6.6.6.8_{2}
4.4.4.6_{2}.6.12_{2}
4.6.6.8_{2}.6_{2}.8_{2}
4.4.4.6.6.12
4.4.4.4.6.12

#MMJT_TO_anneal_parms 61 16.086572998 27.326102597 0.199963658 0.200113438 0.060932776 0.373244791 0.433787198 0.093280123 0.336742902 0.493997139 0.199189272 0.415136920 0.299292160 0.000407125 0.499071229 0.335780862 0.101475641 0.489404014 0.338082093 0.200099464 0.195122791 0.198294798 0.078109332 0.098866306 0.078080169 0.304398367 0.304381152 0.086823775 0.506441434 0.084648035 0.355861683 0.456048711 0.148831950 0.326886049 0.472067032 0.052066230 0.367338589 0.462664324 0.609798761 0.196894099 0.447905804 0.201155945 0.348160293 0.181412378 0.008035402 0.481535257 0.353501368 0.045806075 0.386791805 0.107272495 0.223593374 0.105281645 0.457051290 0.367915552 0.148424640 0.451723007 0.363523646 0.394461426 0.202143328 0.224139276 0.200506551 0.267341610
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 34 2
# 2 35 2
# 3 7 3
# 3 37 3
# 3 0 4
# 4 34 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5