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194_6_106283357 Dupes Run TOTOPOL

Structure Data

Name

194_6_106283357

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

14.855

UC volume (Å³)

9693.549

avg. TD₁₀

464

Lattice Parameters

28.502

13.778

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 17 27 42 56 72 94 118 142 163 184 213 251
VS T1	4.16_{6}.4_{2}.6.4_{2}.8
CS T2	1 4 9 17 29 43 55 65 77 91 104 122 159 217 280 334
VS T2	4.4.4.8.6.6
CS T3	1 4 10 19 27 36 51 65 74 86 108 139 170 204 255 314
VS T3	4.6.4.6.8.16_{9}
CS T4	1 4 8 14 25 36 43 55 74 93 111 133 165 202 237 277
VS T4	4.16_{6}.4_{2}.6.4_{2}.6
CS T5	1 4 6 11 19 28 39 51 73 98 115 135 162 186 212 245
VS T5	4.4_{2}.4.4_{2}.4.4_{2}
CS T6	1 4 7 10 16 23 33 53 78 100 120 140 160 180 200 224
VS T6	4.4_{2}.4.24_{32}.4_{2}.8

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_106283357_bgbmin.cif
# energy = 0.767960
#FD = 14.86 T-atoms/1000 Angstroms^3

_cell_length_a           28.5024
_cell_length_b           28.5024
_cell_length_c           13.7781
_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 0.48124 0.41692 0.00000
O O_11_1 0.45436 0.45436 0.00000
O O_11_2 0.54761 0.45239 -0.00929
O O_12_1 0.35987 0.45546 -0.04945
O O_13_1 0.38438 0.44948 0.10276
Si Si2 0.33076 0.39536 0.00001
O O_22_1 0.36463 0.36463 0.00000
O O_23_1 0.34832 0.37967 -0.10315
O O_24_1 0.26889 0.36564 -0.04586
Si Si3 0.34728 0.38173 0.13231
O O_33_1 0.34496 0.38114 0.25000
O O_34_1 0.28106 0.34515 0.09650
Si Si4 0.30803 0.24551 0.00001
O O_44_1 0.27334 0.27334 0.00000
O O_45_1 0.18738 0.27243 0.05338
Si Si5 0.16696 0.22798 0.14451
O O_55_1 0.19701 0.25194 0.25000
O O_55_2 0.10598 0.21197 0.15676
O O_56_1 0.16199 0.16852 0.12159
Si Si6 0.10693 0.10677 0.11217
O O_66_1 0.09518 0.09518 0.00000
O O_66_2 0.05181 0.10362 0.15572
O O_66_3 0.11660 0.05830 0.15382

_iza_sc_Energy_eV_TO2 = 0.767960

_iza_sc_FrameworkDensity = 14.855308

_iza_sc_avgTD10 = 463.500

loop_
_iza_sc_CoordinationSequence
1 4 7 10 16 23 33 53 78 100 120 140 160 180 200 224 
1 4 6 11 19 28 39 51 73 98 115 135 162 186 212 245 
1 4 8 12 17 27 42 56 72 94 118 142 163 184 213 251 
1 4 8 14 25 36 43 55 74 93 111 133 165 202 237 277 
1 4 10 19 27 36 51 65 74 86 108 139 170 204 255 314 
1 4 9 17 29 43 55 65 77 91 104 122 159 217 280 334

loop_
_iza_sc_VertexSymbols
4.4_{2}.4.24_{32}.4_{2}.8
4.4_{2}.4.4_{2}.4.4_{2}
4.16_{6}.4_{2}.6.4_{2}.8
4.16_{6}.4_{2}.6.4_{2}.6
4.6.4.6.8.16_{9}
4.4.4.8.6.6

#MMJT_TO_anneal_parms 57 28.502358806 13.778076330 0.481242326 0.416918263 0.000000260 0.330757055 0.395358814 0.000011232 0.347278923 0.381731806 0.132313967 0.308034541 0.245505490 0.000010274 0.166960643 0.227984850 0.144510570 0.106927269 0.106765851 0.112165674 0.454360006 0.452389742 -0.009286365 0.359873720 0.455460398 -0.049448645 0.384379968 0.449475143 0.102760181 0.364627524 0.348324223 0.379669156 -0.103150365 0.268894164 0.365637500 -0.045863838 0.344964869 0.381143214 0.281063209 0.345149908 0.096497689 0.273342365 0.187377522 0.272433081 0.053379880 0.197010855 0.251936030 0.211966540 0.156755842 0.161992723 0.168519077 0.121591115 0.095182663 0.103616561 0.155723753 0.058297551 0.153821036 0.767959781
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 7 2
# 1 7 3
# 2 26 2
# 2 7 3
# 3 7 3
# 3 7 4
# 4 26 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5