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191L_6_1957750

Structure Data

Name

191L_6_1957750

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

11.061

UC volume (Å³)

9764.162

avg. TD₁₀

Lattice Parameters

24.503

18.778

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 10 13 8 9 11 12 12 11 9 8 9 11 12
VS T1	3.8.4.5.4.5
CS T2	1 4 9 12 10 8 10 12 12 12 10 8 8 10 12 12
VS T2	4.5.4.6.4.6
CS T3	1 4 9 11 11 11 10 10 10 10 10 11 11 10 10 10
VS T3	4.4.4.0.5.6
CS T4	1 4 8 11 12 12 11 9 8 9 11 12 12 11 9 8
VS T4	4.4.4.5.4.0
CS T5	1 4 8 11 12 9 10 11 12 11 10 9 9 10 11 12
VS T5	3.6.4.4.5.5
CS T6	1 4 8 12 11 9 10 10 11 11 10 10 10 10 10 11
VS T6	4.4.4.4.5_{2}.8_{3}

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 1.021

data_191L_6_1957750_1D_bgbmin.cif
# energy = 0.999406
#FD = 11.06 T-atoms/1000 Angstroms^3

_cell_length_a           24.5034
_cell_length_b           24.5034
_cell_length_c           18.7781
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47085 0.07443 0.07952
O O_11_1 0.46523 0.09732 0.00000
O O_11_2 0.53813 0.07627 0.08395
O O_11_3 0.41346 0.00000 0.08941
O O_12_1 0.47264 0.12873 0.14082
Si Si2 0.49529 0.11959 0.22078
O O_22_1 0.56962 0.13925 0.22755
O O_23_1 0.46051 0.11995 0.29636
O O_25_1 0.45744 0.05301 0.21483
Si Si3 0.44618 0.07473 0.37229
O O_33_1 0.43203 0.00000 0.37255
O O_34_1 0.49712 0.11358 0.42747
O O_36_1 0.39113 0.06966 0.41880
Si Si4 0.47784 0.07270 0.50000
O O_44_1 0.41615 0.00000 0.50000
O O_44_2 0.52865 0.05731 0.50000
Si Si5 0.42695 0.00000 0.27252
O O_55_1 0.50000 0.00000 0.28653
O O_56_1 0.34419 0.00000 0.32170
Si Si6 0.33059 0.00000 0.42221
O O_66_1 0.28866 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.999406

_iza_sc_FrameworkDensity = 11.060883

_iza_sc_avgTD10 = 97.778

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 11 9 8 9 11 12 12 11 9 8 
1 4 9 11 11 11 10 10 10 10 10 11 11 10 10 10 
1 4 8 11 12 9 10 11 12 11 10 9 9 10 11 12 
1 4 9 12 10 8 10 12 12 12 10 8 8 10 12 12 
1 4 8 12 11 9 10 10 11 11 10 10 10 10 10 11 
1 4 8 10 13 8 9 11 12 12 11 9 8 9 11 12

loop_
_iza_sc_VertexSymbols
4.4.4.5.4.0
4.4.4.0.5.6
3.6.4.4.5.5
4.5.4.6.4.6
4.4.4.4.5_{2}.8_{3}
3.8.4.5.4.5

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.470851 0.074429 0.079520
EDGE 1 0.470851 0.074429 -0.079520
EDGE 1 0.603578 0.074429 0.079520
EDGE 1 0.396422 -0.074429 0.079520
EDGE 1 0.495290 0.119586 0.220783
ATOM 2 4 0.495290 0.119586 0.220783
EDGE 2 0.624296 0.119586 0.220783
EDGE 2 0.446178 0.074733 0.372288
EDGE 2 0.426946 0.000000 0.272522
EDGE 2 0.470851 0.074429 0.079520
ATOM 3 4 0.446178 0.074733 0.372288
EDGE 3 0.371446 -0.074733 0.372288
EDGE 3 0.477845 0.072696 0.500000
EDGE 3 0.330592 0.000000 0.422213
EDGE 3 0.495290 0.119586 0.220783
ATOM 4 4 0.477845 0.072696 0.500000
EDGE 4 0.405149 -0.072696 0.500000
EDGE 4 0.594851 0.072696 0.500000
EDGE 4 0.446178 0.074733 0.372288
EDGE 4 0.446178 0.074733 0.627712
ATOM 5 4 0.426946 0.000000 0.272522
EDGE 5 0.573054 0.000000 0.272522
EDGE 5 0.330592 0.000000 0.422213
EDGE 5 0.495290 0.119586 0.220783
EDGE 5 0.375704 -0.119586 0.220783
ATOM 6 4 0.330592 0.000000 0.422213
EDGE 6 0.330592 0.000000 0.577787
EDGE 6 0.446178 0.074733 0.372288
EDGE 6 0.426946 0.000000 0.272522
EDGE 6 0.371446 -0.074733 0.372288

#MMJT_TO_anneal_parms 48 24.503399929 18.778055978 0.470850827 0.074428729 0.079520247 0.495289756 0.119585501 0.220783243 0.446178432 0.074732871 0.372288043 0.477844923 0.072696173 0.426946213 0.272522420 0.330592369 0.422213036 0.465228423 0.097318184 0.076265808 0.083954007 0.413455332 0.089411681 0.472643261 0.128731351 0.140821318 0.139249637 0.227548834 0.460505122 0.119951690 0.296356109 0.457442062 0.053007226 0.214830321 0.432032441 0.372548641 0.497116762 0.113577079 0.427467315 0.391128658 0.069656594 0.418799528 0.416150077 0.057306750 0.286531061 0.344190151 0.321699809 0.288662310 0.999405804
# Graph Descriptor
# 191
# 6
# 0 0 0 15 20 20 
# 15
# 0 33 0
# 0 46 0
# 0 49 0
# 0 0 1
# 1 46 1
# 1 0 2
# 1 0 4
# 2 49 2
# 2 0 3
# 2 0 5
# 3 12 3
# 3 22 3
# 4 6 4
# 4 0 5
# 5 12 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_1957750_1D_Tmin
  GROUP P6/mmm
  CELL 24.5034 24.5034 18.7781 90.0000 90.0000 120.0000

ATOM 1 4 0.470851 0.074429 0.079520
  EDGE 1 0.470851 0.074429 -0.079520
  EDGE 1 0.603578 0.074429 0.079520
  EDGE 1 0.396422 -0.074429 0.079520
  EDGE 1 0.495290 0.119586 0.220783

ATOM 2 4 0.495290 0.119586 0.220783
  EDGE 2 0.624296 0.119586 0.220783
  EDGE 2 0.446178 0.074733 0.372288
  EDGE 2 0.426946 0.000000 0.272522
  EDGE 2 0.470851 0.074429 0.079520

ATOM 3 4 0.446178 0.074733 0.372288
  EDGE 3 0.371446 -0.074733 0.372288
  EDGE 3 0.477845 0.072696 0.500000
  EDGE 3 0.330592 0.000000 0.422213
  EDGE 3 0.495290 0.119586 0.220783

ATOM 4 4 0.477845 0.072696 0.500000
  EDGE 4 0.405149 -0.072696 0.500000
  EDGE 4 0.594851 0.072696 0.500000
  EDGE 4 0.446178 0.074733 0.372288
  EDGE 4 0.446178 0.074733 0.627712

ATOM 5 4 0.426946 0.000000 0.272522
  EDGE 5 0.573054 0.000000 0.272522
  EDGE 5 0.330592 0.000000 0.422213
  EDGE 5 0.495290 0.119586 0.220783
  EDGE 5 0.375704 -0.119586 0.220783

ATOM 6 4 0.330592 0.000000 0.422213
  EDGE 6 0.330592 0.000000 0.577787
  EDGE 6 0.446178 0.074733 0.372288
  EDGE 6 0.426946 0.000000 0.272522
  EDGE 6 0.371446 -0.074733 0.372288

END
# Coordination sequences
# 1: 1 4 8 11 12 12 11 9 8 9 11 12 12 11 9 8 
# 2: 1 4 9 11 11 11 10 10 10 10 10 11 11 10 10 10 
# 3: 1 4 8 11 12 9 10 11 12 11 10 9 9 10 11 12 
# 4: 1 4 9 12 10 8 10 12 12 12 10 8 8 10 12 12 
# 5: 1 4 8 12 11 9 10 10 11 11 10 10 10 10 10 11 
# 6: 1 4 8 10 13 8 9 11 12 12 11 9 8 9 11 12 
# Vertex symbols
# 1: 4.4.4.5.4.0
# 2: 4.4.4.0.5.6
# 3: 3.6.4.4.5.5
# 4: 4.5.4.6.4.6
# 5: 4.4.4.4.5_{2}.8_{3}
# 6: 3.8.4.5.4.5