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191L_5_159037

Structure Data

Name

191L_5_159037

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

3.354

UC volume (Å³)

21467.969

avg. TD₁₀

154

Lattice Parameters

61.380

6.580

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 10 12 15 17 20 24 28 26 25 24 24 24 24
VS T1	3.0.4.10_{2}.4.10_{2}
CS T2	1 4 5 7 12 16 16 22 23 21 20 26 20 26 22 26
VS T2	3.3.4.4.4.10_{2}
CS T3	1 4 7 6 14 18 18 26 16 20 22 18 24 20 24 24
VS T3	3.4.4.10_{2}.4.10_{2}
CS T4	1 4 7 12 14 22 18 20 16 22 18 20 22 18 24 18
VS T4	3.10_{2}.3.10_{2}.4.6_{2}
CS T5	1 4 8 13 17 17 18 19 18 19 19 20 21 21 22 21
VS T5	3.4.6_{2}.10_{2}.6_{2}.10_{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 1.021

data_191L_5_159037_1D_bgbmin.cif
# energy = 0.595805
#FD = 3.35 T-atoms/1000 Angstroms^3

_cell_length_a           61.3805
_cell_length_b           61.3805
_cell_length_c           6.5796
_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 0.55653 0.15569 0.27448
O O_11_1 0.56161 0.16280 0.50000
O O_11_2 0.57186 0.14371 0.18856
O O_12_1 0.52789 0.13245 0.30259
O O_14_1 0.56988 0.18470 0.20075
Si Si2 0.52990 0.11656 0.50000
O O_22_1 0.55850 0.11701 0.50000
O O_23_1 0.50489 0.08664 0.50000
Si Si3 0.50690 0.06070 0.50000
O O_33_1 0.53562 0.07123 0.50000
O O_35_1 0.49898 0.04302 0.30028
Si Si4 0.60093 0.20186 0.23384
O O_44_1 0.60927 0.21854 0.00000
O O_44_2 0.60615 0.21231 0.50000
Si Si5 0.51430 0.02861 0.23392
O O_55_1 0.50000 0.00000 0.30983
O O_55_2 0.51355 0.02710 0.00000

_iza_sc_Energy_eV_TO2 = 0.595805

_iza_sc_FrameworkDensity = 3.353827

_iza_sc_avgTD10 = 153.000

loop_
_iza_sc_CoordinationSequence
1 4 5 7 12 16 16 22 23 21 20 26 20 26 22 26 
1 4 7 6 14 18 18 26 16 20 22 18 24 20 24 24 
1 4 7 12 14 22 18 20 16 22 18 20 22 18 24 18 
1 4 8 10 12 15 17 20 24 28 26 25 24 24 24 24 
1 4 8 13 17 17 18 19 18 19 19 20 21 21 22 21

loop_
_iza_sc_VertexSymbols
3.3.4.4.4.10_{2}
3.4.4.10_{2}.4.10_{2}
3.10_{2}.3.10_{2}.4.6_{2}
3.0.4.10_{2}.4.10_{2}
3.4.6_{2}.10_{2}.6_{2}.10_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.556534 0.155692 0.274475
EDGE 1 0.556534 0.155692 0.725525
EDGE 1 0.599158 0.155692 0.274475
EDGE 1 0.529903 0.116556 0.500000
EDGE 1 0.600932 0.201863 0.233838
ATOM 2 4 0.529903 0.116556 0.500000
EDGE 2 0.586653 0.116556 0.500000
EDGE 2 0.506901 0.060699 0.500000
EDGE 2 0.556534 0.155692 0.274475
EDGE 2 0.556534 0.155692 0.725525
ATOM 3 4 0.506901 0.060699 0.500000
EDGE 3 0.553798 0.060699 0.500000
EDGE 3 0.514304 0.028609 0.233920
EDGE 3 0.529903 0.116556 0.500000
EDGE 3 0.514304 0.028609 0.766080
ATOM 4 4 0.600932 0.201863 0.233838
EDGE 4 0.600932 0.201863 -0.233838
EDGE 4 0.600932 0.201863 0.766162
EDGE 4 0.556534 0.155692 0.274475
EDGE 4 0.599158 0.155692 0.274475
ATOM 5 4 0.514304 0.028609 0.233920
EDGE 5 0.485696 -0.028609 0.233920
EDGE 5 0.514304 0.028609 -0.233920
EDGE 5 0.506901 0.060699 0.500000
EDGE 5 0.553798 0.060699 0.500000

#MMJT_TO_anneal_parms 34 61.380478011 6.579617362 0.556533511 0.155691551 0.274475416 0.529903064 0.116555800 0.506900803 0.060698690 0.201863040 0.233838228 0.028608527 0.233920253 0.561612202 0.162803946 0.143714847 0.188557860 0.527894528 0.132451212 0.302589834 0.569875832 0.184702811 0.200747687 0.117009920 0.504888883 0.086639483 0.071234058 0.498981546 0.043023387 0.300281668 0.218542843 0.212306513 0.309833541 0.027100942 0.595804598
# Graph Descriptor
# 191
# 5
# 0 15 15 18 18 
# 12
# 0 34 0
# 0 46 0
# 0 0 1
# 0 0 3
# 1 22 1
# 1 0 2
# 2 22 2
# 2 0 4
# 3 21 3
# 3 22 3
# 4 6 4
# 4 21 4

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_5_159037_1D_Tmin
  GROUP P6/mmm
  CELL 61.3805 61.3805 6.5796 90.0000 90.0000 120.0000

ATOM 1 4 0.556534 0.155692 0.274475
  EDGE 1 0.556534 0.155692 0.725525
  EDGE 1 0.599158 0.155692 0.274475
  EDGE 1 0.529903 0.116556 0.500000
  EDGE 1 0.600932 0.201863 0.233838

ATOM 2 4 0.529903 0.116556 0.500000
  EDGE 2 0.586653 0.116556 0.500000
  EDGE 2 0.506901 0.060699 0.500000
  EDGE 2 0.556534 0.155692 0.274475
  EDGE 2 0.556534 0.155692 0.725525

ATOM 3 4 0.506901 0.060699 0.500000
  EDGE 3 0.553798 0.060699 0.500000
  EDGE 3 0.514304 0.028609 0.233920
  EDGE 3 0.529903 0.116556 0.500000
  EDGE 3 0.514304 0.028609 0.766080

ATOM 4 4 0.600932 0.201863 0.233838
  EDGE 4 0.600932 0.201863 -0.233838
  EDGE 4 0.600932 0.201863 0.766162
  EDGE 4 0.556534 0.155692 0.274475
  EDGE 4 0.599158 0.155692 0.274475

ATOM 5 4 0.514304 0.028609 0.233920
  EDGE 5 0.485696 -0.028609 0.233920
  EDGE 5 0.514304 0.028609 -0.233920
  EDGE 5 0.506901 0.060699 0.500000
  EDGE 5 0.553798 0.060699 0.500000

END
# Coordination sequences
# 1: 1 4 5 7 12 16 16 22 23 21 20 26 20 26 22 26 
# 2: 1 4 7 6 14 18 18 26 16 20 22 18 24 20 24 24 
# 3: 1 4 7 12 14 22 18 20 16 22 18 20 22 18 24 18 
# 4: 1 4 8 10 12 15 17 20 24 28 26 25 24 24 24 24 
# 5: 1 4 8 13 17 17 18 19 18 19 19 20 21 21 22 21 
# Vertex symbols
# 1: 3.3.4.4.4.10_{2}
# 2: 3.4.4.10_{2}.4.10_{2}
# 3: 3.10_{2}.3.10_{2}.4.6_{2}
# 4: 3.0.4.10_{2}.4.10_{2}
# 5: 3.4.6_{2}.10_{2}.6_{2}.10_{2}