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191L_6_1885103

Structure Data

Name

191L_6_1885103

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

14.790

UC volume (Å³)

7302.068

avg. TD₁₀

201

Lattice Parameters

26.705

11.823

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 15 18 12 14 22 30 32 24 22 30 32 24 22
VS T1	3.6.5.6.5.6
CS T2	1 4 9 16 23 28 30 31 28 23 26 31 28 23 26 31
VS T2	4.4.4.7.6.8
CS T3	1 4 9 12 18 14 16 21 29 31 25 23 29 31 25 23
VS T3	4.5.4.8_{2}.4.8_{2}
CS T4	1 4 9 17 26 31 28 23 26 31 28 23 26 31 28 23
VS T4	4.4.4.7.6.0
CS T5	1 4 7 12 16 12 12 14 23 33 29 21 25 33 29 21
VS T5	3.4.4.8_{2}.4.8_{2}
CS T6	1 4 8 14 20 18 20 26 31 28 23 26 31 28 23 26
VS T6	3.7.4.5.4.6

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_1885103_1D_bgbmin.cif
# energy = 0.999306
#FD = 14.79 T-atoms/1000 Angstroms^3

_cell_length_a           26.7053
_cell_length_b           26.7053
_cell_length_c           11.8228
_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 0.54406 0.21630 0.11974
O O_11_1 0.50941 0.18992 0.00000
O O_11_2 0.60400 0.20799 0.11275
O O_11_3 0.57015 0.28508 0.10884
O O_12_1 0.49296 0.19706 0.23965
Si Si2 0.43035 0.16705 0.34886
O O_22_1 0.42862 0.16926 0.50000
O O_22_2 0.39125 0.19562 0.30999
O O_23_1 0.39831 0.09776 0.31918
Si Si3 0.44868 0.08947 0.38134
O O_33_1 0.42671 0.05540 0.50000
O O_34_1 0.49918 0.15065 0.40982
O O_35_1 0.48626 0.07009 0.30497
Si Si4 0.53778 0.19861 0.50000
O O_44_1 0.59028 0.18055 0.50000
O O_44_2 0.53758 0.26879 0.50000
Si Si5 0.55160 0.10319 0.35835
O O_55_1 0.54012 0.08024 0.50000
O O_56_1 0.59168 0.18337 0.30632
Si Si6 0.63078 0.26156 0.36111
O O_66_1 0.60275 0.30137 0.31794
O O_66_2 0.63777 0.27555 0.50000

_iza_sc_Energy_eV_TO2 = 0.999306

_iza_sc_FrameworkDensity = 14.790373

_iza_sc_avgTD10 = 199.667

loop_
_iza_sc_CoordinationSequence
1 4 9 17 26 31 28 23 26 31 28 23 26 31 28 23 
1 4 9 16 23 28 30 31 28 23 26 31 28 23 26 31 
1 4 8 14 20 18 20 26 31 28 23 26 31 28 23 26 
1 4 10 15 18 12 14 22 30 32 24 22 30 32 24 22 
1 4 9 12 18 14 16 21 29 31 25 23 29 31 25 23 
1 4 7 12 16 12 12 14 23 33 29 21 25 33 29 21

loop_
_iza_sc_VertexSymbols
4.4.4.7.6.0
4.4.4.7.6.8
3.7.4.5.4.6
3.6.5.6.5.6
4.5.4.8_{2}.4.8_{2}
3.4.4.8_{2}.4.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.544065 0.216299 0.119741
EDGE 1 0.544065 0.216299 -0.119741
EDGE 1 0.672234 0.216299 0.119741
EDGE 1 0.544065 0.327766 0.119741
EDGE 1 0.430355 0.167052 0.348856
ATOM 2 4 0.430355 0.167052 0.348856
EDGE 2 0.430355 0.167052 0.651144
EDGE 2 0.430355 0.263302 0.348856
EDGE 2 0.448679 0.089475 0.381339
EDGE 2 0.544065 0.216299 0.119741
ATOM 3 4 0.448679 0.089475 0.381339
EDGE 3 0.448679 0.089475 0.618661
EDGE 3 0.537778 0.198613 0.500000
EDGE 3 0.551595 0.103191 0.358348
EDGE 3 0.430355 0.167052 0.348856
ATOM 4 4 0.537778 0.198613 0.500000
EDGE 4 0.660835 0.198613 0.500000
EDGE 4 0.537778 0.339165 0.500000
EDGE 4 0.448679 0.089475 0.381339
EDGE 4 0.448679 0.089475 0.618661
ATOM 5 4 0.551595 0.103191 0.358348
EDGE 5 0.551595 0.103191 0.641652
EDGE 5 0.630778 0.261555 0.361109
EDGE 5 0.448679 0.089475 0.381339
EDGE 5 0.640796 0.089475 0.381339
ATOM 6 4 0.630778 0.261555 0.361109
EDGE 6 0.738445 0.369222 0.361109
EDGE 6 0.630778 0.261555 0.638891
EDGE 6 0.551595 0.103191 0.358348
EDGE 6 0.630778 0.369222 0.361109

#MMJT_TO_anneal_parms 49 26.705267275 11.822794720 0.544064865 0.216299352 0.119740611 0.430354578 0.167052125 0.348855647 0.448678867 0.089474606 0.381339119 0.537778152 0.198613402 0.103190933 0.358347870 0.261555494 0.361109339 0.509411805 0.189923778 0.207993417 0.112752106 0.285076772 0.108840712 0.492964170 0.197061716 0.239650386 0.428622472 0.169256183 0.195624795 0.309988790 0.398306796 0.097755355 0.319178698 0.426711707 0.055395474 0.499180842 0.150653765 0.409820520 0.486257971 0.070086507 0.304965892 0.180551419 0.268791052 0.080239277 0.183369106 0.306316104 0.301374484 0.317939378 0.275549499 0.999306180
# Graph Descriptor
# 191
# 6
# 0 0 0 15 18 18 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 34 1
# 1 47 1
# 1 0 2
# 2 34 2
# 2 0 3
# 2 0 4
# 3 22 3
# 3 24 3
# 4 22 4
# 4 0 5
# 5 2 5
# 5 22 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_1885103_1D_Tmin
  GROUP P6/mmm
  CELL 26.7053 26.7053 11.8228 90.0000 90.0000 120.0000

ATOM 1 4 0.544065 0.216299 0.119741
  EDGE 1 0.544065 0.216299 -0.119741
  EDGE 1 0.672234 0.216299 0.119741
  EDGE 1 0.544065 0.327766 0.119741
  EDGE 1 0.430355 0.167052 0.348856

ATOM 2 4 0.430355 0.167052 0.348856
  EDGE 2 0.430355 0.167052 0.651144
  EDGE 2 0.430355 0.263302 0.348856
  EDGE 2 0.448679 0.089475 0.381339
  EDGE 2 0.544065 0.216299 0.119741

ATOM 3 4 0.448679 0.089475 0.381339
  EDGE 3 0.448679 0.089475 0.618661
  EDGE 3 0.537778 0.198613 0.500000
  EDGE 3 0.551595 0.103191 0.358348
  EDGE 3 0.430355 0.167052 0.348856

ATOM 4 4 0.537778 0.198613 0.500000
  EDGE 4 0.660835 0.198613 0.500000
  EDGE 4 0.537778 0.339165 0.500000
  EDGE 4 0.448679 0.089475 0.381339
  EDGE 4 0.448679 0.089475 0.618661

ATOM 5 4 0.551595 0.103191 0.358348
  EDGE 5 0.551595 0.103191 0.641652
  EDGE 5 0.630778 0.261555 0.361109
  EDGE 5 0.448679 0.089475 0.381339
  EDGE 5 0.640796 0.089475 0.381339

ATOM 6 4 0.630778 0.261555 0.361109
  EDGE 6 0.738445 0.369222 0.361109
  EDGE 6 0.630778 0.261555 0.638891
  EDGE 6 0.551595 0.103191 0.358348
  EDGE 6 0.630778 0.369222 0.361109

END
# Coordination sequences
# 1: 1 4 9 17 26 31 28 23 26 31 28 23 26 31 28 23 
# 2: 1 4 9 16 23 28 30 31 28 23 26 31 28 23 26 31 
# 3: 1 4 8 14 20 18 20 26 31 28 23 26 31 28 23 26 
# 4: 1 4 10 15 18 12 14 22 30 32 24 22 30 32 24 22 
# 5: 1 4 9 12 18 14 16 21 29 31 25 23 29 31 25 23 
# 6: 1 4 7 12 16 12 12 14 23 33 29 21 25 33 29 21 
# Vertex symbols
# 1: 4.4.4.7.6.0
# 2: 4.4.4.7.6.8
# 3: 3.7.4.5.4.6
# 4: 3.6.5.6.5.6
# 5: 4.5.4.8_{2}.4.8_{2}
# 6: 3.4.4.8_{2}.4.8_{2}