Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_16037_bgbmin.cif
# energy = 0.828982
#FD = 30.74 T-atoms/1000 Angstroms^3

_cell_length_a           5.5324
_cell_length_b           5.8809
_cell_length_c           9.7394
_cell_angle_alpha        90.0000
_cell_angle_beta         124.7853
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18560 0.14724 0.18563
O O_11_1 0.00000 0.26222 0.25000
O O_11_2 0.50000 0.26269 0.25000
O O_11_3 0.00000 1.00000 0.50000
O O_12_1 0.34790 0.00000 0.34591
Si Si2 0.34904 0.71062 0.34849
O O_22_1 0.00000 0.67805 0.25000
O O_22_2 0.50000 0.67740 0.25000
O O_22_3 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.828982

_iza_sc_FrameworkDensity = 30.739966

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 17 5.532400058 5.880897900 9.739351980 2.177914930 0.185598976 0.147243890 0.185626671 0.349038176 0.710624797 0.348489739 0.262216705 0.262693213 0.347902809 0.000002165 0.345911053 0.678050326 0.677397635 0.828981530
# Graph Descriptor
# 13
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 9 0
# 0 2 1
# 1 3 1
# 1 6 1
# 1 18 1

Viewer

13_2_16037 Dupes Run TOTOPOL

CIF file