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CIF file

# This CIF file was created by TO_anneal version 1.009

data_92_2_6914_bgbmin.cif
# energy = 0.136522
#FD = 28.70 T-atoms/1000 Angstroms^3

_cell_length_a           5.1203
_cell_length_b           5.1203
_cell_length_c           21.2653
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 21 2'
_symmetry_Int_Tables_number 92

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.67191 0.20975 0.05033
O O_12_1 0.75616 0.50800 0.06323
O O_12_2 0.90999 0.99996 0.06287
O O_12_3 0.43054 0.15184 0.09966
O O_12_4 0.20856 0.59417 0.02399
Si Si2 0.00000 0.69671 0.07570

_iza_sc_Energy_eV_TO2 = 0.136522

_iza_sc_FrameworkDensity = 28.698545

_iza_sc_avgTD10 = 918.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540 
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{6}.10_{12}
4.4.4.10_{20}.10_{6}.10_{12}

#MMJT_TO_anneal_parms 20 5.120282947 21.265332405 0.671912165 0.209749828 0.050329573 0.000000443 0.696714846 0.075702398 0.756155542 0.507999404 0.063227952 0.909990824 0.999958175 0.062872262 0.430542984 0.151841648 0.099655512 0.208564678 0.594166898 0.023986664 0.136522048
# Graph Descriptor
# 92
# 2
# 0 0 
# 4
# 0 3 1
# 0 5 1
# 0 10 1
# 0 13 1

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92_2_6914 Dupes Run TOTOPOL

CIF file