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CIF file

# This CIF file was created by TO_anneal version 1.009

data_62_2_3658_bgbmin.cif
# energy = 0.073935
#FD = 18.57 T-atoms/1000 Angstroms^3

_cell_length_a           5.1295
_cell_length_b           21.6758
_cell_length_c           7.7493
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00055 0.05853 0.12905
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.22384 0.05514 0.27496
O O_12_1 0.03700 0.12392 0.02171
Si Si2 0.00011 0.18679 0.13477
O O_22_1 0.20259 0.18600 0.29534
O O_22_2 0.04516 0.25000 0.02288

_iza_sc_Energy_eV_TO2 = 0.073935

_iza_sc_FrameworkDensity = 18.569958

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 20 5.129490497 21.675777448 7.749258613 0.000552014 0.058531990 0.129046233 0.000113063 0.186790760 0.134772745 0.223835569 0.055135232 0.274959085 0.037000164 0.123922973 0.021712111 0.202585044 0.185995512 0.295340200 0.045159932 0.022881794 0.073934821
# Graph Descriptor
# 62
# 2
# 0 0 
# 5
# 0 9 0
# 0 15 0
# 0 0 1
# 1 15 1
# 1 19 1

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62_2_3658 Dupes Run TOTOPOL

CIF file