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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_1827_bgbmin.cif
# energy = 0.002099
#FD = 21.18 T-atoms/1000 Angstroms^3

_cell_length_a           5.0622
_cell_length_b           7.8065
_cell_length_c           9.5563
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_Int_Tables_number 19

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31997 0.21285 0.68105
O O_12_1 0.28868 0.08521 0.54856
O O_12_2 0.24973 0.11105 0.82420
O O_12_3 0.12131 0.21824 0.30994
O O_12_4 0.12175 0.37455 0.66246
Si Si2 0.31994 0.07989 0.38008

_iza_sc_Energy_eV_TO2 = 0.002099

_iza_sc_FrameworkDensity = 21.183878

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 5.062236442 7.806459357 9.556260760 0.319965311 0.212849431 0.681049373 0.319938689 0.079888880 0.380083799 0.288682928 0.085207247 0.548563574 0.249728727 0.111050327 0.824202702 0.121312127 0.218240670 0.309936961 0.121749680 0.374547522 0.662462802 0.002099108
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 0 1
# 0 3 1
# 0 16 1
# 0 19 1

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19_2_1827 Dupes Run TOTOPOL

CIF file