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CIF file

# This CIF file was created by TO_anneal version 1.006

data_14_2_48444_bgbmin.cif
# energy = 0.001259
#FD = 22.42 T-atoms/1000 Angstroms^3

_cell_length_a           4.9929
_cell_length_b           7.4591
_cell_length_c           22.7600
_cell_angle_alpha        90.0000
_cell_angle_beta         24.8961
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25068 0.18424 0.61129
O O_12_1 0.00193 0.18544 0.44544
O O_12_2 0.84181 0.13308 0.63471
O O_12_3 0.12281 0.03705 0.68784
O O_12_4 0.03780 0.11883 0.17668
Si Si2 0.51928 0.03361 0.32465

_iza_sc_Energy_eV_TO2 = 0.001259

_iza_sc_FrameworkDensity = 22.419481

_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 22 4.992902562 7.459051514 22.759982057 0.434519419 0.250675482 0.184243060 0.611292025 0.519281561 0.033606799 0.324648392 0.001926148 0.185442132 0.445438277 0.841806542 0.133078653 0.634710958 0.122812810 0.037045304 0.687841690 0.037801887 0.118830946 0.176681390 0.001258505
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 3 1
# 0 10 1
# 0 13 1
# 0 22 1

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14_2_48444 Dupes Run TOTOPOL

CIF file