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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_370_bgbmin.cif
# energy = 0.714477
#FD = 9.95 T-atoms/1000 Angstroms^3

_cell_length_a           30.8788
_cell_length_b           30.8788
_cell_length_c           30.8788
_cell_angle_alpha        23.5998
_cell_angle_beta         23.5998
_cell_angle_gamma        23.5998
_symmetry_space_group_name_H-M  'R 3 m'
_symmetry_Int_Tables_number 160
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.68520 0.26932 0.04697
O O_11_1 0.88067 0.38962 0.09557
O O_11_2 0.76217 0.21159 0.21159
O O_12_1 0.67774 0.06162 0.00527
Si Si2 0.88552 0.50434 0.17703
O O_22_1 0.79333 0.33452 0.28683
O O_22_2 0.69569 0.24377 0.24377

_iza_sc_Energy_eV_TO2 = 0.714477

_iza_sc_FrameworkDensity = 9.952298

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 59 89 118 152 197 245 292 348 415 481 546 
1 4 10 21 36 59 89 118 152 197 245 292 348 415 481 546

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{7}.6_{2}.8_{5}
4.6_{2}.4.8_{7}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 21 30.878807486 0.411894102 0.685203668 0.269323415 0.046969663 0.885521650 0.504335925 0.177034332 0.880670304 0.389624700 0.095566367 0.762170626 0.211594363 0.677741205 0.061623406 0.005272994 0.793327501 0.334524201 0.286831544 0.695687485 0.243773246 0.714477279
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 17 0
# 0 59 0
# 0 16 1
# 1 17 1
# 1 59 1

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160-2_2_370 Dupes Run TOTOPOL

CIF file