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CIF file

# This CIF file was created by TO_anneal version 1.009

data_82_2_13792_bgbmin.cif
# energy = 0.016145
#FD = 15.84 T-atoms/1000 Angstroms^3

_cell_length_a           7.2001
_cell_length_b           7.2001
_cell_length_c           12.1783
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4'
_symmetry_Int_Tables_number 82

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29438 0.49887 0.28821
O O_11_1 0.00000 0.00000 0.26666
O O_11_2 0.18425 0.31550 0.24843
O O_12_1 0.31780 0.49586 0.42161
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.016145

_iza_sc_FrameworkDensity = 15.839489

_iza_sc_avgTD10 = 873.400

loop_
_iza_sc_CoordinationSequence
1 4 9 19 40 55 80 115 138 183 229 260 328 382 421 515 
1 4 8 20 40 52 82 116 132 184 236 252 322 396 416 500

loop_
_iza_sc_VertexSymbols
3.4.8.9_{4}.8.9_{4}
3.3.9_{4}.9_{4}.9_{4}.9_{4}

#MMJT_TO_anneal_parms 12 7.200072874 12.178254298 0.294383316 0.498869152 0.288206671 0.266661474 0.184245924 0.315498295 0.248426777 0.317801200 0.495864381 0.421605392 0.016144686
# Graph Descriptor
# 82
# 2
# 0 8 
# 3
# 0 12 0
# 0 20 0
# 0 0 1

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82_2_13792 Dupes Run TOTOPOL

CIF file