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CIF file

# This CIF file was created by TO_anneal version 1.009

data_138_2_30856_bgbmin.cif
# energy = 0.785138
#FD = 23.85 T-atoms/1000 Angstroms^3

_cell_length_a           8.3393
_cell_length_b           8.3393
_cell_length_c           12.0581
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n c m:1'
_symmetry_Int_Tables_number 138

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00001 0.23615 0.55174
O O_11_1 0.14037 0.14037 0.01221
O O_11_2 0.10164 0.39836 1.00000
O O_12_1 0.00006 0.16975 0.68180
Si Si2 0.00000 0.00000 0.75000

_iza_sc_Energy_eV_TO2 = 0.785138

_iza_sc_FrameworkDensity = 23.850446

_iza_sc_avgTD10 = 781.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.6
4_{2}.4_{2}.6.6.10_{8}.10_{8}

#MMJT_TO_anneal_parms 13 8.339268812 12.058062653 0.000014749 0.236149322 0.551741214 0.140368449 0.140368575 0.012206463 0.398357793 0.999999921 0.000061172 0.169754095 0.681796783 0.785137677
# Graph Descriptor
# 138
# 2
# 0 12 
# 3
# 0 20 0
# 0 34 0
# 0 0 1

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138_2_30856 Dupes Run TOTOPOL

CIF file