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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_571434_bgbmin.cif
# energy = 0.980836
#FD = 20.83 T-atoms/1000 Angstroms^3

_cell_length_a           7.0766
_cell_length_b           7.0766
_cell_length_c           23.0048
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16383 0.14453 0.06081
O O_11_1 0.00000 1.00000 0.05378
O O_11_2 0.14100 0.25000 0.12500
O O_11_3 0.24043 0.24043 0.00000
O O_12_1 0.32374 0.00000 0.06259
Si Si2 0.50000 1.00000 0.10417
O O_22_1 0.50000 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.980836

_iza_sc_FrameworkDensity = 20.832313

_iza_sc_avgTD10 = 1130.333

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 65 98 136 186 244 311 390 470 569 659 772 
1 4 10 22 44 67 104 139 192 256 318 402 474 575 668 773

loop_
_iza_sc_VertexSymbols
4.4.6.7.6.7
4.4.6.6.7.9_{2}

#MMJT_TO_anneal_parms 13 7.076648946 23.004799095 0.163828769 0.144530038 0.060812390 0.104167709 0.053779773 0.140996834 0.240431645 0.323735150 0.000000288 0.062591421 0.499998743 0.980836211
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 3 0
# 0 13 0
# 0 15 0
# 0 2 1
# 1 11 1

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98_2_571434 Dupes Run TOTOPOL

CIF file