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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_4194_bgbmin.cif
# energy = 0.960109
#FD = 28.93 T-atoms/1000 Angstroms^3

_cell_length_a           5.4712
_cell_length_b           5.4712
_cell_length_c           18.4765
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14761 0.29896 0.31954
O O_11_1 0.00000 0.00000 0.31642
O O_11_2 0.00000 0.50000 0.36576
O O_11_3 0.22142 0.50000 0.25000
O O_12_1 0.39168 0.29324 0.36907
Si Si2 0.50000 0.25183 0.04994
O O_22_1 0.50000 0.00000 0.07306
O O_22_2 0.23753 0.31997 0.01944

_iza_sc_Energy_eV_TO2 = 0.960109

_iza_sc_FrameworkDensity = 28.928916

_iza_sc_avgTD10 = 1421.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 54 92 132 183 243 311 392 481 572 677 789 909 
1 4 11 28 50 85 127 172 232 309 374 470 563 672 778 907

loop_
_iza_sc_VertexSymbols
4.7_{4}.6.6_{2}.6_{2}.10_{5}
4.7_{3}.6.6.7.7_{2}

#MMJT_TO_anneal_parms 18 5.471218692 18.476498552 0.147612048 0.298961023 0.319543095 0.499997048 0.251827349 0.049937551 0.316416933 0.365762344 0.221419740 0.391683884 0.293244278 0.369074485 0.073057672 0.237533534 0.319970567 0.019435144 0.960109398
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 1 0
# 0 2 0
# 0 16 0
# 0 14 1
# 1 3 1
# 1 7 1

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112_2_4194 Dupes Run TOTOPOL

CIF file