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CIF file

# This CIF file was created by TO_anneal version 1.009

data_134_2_6710_bgbmin.cif
# energy = 0.029868
#FD = 17.81 T-atoms/1000 Angstroms^3

_cell_length_a           14.4261
_cell_length_b           14.4261
_cell_length_c           8.6333
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n n m:1'
_symmetry_Int_Tables_number 134

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00001 0.14564 0.18691
O O_11_1 0.00000 0.14722 0.00000
O O_11_2 0.09187 0.90813 0.24778
O O_11_3 0.09188 0.09188 0.24773
O O_12_1 0.00004 0.25059 0.25000
Si Si2 0.14427 0.50001 0.18736
O O_22_1 0.14442 0.50000 0.00000
O O_22_2 0.09185 0.59185 0.25000
O O_22_3 0.09178 0.40822 0.25000

_iza_sc_Energy_eV_TO2 = 0.029868

_iza_sc_FrameworkDensity = 17.810546

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502 
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.4.8_{2}
4.8_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 19 14.426077523 8.633287726 0.000008211 0.145635078 0.186908054 0.144272575 0.500011921 0.187358869 0.147218621 0.908131440 0.247780639 0.091877217 0.247732001 0.000041508 0.250586180 0.249999327 0.144421877 0.591850187 0.408221375 0.029867553
# Graph Descriptor
# 134
# 2
# 0 0 
# 7
# 0 7 0
# 0 34 0
# 0 38 0
# 0 17 1
# 1 12 1
# 1 15 1
# 1 17 1

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134_2_6710 Dupes Run TOTOPOL

CIF file