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CIF file

# This CIF file was created by TO_anneal version 1.009

data_121_2_3524_bgbmin.cif
# energy = 0.010648
#FD = 18.37 T-atoms/1000 Angstroms^3

_cell_length_a           13.9431
_cell_length_b           13.9431
_cell_length_c           8.9593
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 m'
_symmetry_Int_Tables_number 121

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14203 0.49996 0.17740
O O_11_1 0.09517 0.40473 0.24986
O O_11_2 0.00000 0.37821 0.50000
O O_12_1 0.25643 0.49994 0.20793
Si Si2 0.33968 0.50000 0.33430
O O_22_1 0.00000 0.20770 0.00000
O O_22_2 0.09494 0.09494 0.18610
O O_22_3 0.40518 0.40518 0.31392

_iza_sc_Energy_eV_TO2 = 0.010648

_iza_sc_FrameworkDensity = 18.372120

_iza_sc_avgTD10 = 867.000

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

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

#MMJT_TO_anneal_parms 20 13.943086580 8.959274739 0.142034454 0.499964051 0.177400961 0.339677303 0.499998934 0.334301177 0.095169748 0.404727259 0.249856779 0.378206258 0.256428578 0.499936191 0.207933108 0.207704944 0.094943684 0.186100392 0.405180468 0.313921681 0.010648288
# Graph Descriptor
# 121
# 2
# 0 0 
# 6
# 0 15 0
# 0 30 0
# 0 0 1
# 1 31 1
# 1 35 1
# 1 38 1

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121_2_3524 Dupes Run TOTOPOL

CIF file