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CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_3_3538_bgbmin.cif
# energy = 0.164720
#FD = 20.35 T-atoms/1000 Angstroms^3

_cell_length_a           11.8816
_cell_length_b           11.8816
_cell_length_c           13.9256
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13168 0.12251 0.10585
O O_11_1 0.18628 0.14597 0.00000
O O_11_2 0.17696 0.00000 0.14849
O O_11_3 0.00000 0.10982 0.09237
O O_13_1 0.14444 0.23613 0.17796
Si Si2 0.36831 0.37747 0.10585
O O_22_1 0.31371 0.35399 0.00000
O O_22_2 0.32305 0.50000 0.14848
O O_22_3 0.50000 0.39017 0.09237
O O_23_1 0.35558 0.26386 0.17798
Si Si3 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.164720

_iza_sc_FrameworkDensity = 20.346959

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6
6.6.6_{2}.6_{2}.12_{8}.12_{8}

#MMJT_TO_anneal_parms 27 11.881564415 13.925578082 0.131680600 0.122512680 0.105845178 0.368314149 0.377466070 0.105847524 0.249998800 0.186284823 0.145973552 0.176963873 0.148493995 0.109820869 0.092369499 0.144442137 0.236133637 0.177956781 0.313711812 0.353993508 0.323048310 0.148482509 0.390167262 0.092366843 0.355582567 0.263856415 0.177984145 0.164719823
# Graph Descriptor
# 131
# 3
# 0 0 9 
# 8
# 0 18 0
# 0 23 0
# 0 25 0
# 0 0 2
# 1 18 1
# 1 24 1
# 1 26 1
# 1 0 2

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131_3_3538 Dupes Run TOTOPOL

CIF file