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CIF file

# This CIF file was created by TO_anneal version 1.009

data_115_2_41_bgbmin.cif
# energy = 0.009188
#FD = 16.96 T-atoms/1000 Angstroms^3

_cell_length_a           9.7975
_cell_length_b           9.7975
_cell_length_c           9.8277
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 m 2'
_symmetry_Int_Tables_number 115

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34558 0.15553 0.09527
O O_11_1 0.34510 0.00000 0.03899
O O_11_2 0.50000 0.21491 0.09210
O O_11_3 0.24884 0.24884 0.00000
O O_12_1 0.28845 0.15824 0.25000
Si Si2 0.34541 0.15541 0.40477
O O_22_1 0.34416 0.00000 0.46117
O O_22_2 0.50000 0.21428 0.40808
O O_22_3 0.24904 0.24904 0.50000

_iza_sc_Energy_eV_TO2 = 0.009188

_iza_sc_FrameworkDensity = 16.960233

_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

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 21 9.797547733 9.827733875 0.345578513 0.155528262 0.095268223 0.345405485 0.155411929 0.404768907 0.345098638 0.038988441 0.214907434 0.092101065 0.248844106 0.288447807 0.158238972 0.249999738 0.344159901 0.461169478 0.214279363 0.408081768 0.249042842 0.009188112
# Graph Descriptor
# 115
# 2
# 0 0 
# 7
# 0 13 0
# 0 16 0
# 0 17 0
# 0 0 1
# 1 13 1
# 1 16 1
# 1 18 1

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115_2_41 Dupes Run TOTOPOL

CIF file