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CIF file

# This CIF file was created by TO_anneal version 1.009

data_128_2_5612_bgbmin.cif
# energy = 0.028477
#FD = 18.36 T-atoms/1000 Angstroms^3

_cell_length_a           14.2192
_cell_length_b           14.2192
_cell_length_c           8.6188
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m n c'
_symmetry_Int_Tables_number 128

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25618 0.39453 0.18718
O O_11_1 0.17331 0.32669 0.25000
O O_11_2 0.25613 0.39376 0.00000
O O_12_1 0.49999 0.23733 0.24817
O O_12_2 0.35677 0.35662 0.24996
Si Si2 0.24413 0.10492 0.18775
O O_22_1 0.32679 0.17321 0.25000
O O_22_2 0.24437 0.10384 0.00000

_iza_sc_Energy_eV_TO2 = 0.028477

_iza_sc_FrameworkDensity = 18.363333

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

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

#MMJT_TO_anneal_parms 20 14.219229033 8.618791261 0.256180228 0.394534401 0.187178422 0.244126407 0.104924701 0.187748756 0.326687731 0.256129175 0.393760511 0.499989930 0.237330427 0.248169819 0.356769134 0.356618623 0.249964669 0.173209625 0.244365925 0.103840121 0.028476972
# Graph Descriptor
# 128
# 2
# 0 0 
# 6
# 0 17 0
# 0 22 0
# 0 9 1
# 0 17 1
# 1 17 1
# 1 22 1

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128_2_5612 Dupes Run TOTOPOL

CIF file