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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_24857_bgbmin.cif
# energy = 0.526352
#FD = 21.41 T-atoms/1000 Angstroms^3

_cell_length_a           13.3769
_cell_length_b           13.3769
_cell_length_c           4.1768
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11174 0.39610 0.63233
O O_11_1 0.00000 0.40744 0.50000
O O_11_2 0.16740 0.50000 0.50000
O O_12_1 0.17130 0.30645 0.48824
O O_12_2 0.10079 0.35420 0.00110
Si Si2 0.09882 0.25650 0.25693
O O_22_1 0.00000 0.22592 0.50000
O O_22_2 0.15667 0.15667 0.11842

_iza_sc_Energy_eV_TO2 = 0.526352

_iza_sc_FrameworkDensity = 21.407666

_iza_sc_avgTD10 = 947.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 36 57 82 112 151 203 263 319 361 405 489 604 
1 4 11 22 36 57 86 122 162 204 251 303 368 447 519 583

loop_
_iza_sc_VertexSymbols
4.6.4.6_{3}.6.6_{2}
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 19 13.376866869 4.176782345 0.111740895 0.396104538 0.632330208 0.098821148 0.256495622 0.256933900 0.407444139 0.167398058 0.171303105 0.306445967 0.488238218 0.100788109 0.354200766 0.001104268 0.225915503 0.156666126 0.118415937 0.526351605
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 25 0
# 0 34 0
# 0 0 1
# 0 1 1
# 1 25 1
# 1 42 1

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111_2_24857 Dupes Run TOTOPOL

CIF file