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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_11544_bgbmin.cif
# energy = 0.864911
#FD = 19.13 T-atoms/1000 Angstroms^3

_cell_length_a           11.4962
_cell_length_b           11.4962
_cell_length_c           6.3275
_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 0.10128 0.45003 0.68597
O O_11_1 0.00000 0.50000 0.81406
O O_11_2 0.00000 0.39718 0.50000
O O_12_1 0.17550 0.35713 0.82644
O O_12_2 0.16532 0.42206 0.25278
Si Si2 0.13558 0.32079 0.06311
O O_22_1 0.00000 0.29348 1.00000
O O_22_2 0.19977 0.19977 0.12582

_iza_sc_Energy_eV_TO2 = 0.864911

_iza_sc_FrameworkDensity = 19.132652

_iza_sc_avgTD10 = 805.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 31 50 67 95 136 181 209 242 318 393 429 471 
1 4 9 17 30 50 74 103 137 172 216 268 319 377 438 498

loop_
_iza_sc_VertexSymbols
4.4.4.10_{12}.4.10_{12}
4.8.4.10_{12}.4.10_{12}

#MMJT_TO_anneal_parms 19 11.496249092 6.327504724 0.101281281 0.450029009 0.685968500 0.135577422 0.320790221 0.063113975 0.814061362 0.397175132 0.175504373 0.357133812 0.826440978 0.165324094 0.422062919 0.252784807 0.293480534 0.199772447 0.125816822 0.864911087
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 6 0
# 0 25 0
# 0 1 1
# 0 34 1
# 1 24 1
# 1 42 1

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111_2_11544 Dupes Run TOTOPOL

CIF file