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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_420593_bgbmin.cif
# energy = 0.450677
#FD = 19.78 T-atoms/1000 Angstroms^3

_cell_length_a           11.0107
_cell_length_b           11.0107
_cell_length_c           13.3452
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49999 0.14309 0.04363
O O_11_1 0.50000 1.00000 0.07090
O O_11_2 0.45593 0.25000 0.12500
O O_12_1 0.35572 0.87525 0.05843
O O_12_2 0.18577 0.50541 0.07517
Si Si2 0.26416 0.63117 0.09837
O O_22_1 0.18008 0.75000 0.12500
O O_22_2 0.34946 0.65054 0.00000

_iza_sc_Energy_eV_TO2 = 0.450677

_iza_sc_FrameworkDensity = 19.778426

_iza_sc_avgTD10 = 697.500

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 45 68 88 115 149 191 229 264 312 369 424 
1 4 7 13 25 42 62 83 112 151 183 213 266 325 358 393

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{6}.4_{2}.12_{15}
4.8_{3}.4.12_{12}.4_{2}.4_{2}

#MMJT_TO_anneal_parms 18 11.010739080 13.345206501 0.499992301 0.143090478 0.043626593 0.264163418 0.631168258 0.098371920 0.070904648 0.455926287 0.355715099 0.875245895 0.058425633 0.185766228 0.505411495 0.075165755 0.180078085 0.650539090 0.450676725
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 13 0
# 0 12 1
# 0 15 1
# 1 14 1
# 1 22 1

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98_2_420593 Dupes Run TOTOPOL

CIF file