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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_14173_bgbmin.cif
# energy = 0.017508
#FD = 18.05 T-atoms/1000 Angstroms^3

_cell_length_a           17.3696
_cell_length_b           9.7693
_cell_length_c           13.1727
_cell_angle_alpha        90.0000
_cell_angle_beta         168.5631
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31039 0.09339 0.46182
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.28151 0.25000 0.38458
O O_12_1 0.21495 0.08809 0.45805
O O_12_2 0.74488 0.03544 0.00370
Si Si2 0.16880 0.09353 0.51997
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.21438 0.25000 0.61791

_iza_sc_Energy_eV_TO2 = 0.017508

_iza_sc_FrameworkDensity = 18.049438

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 17.369552391 9.769282890 13.172734731 2.941980507 0.310391376 0.093394595 0.461815715 0.168796948 0.093532315 0.519971222 0.281507245 0.384575420 0.214945909 0.088088151 0.458053236 0.744878372 0.035435531 0.003696938 0.214384507 0.617907866 0.017507709
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 4 1
# 1 14 1
# 1 18 1

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11_2_14173 Dupes Run TOTOPOL

CIF file