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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_163360_bgbmin.cif
# energy = 0.400766
#FD = 20.57 T-atoms/1000 Angstroms^3

_cell_length_a           13.2567
_cell_length_b           5.5336
_cell_length_c           16.7709
_cell_angle_alpha        90.0000
_cell_angle_beta         18.4250
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13069 0.00202 0.24420
O O_11_1 0.00000 0.00347 0.25000
O O_11_2 0.50000 1.00000 0.50000
O O_12_1 0.00001 0.24912 0.37549
O O_12_2 0.00000 0.74945 0.37473
Si Si2 0.13176 0.49805 0.30918
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.400766

_iza_sc_FrameworkDensity = 20.573984

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 17 13.256655609 5.533619924 16.770850983 0.321576527 0.130692736 0.002020930 0.244196746 0.131764509 0.498048201 0.309181483 0.003467279 0.000007999 0.249124786 0.375487017 0.000003139 0.749452611 0.374727276 0.400766396
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 0 1
# 0 2 1
# 1 12 1
# 1 17 1

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13_2_163360 Dupes Run TOTOPOL

CIF file