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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_47710_bgbmin.cif
# energy = 0.038036
#FD = 19.62 T-atoms/1000 Angstroms^3

_cell_length_a           14.6219
_cell_length_b           8.9306
_cell_length_c           9.1665
_cell_angle_alpha        90.0000
_cell_angle_beta         19.9174
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27353 0.09576 0.25434
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 0.37523 0.13151 0.93717
O O_12_2 0.99952 0.00066 0.65833
O O_12_3 0.21496 0.24966 0.92745
Si Si2 0.27361 0.09529 0.92498
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.038036

_iza_sc_FrameworkDensity = 19.618867

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 14.621946133 8.930582209 9.166495576 0.347624335 0.273533021 0.095761002 0.254336312 0.273614357 0.095290230 0.924978058 0.375233596 0.131506964 0.937172835 0.999524556 0.000655236 0.658325081 0.214955866 0.249661637 0.927451315 0.038035830
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 12 0
# 0 2 1
# 0 11 1
# 0 19 1
# 1 13 1

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14_2_47710 Dupes Run TOTOPOL

CIF file