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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_14187_bgbmin.cif
# energy = 0.173928
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.0312
_cell_length_b           10.9650
_cell_length_c           6.8107
_cell_angle_alpha        90.0000
_cell_angle_beta         52.8661
_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 0.26315 0.11849 0.00004
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.06713 0.25000 0.00027
O O_12_1 0.24728 0.11980 0.25189
O O_12_2 0.74902 0.11912 0.75184
Si Si2 0.23425 0.11850 0.50258
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.43036 0.25000 0.50198

_iza_sc_Energy_eV_TO2 = 0.173928

_iza_sc_FrameworkDensity = 33.333333

_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 4.031186852 10.964969607 6.810659910 0.922686740 0.263147690 0.118490615 0.000044004 0.234249954 0.118495959 0.502576937 0.067130082 0.000270044 0.247280807 0.119802146 0.251894409 0.749016803 0.119119152 0.751844994 0.430360778 0.501979478 0.173928103
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 5 1
# 1 13 1
# 1 18 1

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11_2_14187 Dupes Run TOTOPOL

CIF file