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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626778_bgbmin.cif
# energy = 0.594598
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.4758
_cell_length_b           4.2211
_cell_length_c           7.4455
_cell_angle_alpha        71.8722
_cell_angle_beta         121.9004
_cell_angle_gamma        146.4867
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27949 0.69579 0.13188
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.36310 1.16537 -0.02424
O O_12_2 -0.18599 0.30063 0.72037
O O_12_3 0.62373 -0.00242 0.30329
Si Si2 0.15114 0.89848 0.71239
O O_22_1 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.594598

_iza_sc_FrameworkDensity = 33.331936

_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 21 8.475807449 4.221056056 7.445466588 1.254406179 2.127562921 2.556674372 0.279487458 0.695792903 0.131882374 0.151136671 0.898476820 0.712388269 0.363099606 1.165372925 -0.024236474 -0.185986539 0.300628454 0.720366184 0.623726254 -0.002419150 0.303292060 0.594597551
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 13 1
# 0 25 1
# 1 16 1

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2_2_626778 Dupes Run TOTOPOL

CIF file