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CIF file

# This CIF file was created by TO_anneal version 1.009

data_4_2_186_bgbmin.cif
# energy = 0.162574
#FD = 24.84 T-atoms/1000 Angstroms^3

_cell_length_a           7.7179
_cell_length_b           4.5492
_cell_length_c           5.9394
_cell_angle_alpha        90.0000
_cell_angle_beta         129.4561
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21'
_symmetry_Int_Tables_number 4

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01415 0.00000 0.17292
O O_11_1 0.07048 0.19243 0.00000
O O_12_1 0.83388 0.18415 0.17953
O O_12_2 0.24930 0.00000 0.50000
Si Si2 0.65155 0.37478 0.17704
O O_22_1 0.57926 0.67792 0.00000

_iza_sc_Energy_eV_TO2 = 0.162574

_iza_sc_FrameworkDensity = 24.843146

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 21 7.717862817 4.549179986 5.939408528 2.259435524 0.014145411 0.172915338 0.651550225 0.374776753 0.177042612 0.070476375 0.192433765 0.000004868 0.833875538 0.184151999 0.179526454 0.249304398 0.000000353 0.499999908 0.579261416 0.677916330 0.000000526 0.162574090
# Graph Descriptor
# 4
# 2
# 0 0 
# 4
# 0 9 0
# 0 6 1
# 0 16 1
# 1 13 1

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4_2_186 Dupes Run TOTOPOL

CIF file