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CIF file

# This CIF file was created by TO_anneal version 1.009

data_17_2_31378_bgbmin.cif
# energy = 0.506122
#FD = 31.22 T-atoms/1000 Angstroms^3

_cell_length_a           6.2820
_cell_length_b           5.4032
_cell_length_c           7.5483
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18805 0.14924 0.16070
O O_11_1 0.00000 0.32842 0.25000
O O_11_2 0.07657 0.00000 1.00000
O O_12_1 0.38292 0.25371 0.04239
O O_12_2 0.29349 0.00000 0.32778
Si Si2 0.40198 0.26653 0.58229
O O_22_1 0.50000 0.38928 0.75000
O O_22_2 0.25554 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.506122

_iza_sc_FrameworkDensity = 31.223896

_iza_sc_avgTD10 = 1138.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 74 105 145 190 239 299 362 428 507 589 673 
1 4 10 24 47 74 105 145 190 239 299 362 428 507 589 673

loop_
_iza_sc_VertexSymbols
4.8.4.8_{5}.8_{6}.8_{8}
4.8.4.8_{5}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 19 6.281994120 5.403249403 7.548320841 0.188052773 0.149242842 0.160696884 0.401982626 0.266530477 0.582289536 0.328423235 0.076573254 0.382924151 0.253711883 0.042389041 0.293486391 0.000003378 0.327783897 0.389281614 0.255543024 0.506121644
# Graph Descriptor
# 17
# 2
# 0 0 
# 6
# 0 11 0
# 0 15 0
# 0 13 1
# 0 16 1
# 1 14 1
# 1 19 1

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17_2_31378 Dupes Run TOTOPOL

CIF file