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CIF file

# This CIF file was created by TO_anneal version 1.009

data_21_2_176621_bgbmin.cif
# energy = 0.295195
#FD = 29.96 T-atoms/1000 Angstroms^3

_cell_length_a           8.4690
_cell_length_b           7.7651
_cell_length_c           8.1205
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 2'
_symmetry_Int_Tables_number 21

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00652 0.27146 0.18982
O O_11_1 0.00000 0.34095 1.00000
O O_12_1 0.10939 0.11062 0.18829
O O_12_2 0.17283 0.20412 0.74469
O O_12_3 0.11829 0.40393 0.30127
Si Si2 0.20884 0.00002 0.31108
O O_22_1 0.15064 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.295195

_iza_sc_FrameworkDensity = 29.961264

_iza_sc_avgTD10 = 1248.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 75 114 159 212 271 338 411 492 579 674 775 
1 4 10 21 43 75 114 159 212 271 338 411 492 579 674 775

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{11}.6_{2}.10_{5}
4.6_{2}.4.10_{11}.6_{2}.10_{5}

#MMJT_TO_anneal_parms 20 8.469020422 7.765086485 8.120455085 0.006515882 0.271461684 0.189816683 0.208840283 0.000015543 0.311084711 0.340951599 0.109385175 0.110617368 0.188286505 0.172828439 0.204124004 0.744694114 0.118291934 0.403928384 0.301266153 0.150638892 0.295195081
# Graph Descriptor
# 21
# 2
# 0 0 
# 5
# 0 12 0
# 0 0 1
# 0 3 1
# 0 9 1
# 1 22 1

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21_2_176621 Dupes Run TOTOPOL

CIF file