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CIF file

# This CIF file was created by TO_anneal version 1.009

data_52_2_58183_bgbmin.cif
# energy = 0.818057
#FD = 32.22 T-atoms/1000 Angstroms^3

_cell_length_a           8.1948
_cell_length_b           8.5015
_cell_length_c           7.1268
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_Int_Tables_number 52

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.53298 0.06289 0.22950
O O_12_1 0.37849 0.07843 0.13578
O O_12_2 0.43108 0.12953 0.42285
O O_12_3 0.94450 0.12868 0.18885
O O_12_4 0.66662 0.17117 0.09584
Si Si2 0.35029 0.19818 0.00001

_iza_sc_Energy_eV_TO2 = 0.818057

_iza_sc_FrameworkDensity = 32.224943

_iza_sc_avgTD10 = 1162.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 68 106 142 193 262 323 380 467 573 657 736 
1 4 9 18 36 68 106 142 193 262 323 380 467 573 657 736

loop_
_iza_sc_VertexSymbols
4.4.4.10_{2}.10_{6}.12_{22}
4.4.4.10_{2}.10_{6}.12_{22}

#MMJT_TO_anneal_parms 21 8.194791506 8.501456851 7.126832715 0.532978204 0.062887035 0.229499717 0.350294632 0.198180878 0.000008018 0.378492722 0.078429721 0.135776673 0.431083277 0.129527283 0.422854180 0.944495631 0.128675253 0.188850719 0.666624172 0.171165975 0.095842126 0.818057489
# Graph Descriptor
# 52
# 2
# 0 0 
# 4
# 0 0 1
# 0 5 1
# 0 10 1
# 0 14 1

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52_2_58183 Dupes Run TOTOPOL

CIF file