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CIF file

# This CIF file was created by TO_anneal version 1.009

data_21_2_55371_bgbmin.cif
# energy = 0.017174
#FD = 17.96 T-atoms/1000 Angstroms^3

_cell_length_a           14.3997
_cell_length_b           8.8215
_cell_length_c           7.0128
_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 0.00000 0.17546 0.23017
O O_11_1 0.00000 0.00000 0.29783
O O_11_2 0.00000 0.18324 1.00000
O O_12_1 0.09150 0.25949 0.31164
O O_12_2 0.09214 0.25938 0.69010
Si Si2 0.14560 0.31701 0.50035
O O_22_1 0.25000 0.25000 0.49947
O O_22_2 0.14997 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.017174

_iza_sc_FrameworkDensity = 17.961296

_iza_sc_avgTD10 = 882.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510

loop_
_iza_sc_VertexSymbols
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 19 14.399703682 8.821454631 7.012753190 0.000000000 0.175463702 0.230172967 0.145596186 0.317010554 0.500353317 0.297831475 0.183238954 0.091499659 0.259489855 0.311638181 0.092139696 0.259384166 0.690095871 0.499474156 0.149974613 0.017174345
# Graph Descriptor
# 21
# 2
# 0 0 
# 6
# 0 3 0
# 0 12 0
# 0 0 1
# 0 13 1
# 1 9 1
# 1 25 1

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21_2_55371 Dupes Run TOTOPOL

CIF file