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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_24753_bgbmin.cif
# energy = 0.290564
#FD = 22.00 T-atoms/1000 Angstroms^3

_cell_length_a           11.1240
_cell_length_b           7.6549
_cell_length_c           8.5416
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13107 0.20074 0.06406
O O_11_1 0.13801 0.00000 0.00000
O O_12_1 0.12836 0.25001 0.25002
O O_12_2 0.25000 0.30498 0.00001
O O_12_3 0.00000 0.24998 0.00000
Si Si2 0.13106 0.29925 0.43596
O O_22_1 0.13799 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.290564

_iza_sc_FrameworkDensity = 21.997943

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 20 11.124006191 7.654894025 8.541566117 0.131071326 0.200742833 0.064063704 0.131061206 0.299252563 0.435961011 0.138011127 0.128355266 0.250010008 0.250021227 0.250003484 0.304981829 0.000008690 0.000001012 0.249980935 0.000000194 0.137988269 0.290564015
# Graph Descriptor
# 20
# 2
# 0 0 
# 5
# 0 19 0
# 0 0 1
# 0 14 1
# 0 15 1
# 1 22 1

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20_2_24753 Dupes Run TOTOPOL

CIF file