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CIF file

# This CIF file was created by TO_anneal version 1.011

data_68_2_69034_bgbmin.cif
# energy = 0.887414
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           21.0910
_cell_length_b           5.8720
_cell_length_c           7.7516
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'C c c e:1'
_symmetry_Int_Tables_number 68

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18442 0.24656 0.10538
O O_11_1 0.25000 0.25000 0.21898
O O_11_2 0.18689 0.50000 0.50000
O O_11_3 0.18220 0.00000 0.50000
O O_12_1 0.12072 0.21606 0.22425
Si Si2 0.05559 0.08761 0.29394
O O_22_1 0.00000 0.50000 0.33424
O O_22_2 0.05813 0.50000 0.00000
O O_22_3 0.00000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.887414

_iza_sc_FrameworkDensity = 33.333323

_iza_sc_avgTD10 = 1561.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 97 144 198 264 340 425 523 629 740 864 1000 
1 4 11 27 53 89 142 200 265 341 428 521 625 740 866 998

loop_
_iza_sc_VertexSymbols
4.6.4.8_{6}.8.10_{6}
4.6.6.8_{4}.8_{7}.10_{11}

#MMJT_TO_anneal_parms 17 21.090985573 5.871978761 7.751576211 0.184423958 0.246564091 0.105376054 0.055592129 0.087606899 0.293942269 0.218979124 0.186894308 0.182195908 0.120720451 0.216064463 0.224251015 0.334235152 0.058129613 0.887414202
# Graph Descriptor
# 68
# 2
# 0 0 
# 7
# 0 1 0
# 0 10 0
# 0 12 0
# 0 0 1
# 1 2 1
# 1 11 1
# 1 14 1

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68_2_69034 Dupes Run TOTOPOL

CIF file