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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_41141_bgbmin.cif
# energy = 0.881894
#FD = 30.92 T-atoms/1000 Angstroms^3

_cell_length_a           4.9215
_cell_length_b           4.9215
_cell_length_c           42.7272
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19059 0.21644 0.09201
O O_11_1 0.00000 1.00000 0.10546
O O_11_2 0.00000 0.50000 0.08823
O O_11_3 0.38162 0.25000 0.12500
O O_12_1 0.25048 0.00079 0.06060
Si Si2 0.25174 0.71082 0.03690
O O_22_1 0.00000 0.50000 0.03353
O O_22_2 0.50000 0.50000 0.04446
O O_22_3 0.22578 0.77422 0.00000

_iza_sc_Energy_eV_TO2 = 0.881894

_iza_sc_FrameworkDensity = 30.921271

_iza_sc_avgTD10 = 1530.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 49 90 135 191 257 333 420 516 618 728 857 1001 
1 4 11 28 58 95 139 193 260 337 421 518 627 742 863 999

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.6.8
4.6.8.8_{7}.8_{3}.8_{6}

#MMJT_TO_anneal_parms 17 4.921462616 42.727183438 0.190591334 0.216444891 0.092013323 0.251737669 0.710822352 0.036898319 0.105462961 0.088229337 0.381621971 0.250477303 0.000787607 0.060595178 0.033526321 0.044460481 0.774221357 0.881894103
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 13 0
# 0 2 1
# 1 4 1
# 1 7 1
# 1 22 1

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98_2_41141 Dupes Run TOTOPOL

CIF file