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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_570633_bgbmin.cif
# energy = 0.899188
#FD = 30.85 T-atoms/1000 Angstroms^3

_cell_length_a           5.2765
_cell_length_b           5.2765
_cell_length_c           27.9389
_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 0.00001 0.21793 0.05104
O O_11_1 0.00000 1.00000 0.08978
O O_11_2 0.00000 0.50000 0.06979
O O_11_3 0.16879 0.16879 0.00000
O O_12_1 0.31180 0.83039 0.05579
Si Si2 0.50000 1.00000 0.09107
O O_22_1 0.39256 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.899188

_iza_sc_FrameworkDensity = 30.854008

_iza_sc_avgTD10 = 1467.333

loop_
_iza_sc_CoordinationSequence
1 4 11 28 51 90 131 183 241 323 390 467 569 685 772 892 
1 4 12 28 56 93 132 202 250 316 402 501 570 666 794 930

loop_
_iza_sc_VertexSymbols
4.6.6.7_{2}.6.7_{2}
6.6.6.6.6_{2}.7_{4}

#MMJT_TO_anneal_parms 13 5.276487165 27.938937132 0.000011561 0.217929082 0.051040684 0.091071947 0.089781613 0.069785142 0.168791833 0.311795402 0.830387972 0.055788899 0.392563208 0.899187571
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 3 0
# 0 4 0
# 0 15 0
# 0 4 1
# 1 11 1

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98_2_570633 Dupes Run TOTOPOL

CIF file