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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_50244_bgbmin.cif
# energy = 0.626931
#FD = 28.86 T-atoms/1000 Angstroms^3

_cell_length_a           5.7871
_cell_length_b           5.7871
_cell_length_c           33.1087
_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 0.01239 0.22984 0.04163
O O_11_1 0.00000 1.00000 0.07074
O O_11_2 0.00000 0.50000 0.05901
O O_11_3 0.16917 0.16917 0.00000
O O_12_1 0.25868 0.76947 0.03936
Si Si2 0.36998 0.75173 0.08437
O O_22_1 0.50000 0.50000 0.08395
O O_22_2 0.50000 1.00000 0.08736
O O_22_3 0.20379 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.626931

_iza_sc_FrameworkDensity = 28.859046

_iza_sc_avgTD10 = 1201.500

loop_
_iza_sc_CoordinationSequence
1 4 11 26 44 68 105 151 202 255 315 388 470 548 634 731 
1 4 10 22 44 76 113 153 203 265 330 395 467 554 649 742

loop_
_iza_sc_VertexSymbols
4.6.6.8_{3}.6.8_{7}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 17 5.787124739 33.108715050 0.012390079 0.229838010 0.041632824 0.369978570 0.751728855 0.084373978 0.070735294 0.059013090 0.169174340 0.258676808 0.769474570 0.039358479 0.083946482 0.087356960 0.203785807 0.626931241
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 15 0
# 0 4 1
# 1 7 1
# 1 8 1
# 1 14 1

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98_2_50244 Dupes Run TOTOPOL

CIF file