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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_558684_bgbmin.cif
# energy = 0.806636
#FD = 25.11 T-atoms/1000 Angstroms^3

_cell_length_a           6.2033
_cell_length_b           6.2033
_cell_length_c           24.8383
_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 0.29725 0.61277 0.06320
O O_11_1 0.50000 0.50000 0.09422
O O_11_2 0.35663 0.64337 0.00000
O O_12_1 0.18082 0.85756 0.08167
O O_12_2 0.14483 0.41375 0.08375
Si Si2 0.00000 1.00000 0.11612

_iza_sc_Energy_eV_TO2 = 0.806636

_iza_sc_FrameworkDensity = 25.109509

_iza_sc_avgTD10 = 1229.667

loop_
_iza_sc_CoordinationSequence
1 4 10 23 48 73 117 161 204 262 328 395 472 555 638 738 
1 4 10 23 46 76 114 150 216 261 326 392 472 554 638 737

loop_
_iza_sc_VertexSymbols
4.4.6.8_{6}.8_{2}.9_{14}
4.4.6.8_{4}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 6.203335362 24.838336093 0.297253832 0.612765895 0.063197579 0.116115574 0.094218478 0.643371150 0.180815582 0.857563472 0.081671981 0.144826987 0.413752781 0.083745388 0.806636485
# Graph Descriptor
# 98
# 2
# 0 3 
# 4
# 0 7 0
# 0 22 0
# 0 0 1
# 0 10 1

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98_2_558684 Dupes Run TOTOPOL

CIF file