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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_570557_bgbmin.cif
# energy = 0.910965
#FD = 31.11 T-atoms/1000 Angstroms^3

_cell_length_a           4.5866
_cell_length_b           4.5866
_cell_length_c           36.6694
_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 0.23180 0.24988 0.08334
O O_11_1 0.00000 1.00000 0.08014
O O_11_2 0.00000 0.50000 0.07469
O O_11_3 0.34873 0.25000 0.12500
O O_12_1 0.50000 0.21544 0.05310
Si Si2 0.50000 1.00000 0.01840
O O_22_1 0.19968 0.19968 0.00000

_iza_sc_Energy_eV_TO2 = 0.910965

_iza_sc_FrameworkDensity = 31.112118

_iza_sc_avgTD10 = 1560.333

loop_
_iza_sc_CoordinationSequence
1 4 10 24 49 81 124 184 264 356 436 538 662 781 896 1045 
1 4 12 26 52 84 142 203 274 351 466 562 658 780 938 1072

loop_
_iza_sc_VertexSymbols
4.5.4.8_{4}.8_{2}.8_{4}
5.5.5.8_{8}.9_{3}.9_{3}

#MMJT_TO_anneal_parms 13 4.586579252 36.669404445 0.231797494 0.249876822 0.083340382 0.018396704 0.080143720 0.074688068 0.348728631 0.499999640 0.215444082 0.053097332 0.199683984 0.910964527
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 3 0
# 0 4 0
# 0 13 0
# 0 2 1
# 1 15 1

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98_2_570557 Dupes Run TOTOPOL

CIF file