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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_376783_bgbmin.cif
# energy = 0.715260
#FD = 32.30 T-atoms/1000 Angstroms^3

_cell_length_a           4.8149
_cell_length_b           4.8149
_cell_length_c           42.7342
_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 0.26786 0.24986 0.09115
O O_11_1 0.50000 1.00000 0.09503
O O_11_2 0.50000 0.50000 0.09154
O O_11_3 0.11188 0.25000 0.12500
O O_12_1 0.01641 0.24985 0.06145
Si Si2 0.27259 0.75629 0.03585
O O_22_1 0.50000 0.50000 0.03423
O O_22_2 0.50000 1.00000 0.03914
O O_22_3 0.18550 0.81450 0.00000

_iza_sc_Energy_eV_TO2 = 0.715260

_iza_sc_FrameworkDensity = 32.299378

_iza_sc_avgTD10 = 1614.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 45 86 146 211 280 359 446 543 649 768 900 1035 
1 4 11 26 51 87 140 207 283 362 446 546 655 769 895 1036

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.6.8.6.8

#MMJT_TO_anneal_parms 17 4.814934041 42.734155865 0.267857993 0.249863935 0.091154587 0.272586115 0.756290318 0.035847429 0.095034495 0.091538457 0.111880746 0.016413387 0.249848177 0.061451903 0.034234169 0.039144620 0.814503336 0.715260079
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 6 0
# 0 7 0
# 0 13 0
# 0 4 1
# 1 7 1
# 1 8 1
# 1 22 1

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98_2_376783 Dupes Run TOTOPOL

CIF file