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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_40760_bgbmin.cif
# energy = 0.178383
#FD = 24.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.4492
_cell_length_b           5.4492
_cell_length_c           44.2921
_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 0.16191 0.24344 0.09477
O O_11_1 0.00000 1.00000 0.09867
O O_11_2 0.00000 0.50000 0.09322
O O_11_3 0.33889 0.25000 0.12500
O O_12_1 0.29632 0.18654 0.06222
Si Si2 0.24889 0.34429 0.03146
O O_22_1 0.00000 0.50000 0.03569
O O_22_2 0.50000 0.50000 0.02860
O O_22_3 0.19732 0.19732 0.00000

_iza_sc_Energy_eV_TO2 = 0.178383

_iza_sc_FrameworkDensity = 24.330920

_iza_sc_avgTD10 = 982.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 38 63 91 124 162 205 254 308 366 429 498 572 
1 4 10 23 43 65 93 127 165 208 256 310 368 432 501 575

loop_
_iza_sc_VertexSymbols
4.4.4.8_{7}.8_{2}.10_{14}
4.4.8.8_{7}.8_{3}.8_{6}

#MMJT_TO_anneal_parms 17 5.449197414 44.292109568 0.161907896 0.243441376 0.094766391 0.248889794 0.344285705 0.031461066 0.098674736 0.093218820 0.338893934 0.296317585 0.186535328 0.062215589 0.035687425 0.028603218 0.197318645 0.178383060
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 13 0
# 0 0 1
# 1 4 1
# 1 7 1
# 1 15 1

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98_2_40760 Dupes Run TOTOPOL

CIF file