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CIF file

# This CIF file was created by TO_anneal version 1.009

data_141_2_425_bgbmin.cif
# energy = 0.465935
#FD = 20.59 T-atoms/1000 Angstroms^3

_cell_length_a           6.1131
_cell_length_b           6.1131
_cell_length_c           25.9877
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.50000 0.00000
O O_12_1 0.28943 0.50000 0.03762
Si Si2 0.24797 0.50000 0.09907
O O_22_1 0.00000 0.50000 0.10250
O O_22_2 0.29406 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.465935

_iza_sc_FrameworkDensity = 20.593909

_iza_sc_avgTD10 = 1085.800

loop_
_iza_sc_CoordinationSequence
1 4 12 24 36 72 88 132 180 232 280 360 426 484 592 648 
1 4 10 24 44 65 100 139 176 232 297 350 423 503 576 666

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.7_{2}.7_{2}.7_{2}.7_{2}
4.6.4.6.7.7_{2}

#MMJT_TO_anneal_parms 8 6.113097706 25.987740977 0.247971374 0.099065410 0.289430173 0.037616678 0.102498089 0.294056717 0.465935200
# Graph Descriptor
# 141
# 2
# 10 12 
# 3
# 0 0 1
# 1 2 1
# 1 9 1

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141_2_425 Dupes Run TOTOPOL

CIF file