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CIF file

# This CIF file was created by TO_anneal version 1.009

data_58_2_457_bgbmin.cif
# energy = 0.103070
#FD = 22.13 T-atoms/1000 Angstroms^3

_cell_length_a           7.8332
_cell_length_b           4.7508
_cell_length_c           14.5724
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n m'
_symmetry_Int_Tables_number 58

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18030 0.18248 0.29951
O O_11_1 0.50000 0.50000 0.20535
O O_11_2 0.32562 0.00000 0.24668
O O_12_1 0.24062 0.22545 0.40620
Si Si2 0.13006 0.24549 0.50000
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.103070

_iza_sc_FrameworkDensity = 22.128291

_iza_sc_avgTD10 = 935.333

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 61 88 118 155 199 245 291 348 411 475 541 
1 4 10 20 38 61 84 115 162 199 226 287 372 413 438 537

loop_
_iza_sc_VertexSymbols
4.6_{3}.6.6.6_{2}.6_{2}
4.6_{3}.4.6_{3}.6_{2}.10_{6}

#MMJT_TO_anneal_parms 15 7.833174417 4.750762269 14.572439943 0.180304784 0.182481900 0.299512617 0.130055487 0.245487576 0.205349776 0.325616100 0.000000569 0.246683612 0.240621508 0.225446630 0.406200425 0.103069836
# Graph Descriptor
# 58
# 2
# 0 14 
# 5
# 0 1 0
# 0 5 0
# 0 0 1
# 1 1 1
# 1 2 1

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58_2_457 Dupes Run TOTOPOL

CIF file