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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_253617_bgbmin.cif
# energy = 0.941063
#FD = 29.31 T-atoms/1000 Angstroms^3

_cell_length_a           9.5494
_cell_length_b           4.2578
_cell_length_c           8.6008
_cell_angle_alpha        90.0000
_cell_angle_beta         128.7060
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17997 0.29093 0.19260
O O_11_1 0.00000 0.50000 0.50000
O O_12_1 0.33267 0.27295 0.16497
O O_12_2 0.20532 1.05626 -0.20716
O O_12_3 0.22218 0.54809 -0.11574
Si Si2 0.35644 0.27594 0.00000
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.941063

_iza_sc_FrameworkDensity = 29.314783

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 19 9.549423341 4.257839115 8.600803668 2.246343069 0.179971275 0.290928764 0.192600551 0.356442882 0.275940677 0.000000181 0.332670037 0.272949053 0.164967868 0.205322677 1.056264010 -0.207162716 0.222177730 0.548090028 -0.115741947 0.941063283
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 11 0
# 0 0 1
# 0 21 1
# 0 23 1
# 1 17 1

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13_2_253617 Dupes Run TOTOPOL

CIF file