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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_253623_bgbmin.cif
# energy = 0.869117
#FD = 28.34 T-atoms/1000 Angstroms^3

_cell_length_a           9.0913
_cell_length_b           3.7077
_cell_length_c           12.6626
_cell_angle_alpha        90.0000
_cell_angle_beta         41.4086
_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 0.00001 0.77240 0.10376
O O_11_1 0.00000 0.50000 0.50000
O O_12_1 0.21266 -0.01527 0.05245
O O_12_2 -0.11757 0.48628 0.23600
O O_12_3 -0.24072 -0.00995 0.24187
Si Si2 0.28754 0.21574 0.12400
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.869117

_iza_sc_FrameworkDensity = 28.337553

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 19 9.091315465 3.707652040 12.662557526 0.722716948 0.000006208 0.772398994 0.103761035 0.287537540 0.215743085 0.124003296 0.212660160 -0.015274318 0.052450147 -0.117567073 0.486284217 0.236002106 -0.240717891 -0.009951287 0.241865403 0.869116787
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 11 0
# 0 1 1
# 0 3 1
# 0 4 1
# 1 17 1

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13_2_253623 Dupes Run TOTOPOL

CIF file