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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651117_bgbmin.cif
# energy = 0.022585
#FD = 20.47 T-atoms/1000 Angstroms^3

_cell_length_a           8.1340
_cell_length_b           12.7177
_cell_length_c           7.0910
_cell_angle_alpha        160.0591
_cell_angle_beta         124.2857
_cell_angle_gamma        51.5860
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05680 0.00315 0.32040
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.24419 0.15940 0.67787
O O_12_2 0.13437 0.63497 0.66449
O O_12_3 0.15116 0.77884 0.55757
Si Si2 0.25815 0.51446 0.34299
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.022585

_iza_sc_FrameworkDensity = 20.467939

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 8.134005581 12.717694923 7.090981216 2.793557431 2.169194804 0.900345496 0.056797040 0.003152727 0.320398483 0.258152945 0.514456038 0.342991542 0.244185689 0.159396383 0.677873051 0.134374817 0.634974575 0.664487459 0.151157717 0.778841263 0.557565460 0.022584516
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 8 1
# 0 13 1
# 1 22 1

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2_2_651117 Dupes Run TOTOPOL

CIF file