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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_628083_bgbmin.cif
# energy = 0.762559
#FD = 27.22 T-atoms/1000 Angstroms^3

_cell_length_a           12.3038
_cell_length_b           13.0493
_cell_length_c           7.2004
_cell_angle_alpha        160.8635
_cell_angle_beta         153.1581
_cell_angle_gamma        23.2541
_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 0.13805 0.25634 0.58317
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.23943 0.11409 0.28476
O O_12_2 -0.09683 0.69617 -0.01851
O O_12_3 0.59089 0.75601 0.91608
Si Si2 0.27172 0.99969 0.92456
O O_22_1 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.762559

_iza_sc_FrameworkDensity = 27.215884

_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 12.303818784 13.049276285 7.200402762 2.807597674 2.673112593 0.405860896 0.138050798 0.256344392 0.583165430 0.271722897 0.999690699 0.924557923 0.239427946 0.114086751 0.284755558 -0.096833082 0.696172003 -0.018514049 0.590886380 0.756006478 0.916079847 0.762558632
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 8 1
# 0 17 1
# 0 23 1
# 1 16 1

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2_2_628083 Dupes Run TOTOPOL

CIF file