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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_624384_bgbmin.cif
# energy = 0.011387
#FD = 20.29 T-atoms/1000 Angstroms^3

_cell_length_a           7.0466
_cell_length_b           14.3977
_cell_length_c           4.8913
_cell_angle_alpha        154.3126
_cell_angle_beta         109.3139
_cell_angle_gamma        78.4426
_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 0.03875 0.24568 0.54470
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.13106 0.25022 0.29208
O O_12_2 0.20317 0.41489 0.26212
O O_12_3 0.17800 0.67825 1.36335
Si Si2 0.25363 0.46072 0.72914
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.011387

_iza_sc_FrameworkDensity = 20.291875

_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 7.046585827 14.397695972 4.891341452 2.693262676 1.907886734 1.369081308 0.038748522 0.245678653 0.544696672 0.253628559 0.460721731 0.729135501 0.131059102 0.250224588 0.292077189 0.203173678 0.414892930 0.262116516 0.178000506 0.678246610 1.363347367 0.011387291
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 1 1
# 0 14 1
# 1 23 1

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2_2_624384 Dupes Run TOTOPOL

CIF file