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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_30780_bgbmin.cif
# energy = 0.894652
#FD = 29.14 T-atoms/1000 Angstroms^3

_cell_length_a           11.9055
_cell_length_b           9.9758
_cell_length_c           4.9152
_cell_angle_alpha        90.0000
_cell_angle_beta         151.9497
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26431 0.02790 0.70167
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.34579 0.16559 0.00003
O O_12_2 0.24952 0.00001 0.99993
Si Si2 0.62770 0.15601 0.64913
O O_22_1 0.68009 0.24998 0.99979

_iza_sc_Energy_eV_TO2 = 0.894652

_iza_sc_FrameworkDensity = 29.142650

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650 
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.8_{4}.5.8_{4}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 19 11.905543705 9.975787624 4.915174698 2.652022604 0.264307827 0.027904329 0.701674908 0.627699610 0.156011174 0.649132068 0.345793139 0.165593651 0.000026255 0.249521801 0.000012829 0.999926116 0.680088377 0.249976313 0.999792086 0.894651875
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 14 0
# 0 1 1
# 0 14 1
# 1 18 1

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14_2_30780 Dupes Run TOTOPOL

CIF file