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CIF file

# This CIF file was created by TO_anneal version 1.006

data_10_2_479_bgbmin.cif
# energy = 0.227181
#FD = 25.76 T-atoms/1000 Angstroms^3

_cell_length_a           5.4395
_cell_length_b           7.5501
_cell_length_c           9.2039
_cell_angle_alpha        90.0000
_cell_angle_beta         124.7448
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24377 0.19929 0.00003
O O_11_1 0.00000 0.32157 1.00000
O O_11_2 0.50000 0.30464 1.00000
O O_11_3 0.32285 0.00000 0.09345
O O_12_1 0.03295 0.17339 0.78783
Si Si2 0.14486 0.29451 0.38917
O O_22_1 0.00000 0.25538 0.50000
O O_22_2 0.50000 0.24866 0.50000
O O_22_3 0.08926 0.50000 0.32921

_iza_sc_Energy_eV_TO2 = 0.227181

_iza_sc_FrameworkDensity = 25.756668

_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 5.439539452 7.550115668 9.203899047 2.177207023 0.243772299 0.199285487 0.000029016 0.144861500 0.294507188 0.389173352 0.321571877 0.304644740 0.322847853 0.093450694 0.032954118 0.173386013 0.787826978 0.255380197 0.248661629 0.089257514 0.329206412 0.227180898
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 21 0
# 0 3 1
# 1 4 1
# 1 7 1
# 1 24 1

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10_2_479 Dupes Run TOTOPOL

CIF file