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CIF file

# This CIF file was created by TO_anneal version 1.009

data_9_2_412_bgbmin.cif
# energy = 0.078516
#FD = 24.19 T-atoms/1000 Angstroms^3

_cell_length_a           9.5612
_cell_length_b           8.8517
_cell_length_c           13.7798
_cell_angle_alpha        90.0000
_cell_angle_beta         163.5240
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c'
_symmetry_Int_Tables_number 9

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.17927 0.00000
O O_11_1 0.03752 0.25000 0.13272
O O_12_1 0.50470 0.21501 0.27703
O O_12_2 0.00001 0.00000 0.01234
Si Si2 0.00000 0.17686 0.54473
O O_22_1 0.47058 0.21857 0.92719

_iza_sc_Energy_eV_TO2 = 0.078516

_iza_sc_FrameworkDensity = 24.186761

_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 20 9.561228362 8.851734106 13.779765793 2.854031398 0.179271772 0.000000625 0.176862414 0.544727962 0.037520710 0.249999606 0.132721168 0.504696986 0.215006885 0.277026213 0.000008151 0.000000463 0.012340403 0.470575066 0.218571319 0.927188102 0.078516416
# Graph Descriptor
# 9
# 2
# 0 0 
# 4
# 0 15 0
# 0 3 1
# 0 10 1
# 1 15 1

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9_2_412 Dupes Run TOTOPOL

CIF file