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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_38928_bgbmin.cif
# energy = 0.761508
#FD = 24.07 T-atoms/1000 Angstroms^3

_cell_length_a           14.7417
_cell_length_b           8.9523
_cell_length_c           21.3094
_cell_angle_alpha        90.0000
_cell_angle_beta         173.2118
_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 0.38869 0.09680 0.32618
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.34616 0.12546 0.00087
O O_12_2 0.00463 0.00068 0.11737
O O_12_3 0.01430 0.23838 0.56960
Si Si2 0.47531 0.11357 0.16583
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.761508

_iza_sc_FrameworkDensity = 24.066963

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 14.741652570 8.952316879 21.309391295 3.023116073 0.388692933 0.096802954 0.326177338 0.475309983 0.113567506 0.165826661 0.346161840 0.125461662 0.000867132 0.004629416 0.000682120 0.117372418 0.014295468 0.238379075 0.569596027 0.761507557
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 4 1
# 0 9 1
# 0 23 1
# 1 16 1

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14_2_38928 Dupes Run TOTOPOL

CIF file