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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_47702_bgbmin.cif
# energy = 0.498225
#FD = 23.32 T-atoms/1000 Angstroms^3

_cell_length_a           6.6394
_cell_length_b           9.3077
_cell_length_c           7.2987
_cell_angle_alpha        90.0000
_cell_angle_beta         49.5288
_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 0.22194 0.07341 0.13415
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 0.11718 0.10478 0.00000
O O_12_2 1.00000 0.04514 0.69103
O O_12_3 0.24568 0.23195 0.20193
Si Si2 0.22136 0.09561 0.71893
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.498225

_iza_sc_FrameworkDensity = 23.315305

_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 6.639395586 9.307664600 7.298733378 0.864441310 0.221936159 0.073406474 0.134147679 0.221358630 0.095613503 0.718930775 0.117177715 0.104775691 0.000000002 0.999999831 0.045141770 0.691030606 0.245676808 0.231951795 0.201925173 0.498225346
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 12 0
# 0 2 1
# 0 10 1
# 0 19 1
# 1 13 1

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14_2_47702 Dupes Run TOTOPOL

CIF file