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CIF file

# This CIF file was created by TO_anneal version 1.009

data_17_2_19726_bgbmin.cif
# energy = 0.552561
#FD = 26.41 T-atoms/1000 Angstroms^3

_cell_length_a           4.4496
_cell_length_b           7.2495
_cell_length_c           9.3909
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19377 0.00000 0.15822
O O_11_1 0.00000 0.14997 0.25000
O O_11_2 0.50000 0.00001 0.25000
O O_11_3 0.31745 0.00000 1.00000
O O_12_1 0.01225 0.18741 0.61612
Si Si2 0.20614 0.37912 0.64683
O O_22_1 0.00000 0.49995 0.75000
O O_22_2 0.50000 0.34930 0.75000
O O_22_3 0.27758 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.552561

_iza_sc_FrameworkDensity = 26.408948

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620 
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 18 4.449611004 7.249491167 9.390945426 0.193770420 0.000002983 0.158222218 0.206141991 0.379124372 0.646831985 0.149966248 0.000012766 0.317451546 0.012245605 0.187408283 0.616121149 0.499949958 0.349302704 0.277579852 0.552560993
# Graph Descriptor
# 17
# 2
# 0 0 
# 7
# 0 11 0
# 0 13 0
# 0 15 0
# 0 4 1
# 1 12 1
# 1 14 1
# 1 19 1

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17_2_19726 Dupes Run TOTOPOL

CIF file