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CIF file

# This CIF file was created by TO_anneal version 1.009

data_70_2_692411_bgbmin.cif
# energy = 0.765864
#FD = 18.97 T-atoms/1000 Angstroms^3

_cell_length_a           34.3093
_cell_length_b           8.2515
_cell_length_c           8.9371
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d d d:1'
_symmetry_Int_Tables_number 70

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02788 0.14996 0.10504
O O_11_1 0.00000 0.00000 0.15583
O O_11_2 0.00000 0.25000 1.00000
O O_11_3 0.04103 0.25000 0.25000
O O_12_1 0.06592 0.11877 0.00000
Si Si2 0.10319 0.00000 1.00000
O O_22_1 0.12500 0.12500 0.12500

_iza_sc_Energy_eV_TO2 = 0.765864

_iza_sc_FrameworkDensity = 18.971432

_iza_sc_avgTD10 = 963.333

loop_
_iza_sc_CoordinationSequence
1 4 9 19 33 53 81 114 160 214 266 322 390 458 526 608 
1 4 10 17 30 58 88 124 166 214 270 334 388 455 536 620

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.5
4_{2}.5.5.5.12_{16}.12_{16}

#MMJT_TO_anneal_parms 13 34.309286125 8.251539668 8.937055284 0.027877263 0.149955431 0.105042126 0.103192142 0.155829621 0.249999969 0.041027457 0.065916174 0.118769919 0.000002014 0.765864427
# Graph Descriptor
# 70
# 2
# 0 7 
# 5
# 0 3 0
# 0 8 0
# 0 14 0
# 0 2 1
# 1 18 1

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70_2_692411 Dupes Run TOTOPOL

CIF file