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CIF file

# This CIF file was created by TO_anneal version 1.009

data_70_2_669669_bgbmin.cif
# energy = 0.645035
#FD = 20.86 T-atoms/1000 Angstroms^3

_cell_length_a           34.0315
_cell_length_b           9.3448
_cell_length_c           7.2355
_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 0.02686 0.09538 0.17902
O O_11_1 0.00000 0.00000 0.31844
O O_11_2 0.00000 0.13319 1.00000
O O_11_3 0.04042 0.25000 0.25000
O O_12_1 0.06639 0.00000 0.14756
Si Si2 0.10175 0.00000 0.00000
O O_22_1 0.12500 0.12500 0.12500

_iza_sc_Energy_eV_TO2 = 0.645035

_iza_sc_FrameworkDensity = 20.860323

_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 34.031513048 9.344760003 7.235537402 0.026860657 0.095379282 0.179018031 0.101749860 0.318438350 0.133194738 0.040417496 0.066388622 0.000000496 0.147556112 0.645035330
# Graph Descriptor
# 70
# 2
# 0 5 
# 5
# 0 3 0
# 0 8 0
# 0 14 0
# 0 0 1
# 1 16 1

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70_2_669669 Dupes Run TOTOPOL

CIF file