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CIF file

# This CIF file was created by TO_anneal version 1.009

data_70_2_231639_bgbmin.cif
# energy = 0.965952
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           19.8153
_cell_length_b           13.9740
_cell_length_c           6.9341
_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 0.02089 0.10558 0.76123
O O_11_1 0.00000 0.00000 0.69202
O O_12_1 0.05430 0.15432 0.57268
O O_12_2 0.04465 0.17571 0.12810
O O_12_3 0.09132 0.06270 0.85874
Si Si2 0.09471 0.24143 0.50994
O O_22_1 0.11170 0.25000 0.75000

_iza_sc_Energy_eV_TO2 = 0.965952

_iza_sc_FrameworkDensity = 33.332660

_iza_sc_avgTD10 = 1601.500

loop_
_iza_sc_CoordinationSequence
1 4 11 27 60 98 143 205 268 347 433 544 635 761 886 1027 
1 4 11 27 57 98 147 204 266 352 439 527 656 756 875 1043

loop_
_iza_sc_VertexSymbols
4.6.6.6.8.8_{2}
4.6.6.6.8.8

#MMJT_TO_anneal_parms 20 19.815314919 13.974018808 6.934061754 0.020887196 0.105584872 0.761233867 0.094709167 0.241427405 0.509937667 0.692024603 0.054304339 0.154324360 0.572678850 0.044647860 0.175711087 0.128097674 0.091315388 0.062700714 0.858742829 0.111701024 0.965951922
# Graph Descriptor
# 70
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 6 1
# 0 17 1
# 1 15 1

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70_2_231639 Dupes Run TOTOPOL

CIF file