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CIF file

# This CIF file was created by TO_anneal version 1.009

data_18_2_1645_bgbmin.cif
# energy = 0.791990
#FD = 26.63 T-atoms/1000 Angstroms^3

_cell_length_a           7.5311
_cell_length_b           8.4888
_cell_length_c           4.6985
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15497 0.17692 0.70715
O O_12_1 0.29731 0.09445 0.53665
O O_12_2 0.14420 0.07974 0.99999
O O_12_3 0.00000 0.14299 0.47526
O O_12_4 0.19962 0.36285 0.75826
Si Si2 0.15796 0.00000 0.32440

_iza_sc_Energy_eV_TO2 = 0.791990

_iza_sc_FrameworkDensity = 26.633473

_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 21 7.531138542 8.488802394 4.698455538 0.154966869 0.176920852 0.707147647 0.157958360 0.000002796 0.324402415 0.297314621 0.094450446 0.536647231 0.144197302 0.079744306 0.999993191 0.000001816 0.142986024 0.475257488 0.199620964 0.362845924 0.758258474 0.791990094
# Graph Descriptor
# 18
# 2
# 0 0 
# 4
# 0 0 1
# 0 1 1
# 0 3 1
# 0 16 1

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18_2_1645 Dupes Run TOTOPOL

CIF file