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CIF file

# This CIF file was created by TO_anneal version 1.009

data_4_2_164_bgbmin.cif
# energy = 0.276197
#FD = 26.22 T-atoms/1000 Angstroms^3

_cell_length_a           7.3497
_cell_length_b           4.5442
_cell_length_c           5.9576
_cell_angle_alpha        90.0000
_cell_angle_beta         129.9416
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21'
_symmetry_Int_Tables_number 4

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17216 0.00000 0.20193
O O_11_1 0.00000 0.26738 0.04960
O O_12_1 0.40853 0.12975 0.25517
O O_12_2 0.20965 0.00000 0.50000
Si Si2 0.55398 0.34710 0.19140
O O_22_1 0.40306 0.63766 0.00000

_iza_sc_Energy_eV_TO2 = 0.276197

_iza_sc_FrameworkDensity = 26.220340

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 21 7.349658250 4.544174001 5.957643389 2.267908620 0.172163661 0.201932323 0.553982812 0.347102099 0.191398076 0.000002756 0.267377441 0.049603351 0.408526570 0.129750787 0.255168108 0.209651454 0.000001369 0.499999962 0.403060943 0.637656976 0.000004359 0.276196794
# Graph Descriptor
# 4
# 2
# 0 0 
# 4
# 0 9 0
# 0 0 1
# 0 16 1
# 1 13 1

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4_2_164 Dupes Run TOTOPOL

CIF file