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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_7611_bgbmin.cif
# energy = 0.927501
#FD = 28.98 T-atoms/1000 Angstroms^3

_cell_length_a           10.0346
_cell_length_b           10.0346
_cell_length_c           5.4835
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.20809 0.10896
O O_11_1 0.12119 0.12522 0.00000
O O_12_1 0.40049 0.16632 0.49973
O O_12_2 0.00271 0.21350 0.40970
Si Si2 0.49998 0.12924 0.02153
O O_22_1 0.09745 0.41335 0.23444

_iza_sc_Energy_eV_TO2 = 0.927501

_iza_sc_FrameworkDensity = 28.977494

_iza_sc_avgTD10 = 1305.500

loop_
_iza_sc_CoordinationSequence
1 4 11 27 50 86 127 168 222 284 353 417 508 602 675 785 
1 4 12 27 52 82 115 162 217 272 334 426 480 571 690 777

loop_
_iza_sc_VertexSymbols
4.6_{5}.7_{2}.7_{2}.7_{2}.7_{2}
6.6.6.6.6_{3}.6_{3}

#MMJT_TO_anneal_parms 20 10.034636857 5.483474623 0.000002005 0.208085369 0.108959069 0.499975048 0.129235654 0.021532756 0.121192277 0.125224255 0.000000165 0.400493590 0.166318622 0.499732190 0.002708219 0.213495846 0.409697581 0.097445698 0.413345775 0.234436098 0.927501155
# Graph Descriptor
# 114
# 2
# 0 0 
# 4
# 0 5 0
# 0 9 1
# 0 16 1
# 1 21 1

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114_2_7611 Dupes Run TOTOPOL

CIF file