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CIF file

# This CIF file was created by TO_anneal version 1.009

data_50_2_143889_bgbmin.cif
# energy = 0.869500
#FD = 30.81 T-atoms/1000 Angstroms^3

_cell_length_a           8.2658
_cell_length_b           8.5965
_cell_length_c           7.3086
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P b a n:1'
_symmetry_Int_Tables_number 50

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15000 0.42264 0.15398
O O_11_1 0.50000 0.13458 0.00000
O O_12_1 0.34493 0.37673 0.14084
O O_12_2 0.11404 0.27181 0.26125
O O_12_3 0.36237 0.07404 0.30371
Si Si2 0.43295 0.25667 0.30759
O O_22_1 0.00000 0.16654 0.50000

_iza_sc_Energy_eV_TO2 = 0.869500

_iza_sc_FrameworkDensity = 30.808965

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 71 108 153 203 258 321 388 468 552 637 736 
1 4 11 24 45 71 108 153 203 258 321 388 468 552 637 736

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 20 8.265825754 8.596514174 7.308600851 0.150001559 0.422644213 0.153980005 0.432948533 0.256669612 0.307589132 0.134584474 0.344928766 0.376729216 0.140844398 0.114039274 0.271811025 0.261249905 0.362367639 0.074043162 0.303713960 0.166537424 0.869500154
# Graph Descriptor
# 50
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 24 1
# 0 25 1
# 1 8 1

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50_2_143889 Dupes Run TOTOPOL

CIF file