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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_88_bgbmin.cif
# energy = 1.902586
#FD = 26.81 T-atoms/1000 Angstroms^3

_cell_length_a           10.2627
_cell_length_b           10.2627
_cell_length_c           10.2627
_cell_angle_alpha        117.3723
_cell_angle_beta         117.3723
_cell_angle_gamma        117.3723
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.95719 0.54777 0.37331
O O_11_1 1.11445 0.85579 0.34958
O O_11_2 0.85383 0.64617 0.25000
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 1.902586

_iza_sc_FrameworkDensity = 26.812012

_iza_sc_avgTD10 = 1029.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 39 63 97 133 170 217 271 325 386 458 533 607

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.12.7_{3}.7_{5}

#MMJT_TO_anneal_parms 9 10.262675735 2.048533487 0.957190442 0.547770350 0.373307193 1.114447365 0.855785400 0.349578970 0.646167597 1.902585827
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 10 0
# 0 47 0
# 0 49 0

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167-2_1_88 Dupes Run TOTOPOL

CIF file