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CIF file

# This CIF file was created by TO_anneal version 1.007

data_70-2_1_139_bgbmin.cif
# energy = 1.005378
#FD = 28.82 T-atoms/1000 Angstroms^3

_cell_length_a           18.8207
_cell_length_b           15.5880
_cell_length_c           3.7851
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04872 -0.05034 0.67960
O O_11_1 0.12500 0.00010 0.62500
O O_11_2 0.01905 -0.12500 0.37500
O O_11_3 0.08201 -0.12500 0.87500
O O_11_4 0.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 1.005378

_iza_sc_FrameworkDensity = 28.816490

_iza_sc_avgTD10 = 1293.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 73 119 163 212 282 368 439 516 626 744 843

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{20}

#MMJT_TO_anneal_parms 9 18.820657575 15.588038667 3.785145984 0.048718996 -0.050338184 0.679602999 0.000103963 0.019046498 0.082006499 1.005377613
# Graph Descriptor
# 70-2
# 1
# 0 
# 4
# 0 9 0
# 0 10 0
# 0 11 0
# 0 16 0

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70-2_1_139 Dupes Run TOTOPOL

CIF file