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CIF file

# This CIF file was created by TO_anneal version 1.007

data_15_1_10_bgbmin.cif
# energy = 1.107902
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.8298
_cell_length_b           4.1893
_cell_length_c           12.8188
_cell_angle_alpha        90.0000
_cell_angle_beta         112.2831
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32035 0.40822 0.12638
O O_11_1 0.00000 0.27935 0.13599
O O_11_2 0.50000 0.24544 0.25000
O O_11_3 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 1.107902

_iza_sc_FrameworkDensity = 33.333317

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 11 4.829826571 4.189288572 12.818790538 1.959710445 0.320350802 0.408215958 0.126383989 0.000000227 0.279353628 0.135988901 0.245441691 1.107902082
# Graph Descriptor
# 15
# 1
# 0 
# 3
# 0 1 0
# 0 6 0
# 0 17 0

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15_1_10 Dupes Run TOTOPOL

CIF file