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CIF file

# This CIF file was created by TO_anneal version 1.007

data_1_1_4_bgbmin.cif
# energy = 0.200279
#FD = 29.35 T-atoms/1000 Angstroms^3

_cell_length_a           5.2124
_cell_length_b           5.2140
_cell_length_c           4.4143
_cell_angle_alpha        147.7973
_cell_angle_beta         147.7937
_cell_angle_gamma        44.2738
_symmetry_space_group_name_H-M  'P 1'
_symmetry_Int_Tables_number 1

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.00000
O O_11_1 0.00020 0.50009 0.30084
O O_11_2 0.49964 0.00018 0.69942

_iza_sc_Energy_eV_TO2 = 0.200279

_iza_sc_FrameworkDensity = 29.347638

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

#MMJT_TO_anneal_parms 12 5.212373782 5.213967143 4.414298594 2.579549247 2.579486626 0.772724287 0.000203933 0.500093180 0.300837281 0.499636427 0.000184615 0.699418506 0.200278672
# Graph Descriptor
# 1
# 1
# 0 
# 2
# 0 4 0
# 0 10 0

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1_1_4 Dupes Run TOTOPOL

CIF file