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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_607_bgbmin.cif
# energy = 0.067320
#FD = 19.72 T-atoms/1000 Angstroms^3

_cell_length_a           11.1273
_cell_length_b           5.4708
_cell_length_c           7.5949
_cell_angle_alpha        90.0000
_cell_angle_beta         118.6785
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06656 0.24997 0.24181
O O_11_1 0.00000 0.25048 1.00000
O O_11_2 0.01944 0.00000 0.31017
O O_11_3 0.01992 0.50000 0.31078
O O_12_1 0.23182 0.24946 0.34120
Si Si2 0.35783 0.24990 0.29125
O O_22_1 0.50000 0.24992 0.50000
O O_22_2 0.34993 0.00000 0.16786
O O_22_3 0.34998 0.50000 0.16835

_iza_sc_Energy_eV_TO2 = 0.067320

_iza_sc_FrameworkDensity = 19.722657

_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 
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
4.4.4.4.0.0

#MMJT_TO_anneal_parms 23 11.127328873 5.470826260 7.594856842 2.071330701 0.066563128 0.249968229 0.241806740 0.357832186 0.249901835 0.291251105 0.250480189 0.019435043 0.310165534 0.019916233 0.310777727 0.231823183 0.249464956 0.341201140 0.249919032 0.349928643 0.167859172 0.349975662 0.168350823 0.067320291
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 21 0
# 0 24 0
# 0 0 1
# 1 7 1
# 1 21 1
# 1 24 1

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10_2_607 Dupes Run TOTOPOL

CIF file