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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625662_bgbmin.cif
# energy = 0.899233
#FD = 25.21 T-atoms/1000 Angstroms^3

_cell_length_a           10.5003
_cell_length_b           4.7422
_cell_length_c           6.6664
_cell_angle_alpha        123.4786
_cell_angle_beta         143.6634
_cell_angle_gamma        55.2392
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00708 0.24077
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.20642 0.00923 -0.35764
O O_12_2 -0.16873 -0.23393 1.00707
O O_12_3 -0.18509 0.38035 1.17000
Si Si2 0.31547 0.28419 0.00000
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.899233

_iza_sc_FrameworkDensity = 25.212121

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 10.500325288 4.742166259 6.666401274 2.155107605 2.507399209 0.964106049 0.000000191 0.007078345 0.240768319 0.315473025 0.284186413 0.000002788 0.206423155 0.009227350 -0.357642635 -0.168732757 -0.233931262 1.007073608 -0.185088938 0.380349739 1.169999682 0.899232719
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 9 1
# 0 12 1
# 1 18 1

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2_2_625662 Dupes Run TOTOPOL

CIF file