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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_652887_bgbmin.cif
# energy = 0.247366
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           10.8210
_cell_length_b           4.1152
_cell_length_c           6.0158
_cell_angle_alpha        92.9435
_cell_angle_beta         153.3490
_cell_angle_gamma        87.4159
_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 0.13106 0.22227 0.52656
O O_11_1 0.00000 0.50000 0.50000
O O_12_1 0.26223 0.42306 0.52864
O O_12_2 0.10229 0.03738 -0.04919
O O_12_3 0.38510 1.00677 1.03472
Si Si2 0.37940 0.23744 0.49163
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.247366

_iza_sc_FrameworkDensity = 33.332377

_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 10.821016100 4.115235753 6.015755498 1.622169514 2.676445759 1.525696094 0.131056529 0.222267386 0.526558197 0.379397930 0.237438684 0.491626618 0.262231082 0.423056559 0.528637406 0.102290544 0.037375115 -0.049186860 0.385103912 1.006773106 1.034717265 0.247365524
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 13 0
# 0 0 1
# 0 9 1
# 0 20 1
# 1 22 1

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2_2_652887 Dupes Run TOTOPOL

CIF file