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CIF file

# This CIF file was created by TO_anneal version 1.006

data_113_2_585_bgbmin.cif
# energy = 0.886284
#FD = 29.45 T-atoms/1000 Angstroms^3

_cell_length_a           8.9939
_cell_length_b           8.9939
_cell_length_c           6.7159
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12807 0.15339 0.00000
O O_11_1 0.00003 0.15276 0.13714
O O_11_2 0.26731 0.23269 0.08906
O O_12_1 0.04421 0.24597 0.81978
Si Si2 0.24689 0.00000 0.41969
O O_22_1 0.14421 0.14051 0.50717
O O_22_2 0.09486 0.40514 0.48989

_iza_sc_Energy_eV_TO2 = 0.886284

_iza_sc_FrameworkDensity = 29.452399

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 21 8.993875725 6.715920518 0.128072054 0.153386966 0.000000516 0.246888028 0.000002624 0.419692473 0.000027459 0.152757484 0.137142377 0.232686809 0.089055847 0.044210541 0.245965473 0.819781042 0.144212077 0.140514449 0.507174339 0.405136131 0.489887400 0.886284225
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 12 0
# 0 36 0
# 0 18 1
# 1 13 1
# 1 39 1

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113_2_585 Dupes Run TOTOPOL

CIF file