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CIF file

# This CIF file was created by TO_anneal version 1.009

data_113_2_642_bgbmin.cif
# energy = 0.065050
#FD = 25.07 T-atoms/1000 Angstroms^3

_cell_length_a           11.7995
_cell_length_b           11.7995
_cell_length_c           4.5837
_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 0.00070 0.17505 0.12571
O O_11_1 0.11276 0.11178 0.00069
O O_12_1 0.00032 0.19149 0.48080
O O_12_2 0.00122 0.30205 0.00000
Si Si2 0.00016 0.31779 0.64497
O O_22_1 0.11172 0.38828 0.54689
O O_22_2 0.38735 0.11265 0.44898

_iza_sc_Energy_eV_TO2 = 0.065050

_iza_sc_FrameworkDensity = 25.071374

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 21 11.799462697 4.583712694 0.000701397 0.175048550 0.125707142 0.000157778 0.317787726 0.644971174 0.112759222 0.111780715 0.000689287 0.000323060 0.191492643 0.480796719 0.001219492 0.302046259 0.000001565 0.388279610 0.546885499 0.112645618 0.448976368 0.065050019
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 12 0
# 0 0 1
# 0 2 1
# 1 36 1
# 1 42 1

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113_2_642 Dupes Run TOTOPOL

CIF file