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CIF file

# This CIF file was created by TO_anneal version 1.009

data_126_2_75012_bgbmin.cif
# energy = 0.032695
#FD = 17.80 T-atoms/1000 Angstroms^3

_cell_length_a           14.4194
_cell_length_b           14.4194
_cell_length_c           8.6447
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n n c:1'
_symmetry_Int_Tables_number 126

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00037 0.14612 0.18641
O O_11_1 0.09214 0.09167 0.24641
O O_11_2 0.14829 0.00000 0.00000
O O_12_1 0.00078 0.25098 0.25000
Si Si2 0.49960 0.14382 0.18733
O O_22_1 0.14393 0.50000 0.00000
O O_22_2 0.09218 0.40839 0.24998

_iza_sc_Energy_eV_TO2 = 0.032695

_iza_sc_FrameworkDensity = 17.803456

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502 
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.4.8_{2}
4.8_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 19 14.419389967 8.644739114 0.000369632 0.146120533 0.186414574 0.499599927 0.143818529 0.187331368 0.092138828 0.091673270 0.246410080 0.148294599 0.000783986 0.250977955 0.249999534 0.143929968 0.092184634 0.408388021 0.249981134 0.032695019
# Graph Descriptor
# 126
# 2
# 0 0 
# 5
# 0 5 0
# 0 9 0
# 0 18 1
# 1 10 1
# 1 23 1

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126_2_75012 Dupes Run TOTOPOL

CIF file