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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_4_1546_bgbmin.cif
# energy = 0.004994
#FD = 17.55 T-atoms/1000 Angstroms^3

_cell_length_a           13.4524
_cell_length_b           13.4524
_cell_length_c           20.1470
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22708 0.38681 0.07697
O O_11_1 0.19248 0.38719 0.00000
O O_11_2 0.23205 0.50000 0.10434
O O_11_3 0.33590 0.33590 0.08338
O O_12_1 0.14739 0.32420 0.12030
Si Si2 0.11689 0.28011 0.19219
O O_22_1 0.00000 0.25155 0.19208
O O_22_2 0.18124 0.18124 0.20770
O O_23_1 0.13796 0.36251 0.24921
Si Si3 0.21815 0.38429 0.30759
O O_33_1 0.25116 0.50000 0.30492
O O_33_2 0.31513 0.31513 0.29675
O O_34_1 0.16881 0.36057 0.37910
Si Si4 0.11377 0.27621 0.42281
O O_44_1 0.11441 0.30943 0.50000
O O_44_2 0.00000 0.26414 0.39760
O O_44_3 0.17121 0.17121 0.41450

_iza_sc_Energy_eV_TO2 = 0.004994

_iza_sc_FrameworkDensity = 17.553603

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448 
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.6.4.8_{3}.6.8
4.6.4.8_{3}.6.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 43 13.452444545 20.147040952 0.227082096 0.386811919 0.076968070 0.116887221 0.280110361 0.192186549 0.218152220 0.384289918 0.307590397 0.113770058 0.276207356 0.422814595 0.192479895 0.387187124 0.232049089 0.104339542 0.335901475 0.083380033 0.147391124 0.324202997 0.120302649 0.251546684 0.192076004 0.181241988 0.207697114 0.137960851 0.362512837 0.249206904 0.251156811 0.304922535 0.315125325 0.296746196 0.168807361 0.360569142 0.379097055 0.114413773 0.309429749 0.264138014 0.397599730 0.171211323 0.414502152 0.004994262
# Graph Descriptor
# 123
# 4
# 0 0 0 0 
# 13
# 0 28 0
# 0 39 0
# 0 44 0
# 0 0 1
# 1 40 1
# 1 44 1
# 1 0 2
# 2 39 2
# 2 44 2
# 2 0 3
# 3 29 3
# 3 40 3
# 3 44 3

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123_4_1546 Dupes Run TOTOPOL

CIF file