Datasets:
Jamie1701
/
spliced_dataset_split

Dataset card Data Studio Files
xet
 Community
1
pretty_formula
stringlengths
4
14
CIF
stringlengths
825
3.16k
matches_count_scaled
float64
0
1
Database
stringclasses
1 value
Reduced Formula
stringclasses
1 value
split
stringclasses
3 values
source
stringclasses
2 values
space_group
stringclasses
15 values
Material ID
int64
0
6.01k
contains_Boron
bool
2 classes
__index_level_0__
int64
0
6.18k
Ta4 V4 Pb2 N6
data_[Ta4V4Pb2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0259] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
4,844
false
3,878
Mn4 Si2 Mo2 C4
data_[Mn4Si2Mo2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0097] _cell_length_b [3...
0.218029
N/A
N/A
test
original data
P6_3/mmc
4,585
false
6,029
Ti2 In2 W4 C4
data_[Ti2In2W4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0308] _cell_length_b [3.0...
0.792398
N/A
N/A
test
original data
P6_3/mmc
5,754
false
6,150
Zr4 Nb4 Cd2 C6
data_[Zr4Nb4Cd2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2697] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
4,232
false
3,389
Hf2 Nb2 P2 C2
data_[Hf2Nb2P2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3316] _cell_length_b [3.331...
0.797277
N/A
N/A
train
original data
P6_3mc
431
false
343
Nb8 Pb2 N6
data_[Nb8Pb2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2388] _cell_length_b [3.2388] _cell_length_c [24.0393] ...
0.297599
N/A
N/A
train
original data
P6_3/mmc
5,270
false
4,220
Mn2 Al2 W2 C2
data_[Mn2Al2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [2.9646] _cell_length_b [2.964...
0.213906
N/A
N/A
train
original data
P6_3mc
1,777
false
1,412
Hf2 Ti2 Pb2 N2
data_[Hf2Ti2Pb2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3079] _cell_length_b [3.3...
1
N/A
N/A
train
original data
P6_3mc
604
false
472
Ti4 Ge2 Mo2 N4
data_[Ti4Ge2Mo2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0562] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
2,083
false
5,798
Al2 Mo8 N6
data_[Al2Mo8N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8323] _cell_length_b [2.8323] _cell_length_c [26.3998] ...
0.307412
N/A
N/A
train
original data
P6_3/mmc
5,770
false
4,620
Zr2 Ta2 P2 N2
data_[Zr2Ta2P2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3343] _cell_length_b [3.334...
1
N/A
N/A
train
original data
P6_3mc
384
false
308
Hf4 Nb2 Si2 C4
data_[Hf4Nb2Si2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2503] _cell_length_b [3...
0.795619
N/A
N/A
train
original data
P6_3/mmc
114
false
93
Zr2 Ti4 Al2 C4
data_[Zr2Ti4Al2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1807] _cell_length_b [3...
0.787379
N/A
N/A
train
original data
P6_3/mmc
4,265
false
3,417
Hf8 Al2 C6
data_[Hf8Al2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2932] _cell_length_b [3.2932] _cell_length_c [24.9805] ...
0.19983
N/A
N/A
train
original data
P6_3/mmc
1,915
false
1,524
Ti2 Mn2 Ga2 C2
data_[Ti2Mn2Ga2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [2.9748] _cell_length_b [2.9...
0.19983
N/A
N/A
train
original data
P6_3mc
3,241
false
2,594
V2 In2 Mo2 C2
data_[V2In2Mo2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0770] _cell_length_b [3.077...
0.794241
N/A
N/A
train
original data
P6_3mc
4,510
false
3,618
Zr2 Al2 V4 C4
data_[Zr2Al2V4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0621] _cell_length_b [3.0...
0.792945
N/A
N/A
test
original data
P6_3/mmc
2,427
false
5,828
Hf2 Cr2 Ga2 N2
data_[Hf2Cr2Ga2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1114] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
4,913
false
3,933
Sc2 Mn2 Al2 N2
data_[Sc2Mn2Al2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0293] _cell_length_b [3.0...
0.30621
N/A
N/A
train
original data
P6_3mc
2,494
false
1,992
In2 Mo2 W2 C2
data_[In2Mo2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1269] _cell_length_b [3.126...
0.798068
N/A
N/A
train
original data
P6_3mc
3,034
false
2,423
Sc4 Si2 W2 C4
data_[Sc4Si2W2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1642] _cell_length_b [3.1...
0.796278
N/A
N/A
test
original data
P6_3/mmc
43
false
5,597
Ti2 Cr4 Cd2 N4
data_[Ti2Cr4Cd2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9040] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
3,437
false
2,754
Tl2 Mo2 W4 N4
data_[Tl2Mo2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8840] _cell_length_b [2.8...
1
N/A
N/A
validation
original data
P6_3/mmc
5,092
false
5,486
Ta4 Mn4 S2 N6
data_[Ta4Mn4S2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1596] _cell_length_b [3.1...
0.268155
N/A
N/A
test
original data
P6_3/mmc
1,715
false
5,767
Nb2 V2 Cd2 N2
data_[Nb2V2Cd2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0703] _cell_length_b [3.070...
1
N/A
N/A
train
original data
P6_3mc
4,282
false
3,431
Al2 Cr2 Mo4 N4
data_[Al2Cr2Mo4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8306] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
5,759
false
4,613
Mn4 Nb4 Cd2 N6
data_[Mn4Nb4Cd2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0374] _cell_length_b [3...
0.30016
N/A
N/A
train
original data
P6_3/mmc
3,092
false
2,471
Zr4 Cr2 Si2 C4
data_[Zr4Cr2Si2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1903] _cell_length_b [3...
0.764625
N/A
N/A
train
original data
P6_3/mmc
4,054
false
3,238
Sc4 Cr2 As2 C4
data_[Sc4Cr2As2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1370] _cell_length_b [3...
0.758069
N/A
N/A
validation
original data
P6_3/mmc
3,492
false
5,317
Zr6 In2 N4
data_[Zr6In2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2714] _cell_length_b [3.2714] _cell_length_c [20.4307] ...
0.248875
N/A
N/A
train
original data
P6_3/mmc
850
false
673
Zr4 Ta2 Cd2 N4
data_[Zr4Ta2Cd2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2109] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,122
false
2,497
Cr10Si6C2
data_[Cr10Si6C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [6.9241] _cell_length_b [6.9241] _cell_length_c [4.7792] ...
0.591136
N/A
null
train
synthetic, MP or NOMAD
P6_3/mcm
107
false
4,871
Mn2 V2 Sn2 C2
data_[Mn2V2Sn2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0821] _cell_length_b [3.082...
0.19983
N/A
N/A
train
original data
P6_3mc
4,702
false
3,766
Mo6 P2 N4
data_[Mo6P2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9394] _cell_length_b [2.9394] _cell_length_c [18.4136] _c...
0.236842
N/A
N/A
train
original data
P6_3/mmc
5
false
4
Hf2 V2 In2 N2
data_[Hf2V2In2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1590] _cell_length_b [3.159...
1
N/A
N/A
train
original data
P6_3mc
1,699
false
1,347
Zr2 Sc4 Ga2 N4
data_[Zr2Sc4Ga2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2319] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
230
false
184
Zr2 Sc4 Cd2 C4
data_[Zr2Sc4Cd2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3199] _cell_length_b [3...
0.79267
N/A
N/A
test
original data
P6_3/mmc
4,857
false
6,057
Sc2 Mn4 P2 C4
data_[Sc2Mn4P2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0791] _cell_length_b [3.0...
0.217401
N/A
N/A
train
original data
P6_3/mmc
5,003
false
4,003
Ti4SnC2
data_[Ti12Sn3C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1351] _cell_length_b [3.1351] _cell_length_c [35.5093] _ce...
0.516001
N/A
null
train
synthetic, MP or NOMAD
R-3m
144
false
4,896
Mn4 Nb4 Pb2 N6
data_[Mn4Nb4Pb2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1676] _cell_length_b [3...
0.236842
N/A
N/A
train
original data
P6_3/mmc
3,349
false
2,684
Ti4 Cr4 Sn2 C6
data_[Ti4Cr4Sn2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0628] _cell_length_b [3...
0.759356
N/A
N/A
test
original data
P6_3/mmc
2,485
false
5,836
Ti2 Nb4 P2 N4
data_[Ti2Nb4P2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1146] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
1,896
false
1,508
Nb4 Si2 Mo2 N4
data_[Nb4Si2Mo2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0169] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
776
false
615
Zr2 Mo2 As2 C2
data_[Zr2Mo2As2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3302] _cell_length_b [3.3...
0.798068
N/A
N/A
train
original data
P6_3mc
3,453
false
2,765
Sc2 Mn4 Sn2 N4
data_[Sc2Mn4Sn2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0554] _cell_length_b [3...
0.236842
N/A
N/A
train
original data
P6_3/mmc
5,020
false
4,017
Nb4 Al2 V4 N6
data_[Nb4Al2V4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9679] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
589
false
458
Hf6 In2 N4
data_[Hf6In2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2100] _cell_length_b [3.2100] _cell_length_c [20.3245] ...
0.294047
N/A
N/A
train
original data
P6_3/mmc
5,884
false
4,709
Ti2 Nb4 Tl2 C4
data_[Ti2Nb4Tl2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1686] _cell_length_b [3...
0.794315
N/A
N/A
validation
original data
P6_3/mmc
2,772
false
5,246
Sc2 Ti4 As2 N4
data_[Sc2Ti4As2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1719] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
747
false
592
Ti4 V4 Ge2 C6
data_[Ti4V4Ge2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0220] _cell_length_b [3.0...
0.797929
N/A
N/A
train
original data
P6_3/mmc
2,861
false
2,286
P2 W6 C4
data_[P2W6C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1185] _cell_length_b [3.1185] _cell_length_c [16.9226] _cel...
0.216982
N/A
N/A
train
original data
P6_3/mmc
5,510
false
4,416
Al2 V4 Cr2 N4
data_[Al2V4Cr2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8627] _cell_length_b [2.8...
1
N/A
N/A
train
original data
P6_3/mmc
698
false
554
Ta2 Ti4 C4 S2
data_[Ta2Ti4C4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2087] _cell_length_b [3.2...
0.793906
N/A
N/A
train
original data
P6_3/mmc
5,571
false
4,463
Mn4 Si2 Mo4 N6
data_[Mn4Si2Mo4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8126] _cell_length_b [2...
0.307118
N/A
N/A
train
original data
P6_3/mmc
3,240
false
2,593
Hf4 Nb2 Ga2 C4
data_[Hf4Nb2Ga2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2622] _cell_length_b [3...
0.792398
N/A
N/A
test
original data
P6_3/mmc
4,093
false
5,985
Sc2 Ta4 Ge2 N4
data_[Sc2Ta4Ge2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0762] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
4,384
false
5,414
Ta4 Tl2 Cr2 N4
data_[Ta4Tl2Cr2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0362] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,752
false
4,607
Ta2 Ti2 C2 S2
data_[Ta2Ti2C2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2552] _cell_length_b [3.255...
0.794584
N/A
N/A
train
original data
P6_3mc
4,367
false
3,497
Mn2 Al2 W4 C4
data_[Mn2Al2W4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9641] _cell_length_b [2.9...
0.19983
N/A
N/A
train
original data
P6_3/mmc
4,669
false
3,740
Ti4 Cd2 Mo2 N4
data_[Ti4Cd2Mo2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0905] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
1,357
false
1,076
Nb4 Mo4 As2 N6
data_[Nb4Mo4As2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1097] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
960
false
765
V4 S2 N2
data_[V4S2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1205] _cell_length_b [3.1205] _cell_length_c [10.6436] _cel...
0.255655
N/A
N/A
train
original data
P6_3/mmc
2,341
false
1,867
Zr4 Tl2 Mo4 N6
data_[Zr4Tl2Mo4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2386] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,253
false
2,605
Hf4 Tl2 Mo4 C6
data_[Hf4Tl2Mo4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1961] _cell_length_b [3...
0.792398
N/A
N/A
validation
original data
P6_3/mmc
2,394
false
5,210
Mn4 V2 As2 C4
data_[Mn4V2As2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9584] _cell_length_b [2.9...
0.211433
N/A
N/A
validation
original data
P6_3/mmc
2,074
false
5,172
Hf2 Zr2 Cd2 N2
data_[Hf2Zr2Cd2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2851] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3mc
4,073
false
3,251
Hf4 Nb4 In2 N6
data_[Hf4Nb4In2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2009] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,595
false
4,481
Ta6 Al2 N4
data_[Ta6Al2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9753] _cell_length_b [2.9753] _cell_length_c [20.1766] ...
0.307412
N/A
N/A
train
original data
P6_3/mmc
2,806
false
2,239
V4 In2 Mo4 N6
data_[V4In2Mo4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1002] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
3,038
false
2,426
Ti6 P2 N4
data_[Ti6P2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0800] _cell_length_b [3.0800] _cell_length_c [16.4295] _c...
0.271023
N/A
N/A
train
original data
P6_3/mmc
3,061
false
2,446
Hf2 Nb2 Al2 N2
data_[Hf2Nb2Al2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1234] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
972
false
776
Hf2 Si2 W4 N4
data_[Hf2Si2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1279] _cell_length_b [3.1...
1
N/A
N/A
validation
original data
P6_3/mmc
3,828
false
5,358
Mn8 Ge2 C6
data_[Mn8Ge2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9336] _cell_length_b [2.9336] _cell_length_c [20.4077] ...
0.000001
N/A
N/A
train
original data
P6_3/mmc
5,173
false
4,146
Ti2 Mn4 Si2 N4
data_[Ti2Mn4Si2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9129] _cell_length_b [2...
0.298511
N/A
N/A
test
original data
P6_3/mmc
1,512
false
5,746
Cd2 Mo2 W2 N2
data_[Cd2Mo2W2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [2.8765] _cell_length_b [2.876...
1
N/A
N/A
train
original data
P6_3mc
1,227
false
971
Hf2 Zr2 In2 C2
data_[Hf2Zr2In2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3458] _cell_length_b [3.3...
0.792618
N/A
N/A
train
original data
P6_3mc
1,752
false
1,393
Zr4 Sc2 As2 N4
data_[Zr4Sc2As2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3410] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
2,294
false
1,828
Mn4 V4 C6 S2
data_[Mn4V4C6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9704] _cell_length_b [2.970...
0.235737
N/A
N/A
train
original data
P6_3/mmc
2,359
false
1,881
Zr4 Mo4 P2 N6
data_[Zr4Mo4P2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2046] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3/mmc
1,532
false
1,215
Ta4 V2 As2 N4
data_[Ta4V2As2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1056] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
4,911
false
3,931
Sc2 Ta4 Ge2 C4
data_[Sc2Ta4Ge2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2051] _cell_length_b [3...
0.797828
N/A
N/A
train
original data
P6_3/mmc
2,266
false
1,802
Ti4 Cr2 S2 N4
data_[Ti4Cr2S2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1348] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
1,966
false
1,569
Hf4 Mn4 Cd2 C6
data_[Hf4Mn4Cd2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1507] _cell_length_b [3...
0.202007
N/A
N/A
validation
original data
P6_3/mmc
1,243
false
5,091
Hf2 Sc4 Ga2 N4
data_[Hf2Sc4Ga2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2148] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
278
false
217
Y2Nb4Cr2C8
data_[Y4Nb8Cr4C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2058] _cell_length_b [11.181...
0.527083
N/A
null
validation
synthetic, MP or NOMAD
Cmcm
149
false
5,585
Hf4 Mn4 In2 C6
data_[Hf4Mn4In2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1627] _cell_length_b [3...
0.19983
N/A
N/A
train
original data
P6_3/mmc
1,626
false
1,293
Ti4 S2 N2
data_[Ti4S2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1826] _cell_length_b [3.1826] _cell_length_c [11.0921] _c...
0.307412
N/A
N/A
validation
original data
P6_3/mmc
2,591
false
5,232
Mn4 Cr4 S2 N6
data_[Mn4Cr4S2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9615] _cell_length_b [2.9...
0.306473
N/A
N/A
train
original data
P6_3/mmc
3,236
false
2,590
Hf2 Zr2 Tl2 C2
data_[Hf2Zr2Tl2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3595] _cell_length_b [3.3...
0.793194
N/A
N/A
train
original data
P6_3mc
1,734
false
1,377
Nb2 V4 Sn2 C4
data_[Nb2V4Sn2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1151] _cell_length_b [3.1...
0.792398
N/A
N/A
train
original data
P6_3/mmc
5,995
false
4,796
Ti2 Mn4 Al2 N4
data_[Ti2Mn4Al2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8987] _cell_length_b [2...
0.236842
N/A
N/A
train
original data
P6_3/mmc
1,934
false
1,542
Ta2 Si2 W4 N4
data_[Ta2Si2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1175] _cell_length_b [3.1...
0.984818
N/A
N/A
test
original data
P6_3/mmc
2,954
false
5,886
Nb4 Cr4 Pb2 C6
data_[Nb4Cr4Pb2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0837] _cell_length_b [3...
0.755587
N/A
N/A
validation
original data
P6_3/mmc
4,639
false
5,439
Ti4 Mo2 As2 N4
data_[Ti4Mo2As2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1892] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
645
false
5,027
Ta4 Mn4 Sn2 N6
data_[Ta4Mn4Sn2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9992] _cell_length_b [2...
0.262755
N/A
N/A
train
original data
P6_3/mmc
2,013
false
1,608
Sn2 Mo4 N2
data_[Sn2Mo4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2380] _cell_length_b [3.2380] _cell_length_c [13.0949] ...
0.236842
N/A
N/A
test
original data
P6_3/mmc
2,432
false
5,829
Hf2 Mn4 Pb2 C4
data_[Hf2Mn4Pb2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1730] _cell_length_b [3...
0.236842
N/A
N/A
train
original data
P6_3/mmc
585
false
454
Cr8 Ga2 N6
data_[Cr8Ga2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8565] _cell_length_b [2.8565] _cell_length_c [21.8803] ...
0.299578
N/A
N/A
validation
original data
P6_3/mmc
2,040
false
5,167
Sc4 Ge2 C2
data_[Sc4Ge2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3137] _cell_length_b [3.3137] _cell_length_c [14.0380] ...
0.199919
N/A
N/A
train
original data
P6_3/mmc
5,274
false
4,224
Tl2 Mo4 C2
data_[Tl2Mo4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1716] _cell_length_b [3.1716] _cell_length_c [14.0237] ...
0.222552
N/A
N/A
train
original data
P6_3/mmc
4,506
false
3,615