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
Ti4 Nb2 S2 N4
data_[Ti4Nb2S2N4] 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 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 [3.1407] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
1,249
false
986
Zr4 V4 P2 N6
data_[Zr4V4P2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 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 [3.1530] _cell_length_b [3.153...
1
N/A
N/A
train
original data
P6_3/mmc
1,199
false
946
Zr2 Mo2 Pb2 C2
data_[Zr2Mo2Pb2C2] 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 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3412] _cell_length_b [3.3...
0.792398
N/A
N/A
train
original data
P6_3mc
4,748
false
3,805
Mn2 Cd2 Mo2 C2
data_[Mn2Cd2Mo2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 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 [3.0080] _cell_length_b [3.0...
0.215101
N/A
N/A
train
original data
P6_3mc
4,142
false
3,313
Nb2 Si2 W4 N4
data_[Nb2Si2W4N4] 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 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 [3.0283] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
5,064
false
4,054
Mn4 Nb2 As2 N4
data_[Mn4Nb2As2N4] 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 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 [3.1614] _cell_length_b [3...
0.245415
N/A
N/A
test
original data
P6_3/mmc
2,789
false
5,864
Zr3NbC4
data_[Zr9Nb3C12] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2989] _cell_length_b [3.2989] _cell_length_c [32.3538] _ce...
0.608621
N/A
null
train
synthetic, MP or NOMAD
R-3m
50
false
4,831
Ta2 Pb2 W2 C2
data_[Ta2Pb2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 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 [3.2594] _cell_length_b [3.259...
0.796991
N/A
N/A
train
original data
P6_3mc
5,576
false
4,467
Ta2 Tl2 W4 C4
data_[Ta2Tl2W4C4] 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 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 [3.1058] _cell_length_b [3.1...
0.798068
N/A
N/A
train
original data
P6_3/mmc
5,856
false
4,685
Zr4 Si2 Mo2 N4
data_[Zr4Si2Mo2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [3.2159] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,697
false
4,565
Hf4 Al2 Mo2 N4
data_[Hf4Al2Mo2N4] 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 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 [3.1679] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,933
false
3,948
Mn2 V4 C4 S2
data_[Mn2V4C4S2] 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 [3.0809] _cell_length_b [3.080...
0.19983
N/A
N/A
test
original data
P6_3/mmc
5,709
false
6,143
Mn2 Mo4 As2 C4
data_[Mn2Mo4As2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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_3/mmc] _cell_length_a [3.1159] _cell_length_b [3...
0.20468
N/A
N/A
train
original data
P6_3/mmc
2,148
false
1,712
Zr4 Ge2 W4 N6
data_[Zr4Ge2W4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 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 [3.1762] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
4,568
false
3,664
Mn4 Cr2 Sn2 C4
data_[Mn4Cr2Sn2C4] 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 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 [3.0131] _cell_length_b [3...
0.171459
N/A
N/A
train
original data
P6_3/mmc
2,234
false
1,778
Ti4 Nb2 P2 N4
data_[Ti4Nb2P2N4] 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 [3.1319] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
3,370
false
2,702
Sc4 Cr2 Sn2 C4
data_[Sc4Cr2Sn2C4] 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 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 [3.1617] _cell_length_b [3...
0.767803
N/A
N/A
train
original data
P6_3/mmc
4,464
false
3,577
Zr4 Si2 Mo2 C4
data_[Zr4Si2Mo2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [3.2581] _cell_length_b [3...
0.79775
N/A
N/A
train
original data
P6_3/mmc
935
false
745
Zr2 Cr2 Cd2 N2
data_[Zr2Cr2Cd2N2] 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 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 [3.1854] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
2,496
false
1,994
Zr6 Pb2 C4
data_[Zr6Pb2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [3.3893] _cell_length_b [3.3893] _cell_length_c [20.3411] ...
0.222468
N/A
N/A
train
original data
P6_3/mmc
3,978
false
3,179
Hf2 Sc4 C4 S2
data_[Hf2Sc4C4S2] 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 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 [3.3641] _cell_length_b [3.3...
0.795404
N/A
N/A
train
original data
P6_3/mmc
2,907
false
2,322
Zr4 Mn2 Al2 C4
data_[Zr4Mn2Al2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 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 [3.2038] _cell_length_b [3...
0.19983
N/A
N/A
train
original data
P6_3/mmc
5,487
false
4,395
Hf4 Zr2 Ge2 N4
data_[Hf4Zr2Ge2N4] 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 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 [3.2178] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,564
false
2,851
Ta2 Mn4 Al2 C4
data_[Ta2Mn4Al2C4] 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 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 [3.0104] _cell_length_b [3...
0.19983
N/A
N/A
train
original data
P6_3/mmc
5,275
false
4,225
Nb4 Cr2 Pb2 C4
data_[Nb4Cr2Pb2C4] 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 [3.1703] _cell_length_b [3...
0.768884
N/A
N/A
test
original data
P6_3/mmc
4,116
false
5,987
V4 W2 S2 N4
data_[V4W2S2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 W 2.3600 1.3500 0.7667 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 [3.0842] _cell_length_b [3.0842]...
1
N/A
N/A
train
original data
P6_3/mmc
3,738
false
2,992
Sc2 Mn2 Sn2 N2
data_[Sc2Mn2Sn2N2] 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_3mc] _cell_length_a [3.1839] _cell_length_b [3.1...
0.277321
N/A
N/A
train
original data
P6_3mc
2,507
false
2,000
Hf6 In2 C4
data_[Hf6In2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3202] _cell_length_b [3.3202] _cell_length_c [20.1962] ...
0.223646
N/A
N/A
train
original data
P6_3/mmc
4,097
false
3,273
Zr4 Nb4 Pb2 N6
data_[Zr4Nb4Pb2N6] 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 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 [3.2528] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
227
false
182
Zr2 Ta2 Al2 N2
data_[Zr2Ta2Al2N2] 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 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 [3.1202] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
3,622
false
2,898
Zr4 Mn4 Sn2 C6
data_[Zr4Mn4Sn2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 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 [3.2045] _cell_length_b [3...
0.220983
N/A
N/A
validation
original data
P6_3/mmc
1,407
false
5,107
Sc4 Nb2 Sn2 N4
data_[Sc4Nb2Sn2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 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 [3.2311] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
762
false
604
Zr4 In2 W2 C4
data_[Zr4In2W2C4] 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 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 [3.2664] _cell_length_b [3.2...
0.792398
N/A
N/A
train
original data
P6_3/mmc
5,386
false
4,314
Ta4 Cd2 Mo4 N6
data_[Ta4Cd2Mo4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 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 [2.9372] _cell_length_b [2...
1
N/A
N/A
validation
original data
P6_3/mmc
4,882
false
5,468
Hf4 Al2 Cr2 N4
data_[Hf4Al2Cr2N4] 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 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 [3.1312] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,128
false
4,108
Mn4 As2 C2
data_[Mn4As2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [2.9959] _cell_length_b [2.9959] _cell_length_c [11.2176] ...
0.000002
N/A
N/A
train
original data
P6_3/mmc
402
false
320
Hf4 Zr2 Tl2 N4
data_[Hf4Zr2Tl2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2580] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,567
false
2,854
Si2 W8 C6
data_[Si2W8C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.0900] _cell_length_b [3.0900] _cell_length_c [22.6021] _c...
0.202219
N/A
N/A
train
original data
P6_3/mmc
5,783
false
4,632
Nb2 P2 W4 N4
data_[Nb2P2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 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 [3.0369] _cell_length_b [3.036...
1
N/A
N/A
train
original data
P6_3/mmc
5,040
false
4,033
Zr2 Ti4 Al2 N4
data_[Zr2Ti4Al2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0871] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,802
false
4,644
Sn2 W4 C2
data_[Sn2W4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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 [3.1921] _cell_length_b [3.1921] _cell_length_c [13.5197] _c...
0.201603
N/A
N/A
validation
original data
P6_3/mmc
767
false
5,039
Ti8 Sn2 C6
data_[Ti8Sn2C6] 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 [P6_3/mmc] _cell_length_a [3.1273] _cell_length_b [3.1273] _cell_length_c [23.7533] ...
0.225576
N/A
N/A
train
original data
P6_3/mmc
5,633
false
4,511
Ta2 V2 As2 N2
data_[Ta2V2As2N2] 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_3mc] _cell_length_a [3.1871] _cell_length_b [3.187...
1
N/A
N/A
train
original data
P6_3mc
4,246
false
3,401
Mn2 Nb2 Si2 N2
data_[Mn2Nb2Si2N2] 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 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [2.9916] _cell_length_b [2.9...
0.236842
N/A
N/A
train
original data
P6_3mc
2,183
false
1,741
Ti4 Nb4 In2 N6
data_[Ti4Nb4In2N6] 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 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 [3.0671] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
1,425
false
5,739
Nb2 Sn2 W2 N2
data_[Nb2Sn2W2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 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 [3.2658] _cell_length_b [3.265...
1
N/A
N/A
train
original data
P6_3mc
5,532
false
4,434
Sc4 Al2 Mo4 N6
data_[Sc4Al2Mo4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [3.0892] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,028
false
2,417
Zr4 Pb2 W4 C6
data_[Zr4Pb2W4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pb 2.3300 1.8000 1.1225 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 [3.2640] _cell_length_b [3.2...
0.796705
N/A
N/A
train
original data
P6_3/mmc
946
false
754
Ga2 W4 N2
data_[Ga2W4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 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 [2.8366] _cell_length_b [2.8366] _cell_length_c [14.7947] _c...
0.272984
N/A
N/A
train
original data
P6_3/mmc
2,136
false
1,703
Sc2 Nb4 Al2 C4
data_[Sc2Nb4Al2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 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 [3.1784] _cell_length_b [3...
0.794716
N/A
N/A
train
original data
P6_3/mmc
3,712
false
2,971
Cr4 Pb2 C2
data_[Cr4Pb2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.1164] _cell_length_b [3.1164] _cell_length_c [12.9140] ...
0.178311
N/A
N/A
train
original data
P6_3/mmc
682
false
539
Ti2 Si2 W4 N4
data_[Ti2Si2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [3.0213] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
3,931
false
3,139
V4 Sn2 W4 N6
data_[V4Sn2W4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 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 [3.1253] _cell_length_b [3.125...
1
N/A
N/A
train
original data
P6_3/mmc
3,946
false
3,153
Ti4 In2 W4 C6
data_[Ti4In2W4C6] 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 [3.0956] _cell_length_b [3.0...
0.792398
N/A
N/A
train
original data
P6_3/mmc
1,886
false
1,500
Nb2 V4 Sn2 N4
data_[Nb2V4Sn2N4] 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 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
4,211
false
3,371
Ta4 Mn4 Ge2 C6
data_[Ta4Mn4Ge2C6] 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 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 [3.0824] _cell_length_b [3...
0.203203
N/A
N/A
train
original data
P6_3/mmc
1,062
false
843
Sc2 Nb2 C2 S2
data_[Sc2Nb2C2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 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 [3.3145] _cell_length_b [3.314...
0.792398
N/A
N/A
train
original data
P6_3mc
2,595
false
2,068
Hf4 Ti2 Cd2 C4
data_[Hf4Ti2Cd2C4] 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 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 [3.2324] _cell_length_b [3...
0.792398
N/A
N/A
validation
original data
P6_3/mmc
4,452
false
5,418
Zr2 Ta4 Ga2 C4
data_[Zr2Ta4Ga2C4] 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 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 [3.1854] _cell_length_b [3...
0.796209
N/A
N/A
train
original data
P6_3/mmc
3,362
false
2,695
Zr2 Sn2 Mo4 N4
data_[Zr2Sn2Mo4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [3.1804] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
2,901
false
2,317
Zr4 Al2 C2
data_[Zr4Al2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3216] _cell_length_b [3.3216] _cell_length_c [14.5927] ...
0.207087
N/A
N/A
train
original data
P6_3/mmc
1,732
false
1,375
Ti2 V2 Pb2 N2
data_[Ti2V2Pb2N2] 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 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 [3.2078] _cell_length_b [3.207...
1
N/A
N/A
train
original data
P6_3mc
2,099
false
1,677
Nb4 Cr2 Ge2 C4
data_[Nb4Cr2Ge2C4] 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 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 [3.0948] _cell_length_b [3...
0.759428
N/A
N/A
train
original data
P6_3/mmc
1,543
false
1,226
Hf2 W2 S2 N2
data_[Hf2W2S2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3187] _cell_length_b [3.3187]...
1
N/A
N/A
test
original data
P6_3mc
3,805
false
5,960
Hf2 Al2 V2 N2
data_[Hf2Al2V2N2] 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 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0420] _cell_length_b [3.042...
1
N/A
N/A
train
original data
P6_3mc
3,142
false
2,511
Ti4 Cr4 Cd2 N6
data_[Ti4Cr4Cd2N6] 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 [2.9608] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
1,435
false
1,137
Zr2 V2 Pb2 N2
data_[Zr2V2Pb2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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_3mc] _cell_length_a [3.2895] _cell_length_b [3.289...
1
N/A
N/A
train
original data
P6_3mc
3,355
false
2,689
Sc4 Ti4 Sn2 C6
data_[Sc4Ti4Sn2C6] 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 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 [3.2469] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
2,795
false
2,233
Nb4 As2 W4 N6
data_[Nb4As2W4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 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 [3.0940] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
676
false
536
Ta4 Pb2 W2 N4
data_[Ta4Pb2W2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 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 [3.2081] _cell_length_b [3.2...
0.997076
N/A
N/A
train
original data
P6_3/mmc
3,048
false
2,435
Tl2 Cr4 W4 N6
data_[Tl2Cr4W4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 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 [2.9353] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
2,349
false
1,874
Ti4 Si2 Mo2 C4
data_[Ti4Si2Mo2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [3.0872] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
3,220
false
2,575
Sc2 V4 Sn2 C4
data_[Sc2V4Sn2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [3.1224] _cell_length_b [3.1...
0.792398
N/A
N/A
train
original data
P6_3/mmc
1,200
false
947
Hf4 Zr4 In2 N6
data_[Hf4Zr4In2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2389] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
844
false
668
Ti2 Mo2 C2 S2
data_[Ti2Mo2C2S2] 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 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 [3.1973] _cell_length_b [3.197...
0.798068
N/A
N/A
train
original data
P6_3mc
5,728
false
4,590
Sc4 Cr2 As2 N4
data_[Sc4Cr2As2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1280] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,138
false
3,309
Hf4 Nb2 Ge2 C4
data_[Hf4Nb2Ge2C4] 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 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 [3.2679] _cell_length_b [3...
0.798068
N/A
N/A
validation
original data
P6_3/mmc
3,623
false
5,337
Hf2 Zr2 C2 S2
data_[Hf2Zr2C2S2] 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 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 [3.3980] _cell_length_b [3.398...
0.798068
N/A
N/A
train
original data
P6_3mc
2,411
false
1,927
Sc4 Mn2 Ge2 N4
data_[Sc4Mn2Ge2N4] 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 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 [3.1028] _cell_length_b [3...
0.253586
N/A
N/A
train
original data
P6_3/mmc
5,920
false
4,739
Ba4B4Pd16
data_[Ba4B4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.2578] _cell_length_b [5.7078] _cell_length_c [12.1482] _ce...
0.876261
N/A
null
train
synthetic, MP or NOMAD
Pnma
277
true
4,956
Ti2 Mn4 Sn2 N4
data_[Ti2Mn4Sn2N4] 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 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 [3.0194] _cell_length_b [3...
0.307412
N/A
N/A
train
original data
P6_3/mmc
3,452
false
2,764
Ta2 Mn4 Ge2 N4
data_[Ta2Mn4Ge2N4] 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 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 [3.1304] _cell_length_b [3...
0.276182
N/A
N/A
train
original data
P6_3/mmc
1,483
false
1,173
Zr4 Sc4 Ge2 N6
data_[Zr4Sc4Ge2N6] 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 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 [3.2377] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,543
false
2,833
Mn6 Si2 N4
data_[Mn6Si2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.7109] _cell_length_b [2.7109] _cell_length_c [17.2960] ...
0.000002
N/A
N/A
train
original data
P6_3/mmc
4,803
false
3,847
Ta4 Sn2 W4 N6
data_[Ta4Sn2W4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 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 [2.9540] _cell_length_b [2.9...
0.994556
N/A
N/A
validation
original data
P6_3/mmc
4,040
false
5,383
Hf2 Mn2 In2 N2
data_[Hf2Mn2In2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1560] _cell_length_b [3.1...
0.297853
N/A
N/A
train
original data
P6_3mc
1,842
false
1,468
Ta8 P2 C6
data_[Ta8P2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 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_3/mmc] _cell_length_a [3.2122] _cell_length_b [3.2122] _cell_length_c [22.0630] _c...
0.212868
N/A
N/A
train
original data
P6_3/mmc
1,632
false
1,299
Hf2 V4 In2 C4
data_[Hf2V4In2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1257] _cell_length_b [3.1...
0.798068
N/A
N/A
train
original data
P6_3/mmc
2,103
false
1,680
V2 Si2 W2 N2
data_[V2Si2W2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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_3mc] _cell_length_a [3.0225] _cell_length_b [3.0225]...
1
N/A
N/A
train
original data
P6_3mc
2,635
false
2,103
Mn2 Mo2 Pb2 N2
data_[Mn2Mo2Pb2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 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 [3.1243] _cell_length_b [3.1...
0.236842
N/A
N/A
validation
original data
P6_3mc
4,520
false
5,423
Hf4 Sc2 Pb2 C4
data_[Hf4Sc2Pb2C4] 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 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 [3.3657] _cell_length_b [3...
0.798068
N/A
N/A
validation
original data
P6_3/mmc
2,254
false
5,200
Hf4 Mn4 Pb2 C6
data_[Hf4Mn4Pb2C6] 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 [3.2010] _cell_length_b [3...
0.203054
N/A
N/A
train
original data
P6_3/mmc
1,696
false
1,345
Sc4 Nb4 Tl2 C6
data_[Sc4Nb4Tl2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [3.2528] _cell_length_b [3...
0.796807
N/A
N/A
train
original data
P6_3/mmc
1,441
false
1,142
Hf2 Nb2 Si2 C2
data_[Hf2Nb2Si2C2] 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_3mc] _cell_length_a [3.2128] _cell_length_b [3.2...
0.798068
N/A
N/A
train
original data
P6_3mc
4,107
false
3,282
Cd2 Mo4 W2 C4
data_[Cd2Mo4W2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0678] _cell_length_b [3.0...
0.797342
N/A
N/A
train
original data
P6_3/mmc
5,581
false
4,470
Mn2 Cr2 P2 C2
data_[Mn2Cr2P2C2] 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 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 [2.9452] _cell_length_b [2.945...
0.176736
N/A
N/A
train
original data
P6_3mc
4,762
false
3,814
Zr4 Cr4 Si2 N6
data_[Zr4Cr4Si2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0311] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
1,553
false
5,123
Sc4 Cr4 As2 N6
data_[Sc4Cr4As2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1141] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
1,644
false
1,307
Mn4 Cr4 P2 C6
data_[Mn4Cr4P2C6] 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 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 [2.9222] _cell_length_b [2.9...
0.178311
N/A
N/A
train
original data
P6_3/mmc
5,859
false
4,688
Ti4 Nb4 Cd2 C6
data_[Ti4Nb4Cd2C6] 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 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 [3.1365] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
852
false
675