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 Ti2 In2 N4
data_[Ta4Ti2In2N4] 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 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 [3.0413] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,762
false
3,010
V4 Si2 W4 N6
data_[V4Si2W4N6] 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_3/mmc] _cell_length_a [2.9347] _cell_length_b [2.934...
1
N/A
N/A
train
original data
P6_3/mmc
3,303
false
2,643
Zr2 W4 S2 N4
data_[Zr2W4S2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [3.1446] _cell_length_b [3.144...
1
N/A
N/A
train
original data
P6_3/mmc
5,394
false
4,319
Mn2 Tl2 W2 C2
data_[Mn2Tl2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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_3mc] _cell_length_a [3.0908] _cell_length_b [3.090...
0.19983
N/A
N/A
train
original data
P6_3mc
570
false
443
Ti4 Tl2 N2
data_[Ti4Tl2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [3.1485] _cell_length_b [3.1485] _cell_length_c [13.8691] ...
0.259593
N/A
N/A
train
original data
P6_3/mmc
3,642
false
2,914
Hf2 Ti4 Si2 N4
data_[Hf2Ti4Si2N4] 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 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 [3.0763] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,758
false
4,612
Hf2 Ta4 Si2 N4
data_[Hf2Ta4Si2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 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_3/mmc] _cell_length_a [3.1881] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
1,110
false
5,071
Mn2 Tl2 Mo2 C2
data_[Mn2Tl2Mo2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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_3mc] _cell_length_a [3.1369] _cell_length_b [3.1...
0.19983
N/A
N/A
train
original data
P6_3mc
1,820
false
1,450
V2 Mo4 As2 N4
data_[V2Mo4As2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [3.0337] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
5,919
false
4,738
Nb8 P2 N6
data_[Nb8P2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1532] _cell_length_b [3.1532] _cell_length_c [22.2781] _c...
0.236842
N/A
N/A
train
original data
P6_3/mmc
3,855
false
3,082
Mn4 Al2 V2 C4
data_[Mn4Al2V2C4] 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 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 [2.8663] _cell_length_b [2.8...
0.236842
N/A
N/A
train
original data
P6_3/mmc
3,688
false
2,954
Ti4 Mn4 S2 N6
data_[Ti4Mn4S2N6] 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 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 [3.0507] _cell_length_b [3.0...
0.256659
N/A
N/A
train
original data
P6_3/mmc
1,383
false
1,096
Hf4 W2 C4 S2
data_[Hf4W2C4S2] 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 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 [3.3213] _cell_length_b [3.321...
0.792398
N/A
N/A
train
original data
P6_3/mmc
662
false
524
Nb8 Tl2 N6
data_[Nb8Tl2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [3.1231] _cell_length_b [3.1231] _cell_length_c [25.1402] ...
0.272113
N/A
N/A
train
original data
P6_3/mmc
5,705
false
4,571
Mn2 Si2 W4 C4
data_[Mn2Si2W4C4] 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 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 [3.0279] _cell_length_b [3.0...
0.236842
N/A
N/A
train
original data
P6_3/mmc
2,180
false
1,738
Zr4 V2 Ge2 N4
data_[Zr4V2Ge2N4] 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 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 [3.1293] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
4,251
false
3,405
Zr4 Ti2 Ge2 N4
data_[Zr4Ti2Ge2N4] 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 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 [3.1306] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,534
false
3,637
V2 Sn2 W2 C2
data_[V2Sn2W2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1425] _cell_length_b [3.1425]...
0.797677
N/A
N/A
train
original data
P6_3mc
3,031
false
2,420
Mn4 Tl2 Cr2 C4
data_[Mn4Tl2Cr2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0000] _cell_length_b [3...
0.178311
N/A
N/A
train
original data
P6_3/mmc
2,480
false
1,982
Sc4 Nb4 In2 N6
data_[Sc4Nb4In2N6] 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 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 [3.1135] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
287
false
225
B6Ni2W6
data_[Ni4B12W12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1931] _cell_length_b [8.4072] _cell_length_c [10.7378] _cel...
0.462334
N/A
null
train
synthetic, MP or NOMAD
Cmcm
180
true
4,914
Ga2 W8 N6
data_[Ga2W8N6] 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 [2.8150] _cell_length_b [2.8150] _cell_length_c [26.8542] _c...
0.236842
N/A
N/A
train
original data
P6_3/mmc
3,069
false
2,453
Zr4 Nb2 Cd2 C4
data_[Zr4Nb2Cd2C4] 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 [3.3015] _cell_length_b [3...
0.79404
N/A
N/A
train
original data
P6_3/mmc
5,307
false
4,252
V4 Cr4 As2 C6
data_[V4Cr4As2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [2.9563] _cell_length_b [2.9...
0.763919
N/A
N/A
validation
original data
P6_3/mmc
280
false
4,992
Hf4 Sn2 N2
data_[Hf4Sn2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [3.2571] _cell_length_b [3.2571] _cell_length_c [14.5941] ...
0.29404
N/A
N/A
train
original data
P6_3/mmc
320
false
254
Hf4 Ga2 W2 C4
data_[Hf4Ga2W2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 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 [3.2196] _cell_length_b [3.2...
0.796391
N/A
N/A
train
original data
P6_3/mmc
4,306
false
3,450
Ta6 Ge2 N4
data_[Ta6Ge2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.1582] _cell_length_b [3.1582] _cell_length_c [17.9383] ...
0.281304
N/A
N/A
train
original data
P6_3/mmc
1,463
false
1,159
Ta4 Mo2 C4 S2
data_[Ta4Mo2C4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 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_3/mmc] _cell_length_a [3.1640] _cell_length_b [3.1...
0.793013
N/A
N/A
validation
original data
P6_3/mmc
1,981
false
5,165
Sc4 Ta2 Sn2 N4
data_[Sc4Ta2Sn2N4] 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 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 [3.2289] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,312
false
3,454
Sc4 Mn4 S2 N6
data_[Sc4Mn4S2N6] 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 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 [3.1307] _cell_length_b [3.1...
0.294374
N/A
N/A
train
original data
P6_3/mmc
514
false
402
Nb2 Cr4 S2 N4
data_[Nb2Cr4S2N4] 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 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 [3.1423] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
5,383
false
4,311
Sc2 Ti2 Pb2 N2
data_[Sc2Ti2Pb2N2] 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 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 [3.2549] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3mc
753
false
596
Ta2 Nb2 Sn2 N2
data_[Ta2Nb2Sn2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 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_3mc] _cell_length_a [3.2694] _cell_length_b [3.2...
0.99455
N/A
N/A
train
original data
P6_3mc
2,202
false
1,755
Ti2 V4 C4 S2
data_[Ti2V4C4S2] 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 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 [3.0791] _cell_length_b [3.079...
0.795027
N/A
N/A
train
original data
P6_3/mmc
4,778
false
3,826
Nb4 Mo4 Pb2 C6
data_[Nb4Mo4Pb2C6] 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 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 [3.1855] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
2,360
false
1,882
Tl2 Mo6 N4
data_[Tl2Mo6N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9037] _cell_length_b [2.9037] _cell_length_c [21.3333] ...
0.236842
N/A
N/A
train
original data
P6_3/mmc
580
false
450
Ta4 Cd2 Mo2 C4
data_[Ta4Cd2Mo2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1333] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
2,302
false
1,835
Sc4 Ti2 Al2 N4
data_[Sc4Ti2Al2N4] 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 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 [3.1185] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
1,648
false
1,310
Ta4 Tl2 N2
data_[Ta4Tl2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0395] _cell_length_b [3.0395] _cell_length_c [15.4763] ...
0.251625
N/A
N/A
train
original data
P6_3/mmc
288
false
226
Hf6 Sn2 C4
data_[Hf6Sn2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [3.3322] _cell_length_b [3.3322] _cell_length_c [19.7906] ...
0.21289
N/A
N/A
train
original data
P6_3/mmc
1,907
false
1,518
Sc2 Ta4 P2 C4
data_[Sc2Ta4P2C4] 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 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 [3.2622] _cell_length_b [3.2...
0.797218
N/A
N/A
train
original data
P6_3/mmc
2,584
false
2,059
Sc4 Ta4 Al2 C6
data_[Sc4Ta4Al2C6] 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 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 [3.2097] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
696
false
552
Hf4 Ta2 Cd2 C4
data_[Hf4Ta2Cd2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 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 [3.2671] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
4,074
false
3,252
Mn2 Cr4 Si2 C4
data_[Mn2Cr4Si2C4] 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 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 [2.8870] _cell_length_b [2...
0.174337
N/A
N/A
validation
original data
P6_3/mmc
3,981
false
5,375
Hf2 Si2 Mo2 C2
data_[Hf2Si2Mo2C2] 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 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 [3.2116] _cell_length_b [3.2...
0.797708
N/A
N/A
train
original data
P6_3mc
2,227
false
1,773
Ta2 Mn4 Ga2 N4
data_[Ta2Mn4Ga2N4] 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 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 [3.0858] _cell_length_b [3...
0.253704
N/A
N/A
train
original data
P6_3/mmc
4,277
false
3,426
Ti4 Cr4 Sn2 N6
data_[Ti4Cr4Sn2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0128] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
627
false
492
Ti4Si2C2
data_[Ti4Si2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0510] _cell_length_b [3.0510] _cell_length_c [12.8946] ...
0.188951
N/A
null
train
synthetic, MP or NOMAD
P6_3/mmc
95
false
4,862
Ta4 Al2 Cr4 C6
data_[Ta4Al2Cr4C6] 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 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0055] _cell_length_b [3...
0.761626
N/A
N/A
validation
original data
P6_3/mmc
4,064
false
5,388
Ta2 Mn2 In2 N2
data_[Ta2Mn2In2N2] 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 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 [3.0957] _cell_length_b [3.0...
0.278191
N/A
N/A
train
original data
P6_3mc
3,426
false
2,745
Ti4 V2 In2 N4
data_[Ti4V2In2N4] 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 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 [3.0500] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
1,541
false
1,224
Ta4 Cr2 Pb2 C4
data_[Ta4Cr2Pb2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 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 [3.1789] _cell_length_b [3...
0.760725
N/A
N/A
train
original data
P6_3/mmc
3,442
false
2,757
V8 As2 C6
data_[V8As2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [2.9965] _cell_length_b [2.9965] _cell_length_c [21.3452] _c...
0.19983
N/A
N/A
test
original data
P6_3/mmc
1,301
false
5,725
Cr4 Si2 C2
data_[Cr4Si2C2] 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/mmc] _cell_length_a [2.8646] _cell_length_b [2.8646] _cell_length_c [11.9170] ...
0.178311
N/A
N/A
train
original data
P6_3/mmc
3,257
false
2,609
Hf2 Zr4 Al2 N4
data_[Hf2Zr4Al2N4] 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 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 [3.2131] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
1,614
false
1,283
Zr2 Tl2 V4 N4
data_[Zr2Tl2V4N4] 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 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 [3.1413] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
3,471
false
2,781
Nb2 Cr2 P2 C2
data_[Nb2Cr2P2C2] 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 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 [3.1642] _cell_length_b [3.164...
0.757154
N/A
N/A
test
original data
P6_3mc
2,938
false
5,884
Zr2 Mn4 S2 N4
data_[Zr2Mn4S2N4] 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 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 [3.2242] _cell_length_b [3.2...
0.275078
N/A
N/A
train
original data
P6_3/mmc
1,253
false
990
Ti2 V2 Pb2 C2
data_[Ti2V2Pb2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2062] _cell_length_b [3.206...
0.796155
N/A
N/A
train
original data
P6_3mc
368
false
295
Sc2 Cr4 Ga2 C4
data_[Sc2Cr4Ga2C4] 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 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 [3.0369] _cell_length_b [3...
0.758397
N/A
N/A
train
original data
P6_3/mmc
119
false
95
Zr4 As2 W2 C4
data_[Zr4As2W2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 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 [3.3443] _cell_length_b [3.3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
5,891
false
4,714
Zr4 V2 Cd2 N4
data_[Zr4V2Cd2N4] 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 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 [3.2301] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3/mmc
4,897
false
3,921
Sc4 Ti4 Ge2 C6
data_[Sc4Ti4Ge2C6] 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 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 [3.2030] _cell_length_b [3...
0.797168
N/A
N/A
train
original data
P6_3/mmc
3,593
false
2,873
Mn6 Al2 C4
data_[Mn6Al2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8537] _cell_length_b [2.8537] _cell_length_c [17.2852] ...
0.000001
N/A
N/A
validation
original data
P6_3/mmc
2,216
false
5,193
Hf4 Cr2 Ge2 C4
data_[Hf4Cr2Ge2C4] 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 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 [3.1952] _cell_length_b [3...
0.771197
N/A
N/A
train
original data
P6_3/mmc
4,410
false
3,533
Zr2 Cd2 W4 C4
data_[Zr2Cd2W4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 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 [3.0907] _cell_length_b [3.0...
0.796573
N/A
N/A
test
original data
P6_3/mmc
1,996
false
5,789
Ta4 Cr2 Ga2 C4
data_[Ta4Cr2Ga2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 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 [3.0637] _cell_length_b [3...
0.757331
N/A
N/A
train
original data
P6_3/mmc
100
false
82
Nb2 V4 Ga2 N4
data_[Nb2V4Ga2N4] 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 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 [2.9948] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
1,489
false
1,179
Hf4 Mo4 As2 C6
data_[Hf4Mo4As2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [3.2165] _cell_length_b [3...
0.793462
N/A
N/A
train
original data
P6_3/mmc
1,770
false
1,407
Hf4 Cr4 Sn2 C6
data_[Hf4Cr4Sn2C6] 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 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 [3.2054] _cell_length_b [3...
0.766684
N/A
N/A
train
original data
P6_3/mmc
108
false
89
Mn4 In2 W4 C6
data_[Mn4In2W4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [3.0140] _cell_length_b [3.0...
0.215415
N/A
N/A
train
original data
P6_3/mmc
0
false
0
Zr2 Sn2 W2 N2
data_[Zr2Sn2W2N2] 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 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 [3.3144] _cell_length_b [3.314...
1
N/A
N/A
train
original data
P6_3mc
5,156
false
4,130
Ti4 Cr2 Ga2 N4
data_[Ti4Cr2Ga2N4] 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 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 [2.9885] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
4,686
false
3,753
Zr2 Sc2 Tl2 C2
data_[Zr2Sc2Tl2C2] 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 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 [3.3674] _cell_length_b [3.3...
0.792398
N/A
N/A
train
original data
P6_3mc
888
false
708
Cr8 Ge2 C6
data_[Cr8Ge2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [2.9152] _cell_length_b [2.9152] _cell_length_c [21.4478] ...
0.168729
N/A
N/A
train
original data
P6_3/mmc
874
false
694
Ti4 Nb2 Si2 N4
data_[Ti4Nb2Si2N4] 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 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 [3.0463] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
2,791
false
5,865
Zr2 Ti2 Cd2 N2
data_[Zr2Ti2Cd2N2] 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 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 [3.1769] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
124
false
98
Zr4 Mn4 Pb2 C6
data_[Zr4Mn4Pb2C6] 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 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 [3.2268] _cell_length_b [3...
0.226097
N/A
N/A
train
original data
P6_3/mmc
2,832
false
2,263
Hf4 Nb4 S2 N6
data_[Hf4Nb4S2N6] 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 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 [3.2321] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3/mmc
211
false
168
Mo4 Pb2 W2 C4
data_[Mo4Pb2W2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [3.1706] _cell_length_b [3.1...
0.797111
N/A
N/A
train
original data
P6_3/mmc
110
false
91
Ta2 Ti2 Cd2 C2
data_[Ta2Ti2Cd2C2] 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 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1231] _cell_length_b [3.1...
0.794626
N/A
N/A
train
original data
P6_3mc
3,664
false
2,933
Nb4 V2 Si2 C4
data_[Nb4V2Si2C4] 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 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 [3.0731] _cell_length_b [3.0...
0.792398
N/A
N/A
train
original data
P6_3/mmc
1,306
false
1,038
Hf2 Sc2 Ge2 C2
data_[Hf2Sc2Ge2C2] 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 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3060] _cell_length_b [3.3...
0.798068
N/A
N/A
validation
original data
P6_3mc
2,506
false
5,220
Nb2 Al2 V4 C4
data_[Nb2Al2V4C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0102] _cell_length_b [3.0...
0.798068
N/A
N/A
train
original data
P6_3/mmc
2,543
false
2,026
Hf4 Ti2 P2 C4
data_[Hf4Ti2P2C4] 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 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 [3.3079] _cell_length_b [3.3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
5,211
false
4,171
Hf8 C6 S2
data_[Hf8C6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [3.3437] _cell_length_b [3.3437] _cell_length_c [22.7196] _c...
0.236842
N/A
N/A
train
original data
P6_3/mmc
2,166
false
1,726
Sc2 As2 W2 C2
data_[Sc2As2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 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 [3.2652] _cell_length_b [3.265...
0.798068
N/A
N/A
train
original data
P6_3mc
3,270
false
2,621
B2K2O6Zr
data_[K6Zr3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3522] _cell_length_b [5.3522] ...
0.587685
N/A
null
train
synthetic, MP or NOMAD
R-3m
252
true
4,940
Ti4 Al2 V2 N4
data_[Ti4Al2V2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [2.9611] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
4,924
false
3,941
Ti2 Cd2 W4 C4
data_[Ti2Cd2W4C4] 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 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 [2.9997] _cell_length_b [2.9...
0.796674
N/A
N/A
train
original data
P6_3/mmc
1,488
false
1,178
Sc4 V4 P2 C6
data_[Sc4V4P2C6] 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 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 [3.1014] _cell_length_b [3.101...
0.798068
N/A
N/A
train
original data
P6_3/mmc
2,444
false
1,952
Hf8 Ge2 N6
data_[Hf8Ge2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [3.2114] _cell_length_b [3.2114] _cell_length_c [24.1347] ...
0.237344
N/A
N/A
train
original data
P6_3/mmc
1,953
false
1,559
Sc4 Ta4 Ga2 C6
data_[Sc4Ta4Ga2C6] 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 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 [3.2280] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
1,631
false
1,298
Al2 W4 N2
data_[Al2W4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 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 [2.8274] _cell_length_b [2.8274] _cell_length_c [14.8777] _c...
0.26415
N/A
N/A
train
original data
P6_3/mmc
1,570
false
1,245
Nb4Ga2C2
data_[Nb4Ga2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.1623] _cell_length_b [3.1623] _cell_length_c [13.6201] ...
0.633043
N/A
null
train
synthetic, MP or NOMAD
P6_3/mmc
78
false
4,850
Mn4 Ga2 N2
data_[Mn4Ga2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [2.8219] _cell_length_b [2.8219] _cell_length_c [12.5149] ...
0.000001
N/A
N/A
train
original data
P6_3/mmc
4,888
false
3,912
Li2B2
data_[Li2B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0097] _cell_length_b [4.0097] _cell_length_c [3.0954] _cell_angle_alpha [90.0000] _cell...
0.081087
N/A
null
train
synthetic, MP or NOMAD
P6_3/mmc
56
true
4,834
Al2 Cr4 Mo2 C4
data_[Al2Cr4Mo2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9907] _cell_length_b [2...
0.757357
N/A
N/A
train
original data
P6_3/mmc
3,733
false
2,987
Zr4 Cd2 W4 N6
data_[Zr4Cd2W4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 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 [3.1821] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
3,524
false
2,817
Zr4 Sn2 Mo2 C4
data_[Zr4Sn2Mo2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2957] _cell_length_b [3...
0.793484
N/A
N/A
validation
original data
P6_3/mmc
4,671
false
5,447