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
Sc4 Ti2 Tl2 C4
data_[Sc4Ti2Tl2C4] 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 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 [3.2398] _cell_length_b [3...
0.798068
N/A
N/A
validation
original data
P6_3/mmc
769
false
5,040
Nb4 V4 Ge2 C6
data_[Nb4V4Ge2C6] 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 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 [3.0460] _cell_length_b [3.0...
0.797663
N/A
N/A
train
original data
P6_3/mmc
3,549
false
2,838
Nb8 As2 N6
data_[Nb8As2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1619] _cell_length_b [3.1619] _cell_length_c [22.8074] ...
0.236842
N/A
N/A
train
original data
P6_3/mmc
277
false
216
Ta2 Sn2 W4 N4
data_[Ta2Sn2W4N4] 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 [3.1894] _cell_length_b [3.1...
0.996701
N/A
N/A
train
original data
P6_3/mmc
3,558
false
2,846
Hf2 V2 Pb2 N2
data_[Hf2V2Pb2N2] 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 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 [3.3047] _cell_length_b [3.304...
1
N/A
N/A
train
original data
P6_3mc
328
false
261
In2 W4 C2
data_[In2W4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.1277] _cell_length_b [3.1277] _cell_length_c [14.0387] _c...
0.213821
N/A
N/A
test
original data
P6_3/mmc
5,797
false
6,158
Hf2 Ti2 As2 N2
data_[Hf2Ti2As2N2] 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 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 [3.2845] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3mc
5,502
false
4,408
Zr2 Mo2 S2 N2
data_[Zr2Mo2S2N2] 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 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 [3.3748] _cell_length_b [3.374...
1
N/A
N/A
test
original data
P6_3mc
581
false
5,660
Mn2 Cr4 Cd2 C4
data_[Mn2Cr4Cd2C4] 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 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 [2.9253] _cell_length_b [2...
0.168729
N/A
N/A
train
original data
P6_3/mmc
1,794
false
1,426
V10Ge6B2
data_[V10Ge6B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.3064] _cell_length_b [7.3064] _cell_length_c [4.9100] _c...
0.545093
N/A
null
validation
synthetic, MP or NOMAD
P6_3/mcm
166
true
5,588
Hf2 Sc2 S2 N2
data_[Hf2Sc2S2N2] 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 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 [3.3299] _cell_length_b [3.329...
1
N/A
N/A
train
original data
P6_3mc
2,572
false
2,049
Ti2 V4 As2 C4
data_[Ti2V4As2C4] 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 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 [3.0888] _cell_length_b [3.0...
0.798068
N/A
N/A
train
original data
P6_3/mmc
755
false
598
Ta4 Ti4 Si2 C6
data_[Ta4Ti4Si2C6] 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 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 [3.0854] _cell_length_b [3...
0.796547
N/A
N/A
test
original data
P6_3/mmc
1,209
false
5,718
Ta2 Nb4 Ga2 N4
data_[Ta2Nb4Ga2N4] 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 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 [3.1108] _cell_length_b [3...
0.996146
N/A
N/A
train
original data
P6_3/mmc
5,899
false
4,720
Nb2 Pb2 W4 C4
data_[Nb2Pb2W4C4] 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 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 [3.1729] _cell_length_b [3.1...
0.792999
N/A
N/A
train
original data
P6_3/mmc
4,992
false
3,995
Sc2 Ge2 W2 C2
data_[Sc2Ge2W2C2] 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 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 [3.1663] _cell_length_b [3.166...
0.792398
N/A
N/A
test
original data
P6_3mc
367
false
5,628
Nb2 Cr2 Ge2 C2
data_[Nb2Cr2Ge2C2] 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_3mc] _cell_length_a [3.0960] _cell_length_b [3.0...
0.755117
N/A
N/A
train
original data
P6_3mc
1,726
false
1,371
Sc2 Al2 V2 N2
data_[Sc2Al2V2N2] 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 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 [3.0030] _cell_length_b [3.003...
1
N/A
N/A
train
original data
P6_3mc
1,736
false
1,378
Co4B4
data_[Co4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.1089] _cell_length_b [3.0472] _cell_length_c [3.8878] _cell_angle_alpha [90.0000] _cell_ang...
0.181532
N/A
null
train
synthetic, MP or NOMAD
Pnma
135
true
4,890
Sc2 Mn2 As2 C2
data_[Sc2Mn2As2C2] 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 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 [3.1911] _cell_length_b [3.1...
0.215556
N/A
N/A
train
original data
P6_3mc
136
false
107
V2 Cr4 Sn2 N4
data_[V2Cr4Sn2N4] 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 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 [3.0228] _cell_length_b [3.0...
1
N/A
N/A
validation
original data
P6_3/mmc
351
false
4,996
Mn2 Nb2 Pb2 C2
data_[Mn2Nb2Pb2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2617] _cell_length_b [3.2...
0.206701
N/A
N/A
validation
original data
P6_3mc
2,371
false
5,207
Ti8 Tl2 C6
data_[Ti8Tl2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1311] _cell_length_b [3.1311] _cell_length_c [24.1041] ...
0.223811
N/A
N/A
validation
original data
P6_3/mmc
314
false
4,994
Ti2 Ge2 W2 N2
data_[Ti2Ge2W2N2] 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 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 [3.1195] _cell_length_b [3.119...
1
N/A
N/A
train
original data
P6_3mc
712
false
566
Sc2 Nb4 Pb2 C4
data_[Sc2Nb4Pb2C4] 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 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 [3.2570] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
2,743
false
2,193
Zr2 Ta4 C4 S2
data_[Zr2Ta4C4S2] 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 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 [3.2492] _cell_length_b [3.2...
0.798068
N/A
N/A
train
original data
P6_3/mmc
3,304
false
2,644
Mn4 Ge2 Mo4 C6
data_[Mn4Ge2Mo4C6] 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 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 [2.9908] _cell_length_b [2...
0.19983
N/A
N/A
train
original data
P6_3/mmc
4,957
false
3,966
Mn4 V2 Ge2 N4
data_[Mn4V2Ge2N4] 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 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 [2.9507] _cell_length_b [2.9...
0.307412
N/A
N/A
train
original data
P6_3/mmc
5,304
false
4,249
Hf2 Mn4 In2 N4
data_[Hf2Mn4In2N4] 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_3/mmc] _cell_length_a [3.1260] _cell_length_b [3...
0.236842
N/A
N/A
validation
original data
P6_3/mmc
1,165
false
5,085
Zr4 Cr4 Ga2 N6
data_[Zr4Cr4Ga2N6] 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 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 [3.0780] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
603
false
471
Mn4 Mo4 Pb2 C6
data_[Mn4Mo4Pb2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0972] _cell_length_b [3...
0.218597
N/A
N/A
validation
original data
P6_3/mmc
1,641
false
5,130
Hf2 Zr2 Pb2 N2
data_[Hf2Zr2Pb2N2] 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 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 [3.3225] _cell_length_b [3.3...
1
N/A
N/A
train
original data
P6_3mc
2,308
false
1,840
Sc2 Ti2 C2 S2
data_[Sc2Ti2C2S2] 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 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 [3.2990] _cell_length_b [3.299...
0.792683
N/A
N/A
train
original data
P6_3mc
1,961
false
1,565
Hf2 Ta4 Sn2 N4
data_[Hf2Ta4Sn2N4] 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 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 [3.1516] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,088
false
2,468
Hf2 Tl2 V4 N4
data_[Hf2Tl2V4N4] 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 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 [3.0967] _cell_length_b [3.0...
1
N/A
N/A
test
original data
P6_3/mmc
1,183
false
5,714
Ta2 Tl2 Cr4 C4
data_[Ta2Tl2Cr4C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1234] _cell_length_b [3...
0.755117
N/A
N/A
train
original data
P6_3/mmc
2,146
false
1,710
Mn4 V4 Sn2 N6
data_[Mn4V4Sn2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0041] _cell_length_b [3.0...
0.236842
N/A
N/A
train
original data
P6_3/mmc
3,892
false
3,111
Hf6 Al2 C4
data_[Hf6Al2C4] 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 [3.2882] _cell_length_b [3.2882] _cell_length_c [19.6763] ...
0.215523
N/A
N/A
train
original data
P6_3/mmc
4,417
false
3,540
Ta2 Nb4 As2 C4
data_[Ta2Nb4As2C4] 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 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 [3.2150] _cell_length_b [3...
0.79472
N/A
N/A
train
original data
P6_3/mmc
4,140
false
3,311
Ta4 Nb4 Sn2 N6
data_[Ta4Nb4Sn2N6] 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_3/mmc] _cell_length_a [3.1465] _cell_length_b [3...
0.997076
N/A
N/A
validation
original data
P6_3/mmc
943
false
5,056
Sc4 Ta2 Si2 N4
data_[Sc4Ta2Si2N4] 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 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 [3.1612] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,229
false
2,583
Zr2 Ta2 Cd2 C2
data_[Zr2Ta2Cd2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2372] _cell_length_b [3.2...
0.798068
N/A
N/A
train
original data
P6_3mc
3,616
false
2,893
Zr2 Al2 Mo2 C2
data_[Zr2Al2Mo2C2] 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 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 [3.1579] _cell_length_b [3.1...
0.797852
N/A
N/A
train
original data
P6_3mc
1,302
false
1,035
Zr4 Tl2 W4 C6
data_[Zr4Tl2W4C6] 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 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 [3.2049] _cell_length_b [3.2...
0.792398
N/A
N/A
train
original data
P6_3/mmc
981
false
785
B6O18Y6
data_[Y12B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.3365] _cell_length_b [6.5344] _cell_length_c [8.8289] _cell...
0.156437
N/A
null
train
synthetic, MP or NOMAD
Cmcm
267
true
4,949
Mn2 Nb2 As2 C2
data_[Mn2Nb2As2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2277] _cell_length_b [3.2...
0.22254
N/A
N/A
validation
original data
P6_3mc
3,115
false
5,274
Zr2 Mo2 P2 N2
data_[Zr2Mo2P2N2] 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_3mc] _cell_length_a [3.3011] _cell_length_b [3.301...
1
N/A
N/A
train
original data
P6_3mc
1,810
false
1,441
Zr2 Tl2 Mo2 N2
data_[Zr2Tl2Mo2N2] 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_3mc] _cell_length_a [3.3359] _cell_length_b [3.3...
1
N/A
N/A
train
original data
P6_3mc
4,066
false
3,246
Nb6Fe2B14
data_[Nb12Fe4B28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1836] _cell_length_b [14.4213] _cell_length_c [8.8064] _c...
0.482405
N/A
null
train
synthetic, MP or NOMAD
Cmcm
77
true
4,849
Hf2 Ti4 Pb2 N4
data_[Hf2Ti4Pb2N4] 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_3/mmc] _cell_length_a [3.1821] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
1,994
false
1,592
Hf2 Cr2 Si2 N2
data_[Hf2Cr2Si2N2] 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 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 [3.0620] _cell_length_b [3.0...
1
N/A
N/A
test
original data
P6_3mc
1,865
false
5,782
Sc2 Ge2 Mo2 C2
data_[Sc2Ge2Mo2C2] 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 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 [3.1656] _cell_length_b [3.1...
0.798068
N/A
N/A
train
original data
P6_3mc
5,116
false
4,098
Ta2 V2 Ge2 C2
data_[Ta2V2Ge2C2] 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 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 [3.1343] _cell_length_b [3.134...
0.796499
N/A
N/A
train
original data
P6_3mc
179
false
144
Zr2 Tl2 W2 N2
data_[Zr2Tl2W2N2] 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 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 [3.3621] _cell_length_b [3.362...
1
N/A
N/A
train
original data
P6_3mc
1,203
false
950
Hf2 Sc2 P2 N2
data_[Hf2Sc2P2N2] 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 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 [3.3704] _cell_length_b [3.370...
1
N/A
N/A
train
original data
P6_3mc
3,604
false
2,884
Hf2 Sc4 P2 N4
data_[Hf2Sc4P2N4] 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 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 [3.2846] _cell_length_b [3.2...
1
N/A
N/A
validation
original data
P6_3/mmc
3,984
false
5,376
Zr4 Sn2 W2 C4
data_[Zr4Sn2W2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2734] _cell_length_b [3.2...
0.794741
N/A
N/A
train
original data
P6_3/mmc
1,189
false
939
Hf4 V2 Cd2 C4
data_[Hf4V2Cd2C4] 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 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 [3.2079] _cell_length_b [3.2...
0.798068
N/A
N/A
train
original data
P6_3/mmc
5,253
false
4,208
Mn4 Al2 Mo4 N6
data_[Mn4Al2Mo4N6] 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 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 [2.8802] _cell_length_b [2...
0.236842
N/A
N/A
train
original data
P6_3/mmc
1,913
false
1,522
Sc2 Nb2 Tl2 N2
data_[Sc2Nb2Tl2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1875] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
4,288
false
3,436
Nb2 Al2 Mo4 C4
data_[Nb2Al2Mo4C4] 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 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 [3.0699] _cell_length_b [3...
0.79277
N/A
N/A
train
original data
P6_3/mmc
5,272
false
4,222
Mn6 C4 S2
data_[Mn6C4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [2.9945] _cell_length_b [2.9945] _cell_length_c [14.9269] _c...
0.000001
N/A
N/A
train
original data
P6_3/mmc
5,400
false
4,324
Ti8 Cd2 N6
data_[Ti8Cd2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0219] _cell_length_b [3.0219] _cell_length_c [24.1582] ...
0.249026
N/A
N/A
train
original data
P6_3/mmc
425
false
338
Nb4 W2 C4 S2
data_[Nb4W2C4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [3.1639] _cell_length_b [3.163...
0.793315
N/A
N/A
train
original data
P6_3/mmc
5,766
false
4,617
Sc2 Al2 Mo4 N4
data_[Sc2Al2Mo4N4] 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 [2.9936] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
1,925
false
1,533
Zr4 V4 Si2 C6
data_[Zr4V4Si2C6] 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 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 [3.1828] _cell_length_b [3.1...
0.795102
N/A
N/A
train
original data
P6_3/mmc
6,001
false
4,802
Al2C4Ti6
data_[Ti6Al2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0363] _cell_length_b [3.0363] _cell_length_c [18.3364] ...
0.057028
N/A
null
train
synthetic, MP or NOMAD
P6_3/mmc
53
false
4,820
Mn4 Cr2 S2 N4
data_[Mn4Cr2S2N4] 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 [2.9829] _cell_length_b [2.9...
0.236842
N/A
N/A
train
original data
P6_3/mmc
1,642
false
1,305
Zr4 Sc2 As2 C4
data_[Zr4Sc2As2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4062] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
5,723
false
4,585
Nb2 Cd2 Mo4 N4
data_[Nb2Cd2Mo4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 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 [2.9503] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
5,410
false
4,330
Hf4 Ga2 Mo4 N6
data_[Hf4Ga2Mo4N6] 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 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 [3.1917] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,178
false
3,341
Nb6 Si2 N4
data_[Nb6Si2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1563] _cell_length_b [3.1563] _cell_length_c [17.6783] ...
0.26605
N/A
N/A
validation
original data
P6_3/mmc
1,728
false
5,139
Zr4 Cr2 S2 N4
data_[Zr4Cr2S2N4] 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 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 [3.3013] _cell_length_b [3.3...
1
N/A
N/A
test
original data
P6_3/mmc
3,751
false
5,954
Mo4 W4 C6 S2
data_[Mo4W4C6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [3.1681] _cell_length_b [3.168...
0.79699
N/A
N/A
train
original data
P6_3/mmc
2,317
false
1,847
Mn4 Al2 Cr2 N4
data_[Mn4Al2Cr2N4] 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 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 [2.7322] _cell_length_b [2...
0.26484
N/A
N/A
train
original data
P6_3/mmc
3,787
false
3,029
Zr2 Ti2 Sn2 C2
data_[Zr2Ti2Sn2C2] 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 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 [3.2798] _cell_length_b [3.2...
0.788439
N/A
N/A
train
original data
P6_3mc
1,970
false
1,573
Mo2 As2 W4 N4
data_[Mo2As2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [2.9146] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
1,486
false
1,176
Sc4 Ti4 S2 N6
data_[Sc4Ti4S2N6] 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 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 [3.1588] _cell_length_b [3.1...
1
N/A
N/A
test
original data
P6_3/mmc
2,925
false
5,882
Hf4 As2 W4 C6
data_[Hf4As2W4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [3.2171] _cell_length_b [3.2...
0.794993
N/A
N/A
train
original data
P6_3/mmc
93
false
75
Zr4 Mo2 Pb2 C4
data_[Zr4Mo2Pb2C4] 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_3/mmc] _cell_length_a [3.3202] _cell_length_b [3...
0.796287
N/A
N/A
train
original data
P6_3/mmc
2,181
false
1,739
Zr4 Sc4 Al2 N6
data_[Zr4Sc4Al2N6] 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 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 [3.2144] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,313
false
2,653
Zr4 Sc4 As2 C6
data_[Zr4Sc4As2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3777] _cell_length_b [3...
0.793987
N/A
N/A
train
original data
P6_3/mmc
5,363
false
4,293
Mn2 Tl2 Mo2 N2
data_[Mn2Tl2Mo2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0931] _cell_length_b [3.0...
0.268613
N/A
N/A
validation
original data
P6_3mc
2,262
false
5,201
Cr2 Mo2 As2 N2
data_[Cr2Mo2As2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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_3mc] _cell_length_a [3.1492] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
493
false
389
Sc2 Sn2 W2 C2
data_[Sc2Sn2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [3.2405] _cell_length_b [3.240...
0.798068
N/A
N/A
train
original data
P6_3mc
2,946
false
2,354
Nb4 Cr2 Sn2 C4
data_[Nb4Cr2Sn2C4] 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 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 [3.1409] _cell_length_b [3...
0.76114
N/A
N/A
validation
original data
P6_3/mmc
4,565
false
5,429
Hf4 P2 W2 N4
data_[Hf4P2W2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [3.3482] _cell_length_b [3.348...
1
N/A
N/A
train
original data
P6_3/mmc
3,651
false
2,922
Hf4 Sc2 As2 N4
data_[Hf4Sc2As2N4] 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 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 [3.3257] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
313
false
5,623
Al2 V2 Cr4 C4
data_[Al2V2Cr4C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8852] _cell_length_b [2.8...
0.760631
N/A
N/A
validation
original data
P6_3/mmc
2,175
false
5,188
Ti2 Pb2 W4 C4
data_[Ti2Pb2W4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [3.1111] _cell_length_b [3.1...
0.792398
N/A
N/A
train
original data
P6_3/mmc
410
false
325
Ta2 V2 Ge2 N2
data_[Ta2V2Ge2N2] 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 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0946] _cell_length_b [3.094...
1
N/A
N/A
test
original data
P6_3mc
2,213
false
5,811
Zr4 Ta2 Sn2 N4
data_[Zr4Ta2Sn2N4] 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 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 [3.2152] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
369
false
296
Mn2 V4 Cd2 N4
data_[Mn2V4Cd2N4] 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 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 [2.9530] _cell_length_b [2.9...
0.307412
N/A
N/A
test
original data
P6_3/mmc
4,203
false
5,994
Mn2 V4 In2 N4
data_[Mn2V4In2N4] 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 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 [2.9995] _cell_length_b [2.9...
0.252465
N/A
N/A
validation
original data
P6_3/mmc
1,962
false
5,161
Ta4 Al2 V4 N6
data_[Ta4Al2V4N6] 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 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 [2.9621] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
3,615
false
2,892
Mn2 Nb2 Cd2 N2
data_[Mn2Nb2Cd2N2] 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_3mc] _cell_length_a [3.0377] _cell_length_b [3.0...
0.259849
N/A
N/A
train
original data
P6_3mc
4,655
false
3,730
Sc2 V4 C4 S2
data_[Sc2V4C4S2] 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 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 [3.1313] _cell_length_b [3.131...
0.792398
N/A
N/A
train
original data
P6_3/mmc
3,865
false
3,090
Hf2 V2 Ga2 C2
data_[Hf2V2Ga2C2] 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 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 [3.1049] _cell_length_b [3.104...
0.798068
N/A
N/A
test
original data
P6_3mc
1,061
false
5,702
Nb4 Mo2 As2 N4
data_[Nb4Mo2As2N4] 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 [3.2238] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,000
false
4,001
Mn4 Tl2 Mo2 C4
data_[Mn4Tl2Mo2C4] 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_3/mmc] _cell_length_a [3.0751] _cell_length_b [3...
0.19983
N/A
N/A
train
original data
P6_3/mmc
2,967
false
2,368