Datasets:
Jamie1701
/
spliced_dataset_split

Dataset card Data Studio Files
xet
 Community
1
pretty_formula
stringlengths
4
14
CIF
stringlengths
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3.16k
matches_count_scaled
float64
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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
Cr2 Si2 Mo2 C2
data_[Cr2Si2Mo2C2] 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 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 [2.9891] _cell_length_b [2.9...
0.755117
N/A
N/A
test
original data
P6_3mc
242
false
5,615
Sc2 Tl2 Mo4 N4
data_[Sc2Tl2Mo4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0519] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
913
false
728
Sc4 V2 Si2 N4
data_[Sc4V2Si2N4] 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 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 [3.0852] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
3,366
false
2,698
Ti4 In2 Mo2 N4
data_[Ti4In2Mo2N4] 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 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 [3.1173] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
150
false
5,607
Sc4 Ti4 Ge2 N6
data_[Sc4Ti4Ge2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0943] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
191
false
4,980
Mn4 V2 Si2 N4
data_[Mn4V2Si2N4] 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 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 [2.8882] _cell_length_b [2.8...
0.307412
N/A
N/A
train
original data
P6_3/mmc
5,326
false
4,265
Tl2 W4 C2
data_[Tl2W4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.1697] _cell_length_b [3.1697] _cell_length_c [14.0787] _c...
0.214621
N/A
N/A
train
original data
P6_3/mmc
3,143
false
2,512
Ta2 Cr4 As2 N4
data_[Ta2Cr4As2N4] 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 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 [3.1336] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,765
false
3,013
Ta4 Nb4 Ga2 C6
data_[Ta4Nb4Ga2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1489] _cell_length_b [3...
0.795622
N/A
N/A
train
original data
P6_3/mmc
5,058
false
4,050
Hf2 V2 Si2 N2
data_[Hf2V2Si2N2] 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 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 [3.1094] _cell_length_b [3.109...
1
N/A
N/A
train
original data
P6_3mc
5,375
false
4,304
Ta2 Tl2 Cr2 N2
data_[Ta2Tl2Cr2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1666] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
209
false
166
Al2 V4 Mo4 C6
data_[Al2V4Mo4C6] 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 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 [2.9789] _cell_length_b [2.9...
0.79761
N/A
N/A
train
original data
P6_3/mmc
1,530
false
1,213
Mn4 V4 Ge2 C6
data_[Mn4V4Ge2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9369] _cell_length_b [2.9...
0.19983
N/A
N/A
train
original data
P6_3/mmc
2,924
false
2,336
Ti2 Cr2 As2 N2
data_[Ti2Cr2As2N2] 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 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 [3.0936] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3mc
3,503
false
2,803
Hf4 Cr4 Pb2 C6
data_[Hf4Cr4Pb2C6] 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 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 [3.2280] _cell_length_b [3...
0.760341
N/A
N/A
train
original data
P6_3/mmc
2,215
false
1,763
Hf4 Zr2 Cd2 N4
data_[Hf4Zr2Cd2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2811] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
2,658
false
2,121
Zr2 As2 W2 N2
data_[Zr2As2W2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3770] _cell_length_b [3.377...
1
N/A
N/A
train
original data
P6_3mc
433
false
345
Ta4 Al2 Cr2 C4
data_[Ta4Al2Cr2C4] 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 [3.0454] _cell_length_b [3...
0.765612
N/A
N/A
train
original data
P6_3/mmc
1,105
false
876
Ta4 Nb2 In2 C4
data_[Ta4Nb2In2C4] 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 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 [3.1424] _cell_length_b [3...
0.794224
N/A
N/A
validation
original data
P6_3/mmc
3,544
false
5,327
Ta2 Mn4 Al2 N4
data_[Ta2Mn4Al2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0655] _cell_length_b [3...
0.282576
N/A
N/A
test
original data
P6_3/mmc
5,312
false
6,103
V4 Si2 N2
data_[V4Si2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9271] _cell_length_b [2.9271] _cell_length_c [12.0774] _c...
0.270395
N/A
N/A
validation
original data
P6_3/mmc
3,817
false
5,355
Sc4 Nb2 In2 N4
data_[Sc4Nb2In2N4] 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 [3.2174] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
5,323
false
6,106
Ti4 V2 Ga2 N4
data_[Ti4V2Ga2N4] 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 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 [2.9789] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
1,938
false
1,544
Mg20Nb4B12O48
data_[Mg20Nb4B12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4732] _cell_length_b [9.56...
0.181532
N/A
null
train
synthetic, MP or NOMAD
Pnma
245
true
4,937
Ti2 Mn2 As2 C2
data_[Ti2Mn2As2C2] 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 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 [3.1309] _cell_length_b [3.1...
0.201962
N/A
N/A
train
original data
P6_3mc
2,813
false
2,246
Sc2 Nb2 In2 C2
data_[Sc2Nb2In2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2455] _cell_length_b [3.2...
0.79726
N/A
N/A
train
original data
P6_3mc
3,710
false
2,969
Hf2 Nb4 Al2 N4
data_[Hf2Nb4Al2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1014] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,820
false
3,055
Hf4 Mn2 S2 N4
data_[Hf4Mn2S2N4] 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 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 [3.2254] _cell_length_b [3.2...
0.307412
N/A
N/A
train
original data
P6_3/mmc
5,545
false
4,444
Sn2 W6 C4
data_[Sn2W6C4] 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 [3.1480] _cell_length_b [3.1480] _cell_length_c [18.7824] _c...
0.205286
N/A
N/A
train
original data
P6_3/mmc
4,729
false
3,788
Zr2 W4 C4 S2
data_[Zr2W4C4S2] 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 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 [3.1746] _cell_length_b [3.174...
0.795969
N/A
N/A
train
original data
P6_3/mmc
149
false
118
Sc4 Cr4 Ge2 C6
data_[Sc4Cr4Ge2C6] 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 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 [3.0876] _cell_length_b [3...
0.755117
N/A
N/A
train
original data
P6_3/mmc
875
false
695
Hf2 Sn2 Mo2 N2
data_[Hf2Sn2Mo2N2] 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 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 [3.3427] _cell_length_b [3.3...
1
N/A
N/A
train
original data
P6_3mc
349
false
281
Hf4 Cd2 W2 C4
data_[Hf4Cd2W2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [3.2416] _cell_length_b [3.2...
0.792544
N/A
N/A
train
original data
P6_3/mmc
1,205
false
952
Sc2 Nb4 In2 N4
data_[Sc2Nb4In2N4] 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 [3.0883] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
5,139
false
6,085
Al2 V4 Cr2 C4
data_[Al2V4Cr2C4] 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 [2.8991] _cell_length_b [2.8...
0.756962
N/A
N/A
test
original data
P6_3/mmc
5,024
false
6,073
Mn4 Si2 N2
data_[Mn4Si2N2] 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 [2.7181] _cell_length_b [2.7181] _cell_length_c [12.2229] ...
0.000001
N/A
N/A
train
original data
P6_3/mmc
4,820
false
3,856
Hf4 Mn4 As2 C6
data_[Hf4Mn4As2C6] 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 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 [3.1914] _cell_length_b [3...
0.205262
N/A
N/A
test
original data
P6_3/mmc
5,674
false
6,138
Hf4 Nb4 P2 N6
data_[Hf4Nb4P2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2330] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3/mmc
1,046
false
833
Hf2 Cr4 Pb2 N4
data_[Hf2Cr4Pb2N4] 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 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 [3.1779] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
2,887
false
2,306
Zr4 Mo4 As2 C6
data_[Zr4Mo4As2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2406] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
2,096
false
1,674
Hf4 Zr4 Cd2 N6
data_[Hf4Zr4Cd2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2404] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,165
false
3,332
Hf2 Sc4 Sn2 N4
data_[Hf2Sc4Sn2N4] 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 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 [3.2615] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,716
false
2,974
Mo8 P2 C6
data_[Mo8P2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1012] _cell_length_b [3.1012] _cell_length_c [22.0330] _c...
0.236842
N/A
N/A
train
original data
P6_3/mmc
4,618
false
3,704
Ti4 Pb2 C2
data_[Ti4Pb2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2206] _cell_length_b [3.2206] _cell_length_c [14.0330] ...
0.236842
N/A
N/A
train
original data
P6_3/mmc
138
false
109
As2 W6 N4
data_[As2W6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [2.8984] _cell_length_b [2.8984] _cell_length_c [19.7534] _c...
0.277647
N/A
N/A
train
original data
P6_3/mmc
4,418
false
3,541
Ta6 As2 N4
data_[Ta6As2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 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 [3.1920] _cell_length_b [3.1920] _cell_length_c [17.4613] ...
0.271394
N/A
N/A
train
original data
P6_3/mmc
5,831
false
4,666
Zr2 Sc2 In2 N2
data_[Zr2Sc2In2N2] 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 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 [3.2866] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3mc
2,665
false
2,127
V4 Mo4 P2 N6
data_[V4Mo4P2N6] 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 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9084] _cell_length_b [2.908...
1
N/A
N/A
train
original data
P6_3/mmc
4,173
false
3,339
Cr8 Si2 C6
data_[Cr8Si2C6] 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 [2.8819] _cell_length_b [2.8819] _cell_length_c [21.2767] ...
0.173742
N/A
N/A
validation
original data
P6_3/mmc
403
false
5,003
Hf4 Mn4 Pb2 N6
data_[Hf4Mn4Pb2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1376] _cell_length_b [3...
0.302455
N/A
N/A
train
original data
P6_3/mmc
2,438
false
1,947
Ti4 Mn2 Sn2 C4
data_[Ti4Mn2Sn2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1241] _cell_length_b [3...
0.19983
N/A
N/A
train
original data
P6_3/mmc
583
false
452
V4 Si2 W4 C6
data_[V4Si2W4C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0067] _cell_length_b [3.006...
0.79716
N/A
N/A
train
original data
P6_3/mmc
613
false
481
Ti2 Cr4 P2 N4
data_[Ti2Cr4P2N4] 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 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9371] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
3,734
false
2,988
Ti4 Sn2 C2
data_[Ti4Sn2C2] 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 [3.1718] _cell_length_b [3.1718] _cell_length_c [13.8022] ...
0.216073
N/A
N/A
train
original data
P6_3/mmc
1,579
false
1,253
Zr4 Al2 W4 C6
data_[Zr4Al2W4C6] 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 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 [3.1716] _cell_length_b [3.1...
0.794287
N/A
N/A
train
original data
P6_3/mmc
1,304
false
1,037
Cr2 Sn2 Mo4 C4
data_[Cr2Sn2Mo4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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 [3.1099] _cell_length_b [3...
0.758281
N/A
N/A
train
original data
P6_3/mmc
5,490
false
4,397
Sc2 Ta4 Al2 N4
data_[Sc2Ta4Al2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0374] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
25
false
21
Ti6 Ge2 C4
data_[Ti6Ge2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0945] _cell_length_b [3.0945] _cell_length_c [17.9308] ...
0.227529
N/A
N/A
train
original data
P6_3/mmc
4,767
false
3,817
Nb2 V2 Si2 N2
data_[Nb2V2Si2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0714] _cell_length_b [3.071...
1
N/A
N/A
train
original data
P6_3mc
4,402
false
3,527
Ti2 Cr2 P2 N2
data_[Ti2Cr2P2N2] 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 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 [3.0228] _cell_length_b [3.022...
1
N/A
N/A
train
original data
P6_3mc
1,038
false
826
Sc2 V4 Pb2 N4
data_[Sc2V4Pb2N4] 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 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 [3.1253] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
2,596
false
2,069
Ta2 Cr2 Si2 C2
data_[Ta2Cr2Si2C2] 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 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 [3.0545] _cell_length_b [3.0...
0.774057
N/A
N/A
train
original data
P6_3mc
3,592
false
2,872
Zr4 Sc2 P2 C4
data_[Zr4Sc2P2C4] 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 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 [3.4053] _cell_length_b [3.4...
0.796009
N/A
N/A
train
original data
P6_3/mmc
5,708
false
4,573
Zr2 Cr4 Ge2 N4
data_[Zr2Cr4Ge2N4] 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 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 [3.0923] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
671
false
5,028
Sc4 V4 In2 N6
data_[Sc4V4In2N6] 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 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 [3.0675] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
3,861
false
3,086
Hf2 Cr2 Cd2 N2
data_[Hf2Cr2Cd2N2] 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 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 [3.1629] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
4,439
false
3,559
Ga2 Mo4 W4 N6
data_[Ga2Mo4W4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8221] _cell_length_b [2.8...
1
N/A
N/A
train
original data
P6_3/mmc
1,872
false
1,488
Ta2 Ti2 Si2 C2
data_[Ta2Ti2Si2C2] 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_3mc] _cell_length_a [3.0901] _cell_length_b [3.0...
0.798068
N/A
N/A
train
original data
P6_3mc
4,876
false
3,903
Ta4 V4 C6 S2
data_[Ta4V4C6S2] 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 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 [3.1316] _cell_length_b [3.131...
0.795565
N/A
N/A
train
original data
P6_3/mmc
4,484
false
3,593
Hf4 Ti4 Al2 N6
data_[Hf4Ti4Al2N6] 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 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 [3.1140] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
2,869
false
2,293
Ta4 Nb4 In2 N6
data_[Ta4Nb4In2N6] 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 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 [3.1093] _cell_length_b [3...
0.99028
N/A
N/A
train
original data
P6_3/mmc
4,713
false
3,776
Hf4 Zr4 Sn2 C6
data_[Hf4Zr4Sn2C6] 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 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 [3.3374] _cell_length_b [3...
0.79621
N/A
N/A
train
original data
P6_3/mmc
4,480
false
3,589
Zr2 Cr2 Ge2 C2
data_[Zr2Cr2Ge2C2] 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 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 [3.1715] _cell_length_b [3.1...
0.763032
N/A
N/A
validation
original data
P6_3mc
1,375
false
5,104
V4 Sn2 W2 N4
data_[V4Sn2W2N4] 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 [3.0836] _cell_length_b [3.083...
1
N/A
N/A
train
original data
P6_3/mmc
5,391
false
4,317
V2 Mo2 Pb2 C2
data_[V2Mo2Pb2C2] 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 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 [3.1886] _cell_length_b [3.188...
0.792398
N/A
N/A
test
original data
P6_3mc
52
false
5,599
Zr4 Sc4 C6 S2
data_[Zr4Sc4C6S2] 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 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 [3.4027] _cell_length_b [3.4...
0.79754
N/A
N/A
train
original data
P6_3/mmc
4,465
false
3,578
Zr4 Ti4 Sn2 N6
data_[Zr4Ti4Sn2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1942] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
2,459
false
1,966
Hf4 Cr2 In2 N4
data_[Hf4Cr2In2N4] 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 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 [3.2131] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
4,689
false
6,037
Hf6 Ga2 N4
data_[Hf6Ga2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1905] _cell_length_b [3.1905] _cell_length_c [19.3515] ...
0.273038
N/A
N/A
validation
original data
P6_3/mmc
4,395
false
5,415
Sc8 P2 N6
data_[Sc8P2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.2373] _cell_length_b [3.2373] _cell_length_c [22.6871] _c...
0.251019
N/A
N/A
train
original data
P6_3/mmc
4,005
false
3,200
Nb4 Tl2 V4 C6
data_[Nb4Tl2V4C6] 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 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 [3.1019] _cell_length_b [3.1...
0.792398
N/A
N/A
train
original data
P6_3/mmc
2,167
false
1,727
Zr2 Mo4 Pb2 C4
data_[Zr2Mo4Pb2C4] 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 [3.2562] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
1,142
false
905
Ti4 Nb4 S2 N6
data_[Ti4Nb4S2N6] 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 [3.1601] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
377
false
303
Cd2 Mo4 N2
data_[Cd2Mo4N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9201] _cell_length_b [2.9201] _cell_length_c [15.1906] ...
0.283943
N/A
N/A
train
original data
P6_3/mmc
5,328
false
4,267
Sc2 Cr4 Ge2 C4
data_[Sc2Cr4Ge2C4] 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 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 [3.0568] _cell_length_b [3...
0.762857
N/A
N/A
train
original data
P6_3/mmc
5,819
false
4,656
Zr2 Al2 V4 N4
data_[Zr2Al2V4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0073] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
4,361
false
3,491
Sc4 Nb2 P2 C4
data_[Sc4Nb2P2C4] 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 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 [3.2512] _cell_length_b [3.2...
0.798068
N/A
N/A
train
original data
P6_3/mmc
2,915
false
2,329
Hf2 Ti2 Ge2 N2
data_[Hf2Ti2Ge2N2] 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 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 [3.1312] _cell_length_b [3.1...
1
N/A
N/A
test
original data
P6_3mc
1,700
false
5,766
Hf4 Zr4 Si2 C6
data_[Hf4Zr4Si2C6] 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 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 [3.3160] _cell_length_b [3...
0.797551
N/A
N/A
train
original data
P6_3/mmc
605
false
473
Y4B8Ru4
data_[Y4B8Ru4] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9245] _cell_length_b [5.3264] _cell_length_c [6.3627] _cell_a...
0.920186
N/A
null
train
synthetic, MP or NOMAD
Pnma
254
true
4,942
Ti4 V4 As2 N6
data_[Ti4V4As2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0210] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
2,845
false
2,272
Ti4 Cr4 In2 C6
data_[Ti4Cr4In2C6] 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 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 [3.0549] _cell_length_b [3...
0.756557
N/A
N/A
train
original data
P6_3/mmc
685
false
541
Ta2 Mn4 Sn2 C4
data_[Ta2Mn4Sn2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1009] _cell_length_b [3...
0.19983
N/A
N/A
train
original data
P6_3/mmc
612
false
480
V8 As2 N6
data_[V8As2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9880] _cell_length_b [2.9880] _cell_length_c [21.1719] _c...
0.307412
N/A
N/A
validation
original data
P6_3/mmc
5,582
false
5,530
Zr2 Ti4 Ga2 C4
data_[Zr2Ti4Ga2C4] 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 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 [3.1884] _cell_length_b [3...
0.787808
N/A
N/A
test
original data
P6_3/mmc
5,682
false
6,139
Ta2 In2 Mo2 N2
data_[Ta2In2Mo2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0420] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3mc
1,526
false
1,210
Cr2 Cd2 Mo4 C4
data_[Cr2Cd2Mo4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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 [2.9963] _cell_length_b [2...
0.759853
N/A
N/A
test
original data
P6_3/mmc
3,590
false
5,937
Hf4 Ta4 Ga2 C6
data_[Hf4Ta4Ga2C6] 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 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 [3.2091] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
642
false
506
Ta4 Si2 Mo2 C4
data_[Ta4Si2Mo2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 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 [3.1422] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
4,197
false
3,359
Sc6 Cd2 C4
data_[Sc6Cd2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3412] _cell_length_b [3.3412] _cell_length_c [21.2620] ...
0.223996
N/A
N/A
train
original data
P6_3/mmc
2,557
false
2,037