Datasets:
Jamie1701
/
spliced_dataset_split

Dataset card Data Studio Files
xet
 Community
1
pretty_formula
stringlengths
4
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CIF
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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
Sc4 Ti2 Tl2 N4
data_[Sc4Ti2Tl2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1813] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,874
false
4,701
Ti6 Tl2 N4
data_[Ti6Tl2N4] 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 [3.0915] _cell_length_b [3.0915] _cell_length_c [18.8962] ...
0.245152
N/A
N/A
train
original data
P6_3/mmc
2,206
false
1,758
Cr2 Mo4 S2 N4
data_[Cr2Mo4S2N4] 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 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 [2.9504] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
1,795
false
1,427
Hf2 Ta2 C2 S2
data_[Hf2Ta2C2S2] 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 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 [3.3423] _cell_length_b [3.342...
0.792398
N/A
N/A
train
original data
P6_3mc
2,930
false
2,339
Nb4 Al2 Mo2 C4
data_[Nb4Al2Mo2C4] 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 [3.0942] _cell_length_b [3...
0.793932
N/A
N/A
validation
original data
P6_3/mmc
3,259
false
5,289
Hf6 S2 N4
data_[Hf6S2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [3.2361] _cell_length_b [3.2361] _cell_length_c [17.6272] _c...
0.236842
N/A
N/A
train
original data
P6_3/mmc
5,958
false
4,771
Zr2 Mn4 P2 N4
data_[Zr2Mn4P2N4] 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 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 [3.1889] _cell_length_b [3.1...
0.265177
N/A
N/A
train
original data
P6_3/mmc
562
false
436
Hf4 Ti2 In2 C4
data_[Hf4Ti2In2C4] 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 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 [3.2565] _cell_length_b [3...
0.798068
N/A
N/A
test
original data
P6_3/mmc
3,641
false
5,941
Sc4 Mo4 P2 N6
data_[Sc4Mo4P2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1055] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
3,568
false
2,855
Hf4 Ge2 Mo2 C4
data_[Hf4Ge2Mo2C4] 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 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 [3.2589] _cell_length_b [3...
0.796827
N/A
N/A
train
original data
P6_3/mmc
1,187
false
937
Sc2 Cr2 P2 N2
data_[Sc2Cr2P2N2] 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 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 [3.0799] _cell_length_b [3.079...
1
N/A
N/A
train
original data
P6_3mc
560
false
434
Hf2 V4 C4 S2
data_[Hf2V4C4S2] 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 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 [3.1624] _cell_length_b [3.162...
0.798068
N/A
N/A
train
original data
P6_3/mmc
1,601
false
1,272
Ta4 Mn4 In2 N6
data_[Ta4Mn4In2N6] 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_3/mmc] _cell_length_a [3.1212] _cell_length_b [3...
0.262485
N/A
N/A
train
original data
P6_3/mmc
1,633
false
1,300
Hf4 Nb2 Cd2 N4
data_[Hf4Nb2Cd2N4] 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 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 [3.2379] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,840
false
4,673
Hf2 Ti4 Sn2 C4
data_[Hf2Ti4Sn2C4] 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 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 [3.2215] _cell_length_b [3...
0.796444
N/A
N/A
train
original data
P6_3/mmc
5,816
false
4,654
Hf4 Sn2 Mo4 N6
data_[Hf4Sn2Mo4N6] 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_3/mmc] _cell_length_a [3.2616] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
4,269
false
5,999
Mn2 Tl2 Cr4 C4
data_[Mn2Tl2Cr4C4] 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 [3.0128] _cell_length_b [3...
0.172613
N/A
N/A
train
original data
P6_3/mmc
2,669
false
2,131
Hf4 Mn2 Al2 C4
data_[Hf4Mn2Al2C4] 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 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 [3.1781] _cell_length_b [3...
0.214544
N/A
N/A
train
original data
P6_3/mmc
1,285
false
1,020
V2 W2 C2 S2
data_[V2W2C2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 W 2.3600 1.3500 0.7667 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 [3.1830] _cell_length_b [3.1830] _...
0.792398
N/A
N/A
train
original data
P6_3mc
423
false
336
V6 Ge2 N4
data_[V6Ge2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9376] _cell_length_b [2.9376] _cell_length_c [17.2713] _c...
0.269728
N/A
N/A
train
original data
P6_3/mmc
5,533
false
4,435
Sc4 Ta2 Pb2 C4
data_[Sc4Ta2Pb2C4] 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 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 [3.2808] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
2,726
false
2,180
Sc2 Al2 V2 C2
data_[Sc2Al2V2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0668] _cell_length_b [3.066...
0.792398
N/A
N/A
train
original data
P6_3mc
660
false
523
Ta4 Sn2 W2 C4
data_[Ta4Sn2W2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1651] _cell_length_b [3.1...
0.796838
N/A
N/A
train
original data
P6_3/mmc
5,886
false
4,711
Zr4 Ge2 N2
data_[Zr4Ge2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2866] _cell_length_b [3.2866] _cell_length_c [13.6701] ...
0.236842
N/A
N/A
train
original data
P6_3/mmc
5,388
false
4,315
Sc4 Ti2 Ge2 N4
data_[Sc4Ti2Ge2N4] 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 [3.1392] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
436
false
348
Nb8 P2 C6
data_[Nb8P2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2156] _cell_length_b [3.2156] _cell_length_c [22.1429] _c...
0.215038
N/A
N/A
train
original data
P6_3/mmc
4,918
false
3,937
Nb2B2
data_[Nb4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3124] _cell_length_b [8.7811] _cell_length_c [3.1754] _cell_angle_alpha [90.0000] _cell_ang...
0.523351
N/A
null
train
synthetic, MP or NOMAD
Cmcm
9
true
4,815
Hf4 V2 Ga2 C4
data_[Hf4V2Ga2C4] 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_3/mmc] _cell_length_a [3.1979] _cell_length_b [3.1...
0.795934
N/A
N/A
train
original data
P6_3/mmc
4,582
false
3,675
Ti2 Nb4 Sn2 N4
data_[Ti2Nb4Sn2N4] 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 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 [3.0853] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,287
false
4,233
Zr4 V2 Si2 N4
data_[Zr4V2Si2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1171] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
564
false
438
Zr2 Al2 Cr2 N2
data_[Zr2Al2Cr2N2] 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 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 [3.0979] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3mc
1,420
false
1,126
V4 Pb2 W4 C6
data_[V4Pb2W4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [3.1115] _cell_length_b [3.111...
0.792589
N/A
N/A
train
original data
P6_3/mmc
4,960
false
3,969
V2 Sn2 Mo4 N4
data_[V2Sn2Mo4N4] 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 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 [3.0864] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
3,842
false
3,071
Hf4 Ge2 Mo4 N6
data_[Hf4Ge2Mo4N6] 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 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 [3.2077] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
5,019
false
5,483
Zr2 Sc2 Ge2 C2
data_[Zr2Sc2Ge2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3258] _cell_length_b [3.3...
0.792578
N/A
N/A
train
original data
P6_3mc
4,613
false
3,701
Hf4 Cr4 Ge2 C6
data_[Hf4Cr4Ge2C6] 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 [3.0882] _cell_length_b [3...
0.759478
N/A
N/A
train
original data
P6_3/mmc
1,127
false
892
Ni20Sn4B8O40
data_[Ni20Sn4B8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3944] _cell_length_b [6.176...
0.404689
N/A
null
train
synthetic, MP or NOMAD
Pnma
241
true
4,935
Sc6 S2 N4
data_[Sc6S2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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_3/mmc] _cell_length_a [3.2909] _cell_length_b [3.2909] _cell_length_c [16.9375] _c...
0.248162
N/A
N/A
train
original data
P6_3/mmc
5,107
false
4,092
Hf4 V4 As2 N6
data_[Hf4V4As2N6] 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 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 [3.1569] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
3,414
false
2,734
Ti2 Al2 Mo4 C4
data_[Ti2Al2Mo4C4] 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 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 [3.0005] _cell_length_b [3...
0.797252
N/A
N/A
train
original data
P6_3/mmc
1,336
false
1,060
Ti4 Mn4 Si2 C6
data_[Ti4Mn4Si2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9768] _cell_length_b [2...
0.224873
N/A
N/A
train
original data
P6_3/mmc
783
false
622
Nb4 Al2 Cr2 N4
data_[Nb4Al2Cr2N4] 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 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 [2.9751] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
347
false
279
Ti4 V4 Sn2 N6
data_[Ti4V4Sn2N6] 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 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 [3.0298] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
2,809
false
2,242
Ta6 P2 C4
data_[Ta6P2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2031] _cell_length_b [3.2031] _cell_length_c [17.0987] _c...
0.19983
N/A
N/A
train
original data
P6_3/mmc
2,377
false
1,898
Ta2 Mo2 As2 C2
data_[Ta2Mo2As2C2] 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 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 [3.2738] _cell_length_b [3.2...
0.794993
N/A
N/A
train
original data
P6_3mc
781
false
620
Zr2 Ta4 Si2 C4
data_[Zr2Ta4Si2C4] 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 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 [3.2420] _cell_length_b [3...
0.797429
N/A
N/A
train
original data
P6_3/mmc
2,886
false
2,305
In2 Mo4 N2
data_[In2Mo4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2034] _cell_length_b [3.2034] _cell_length_c [13.4516] ...
0.258592
N/A
N/A
train
original data
P6_3/mmc
4,604
false
3,695
Zr4 Cr2 Ga2 C4
data_[Zr4Cr2Ga2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2010] _cell_length_b [3...
0.76563
N/A
N/A
train
original data
P6_3/mmc
3,943
false
3,150
Hf4 Ti2 Si2 N4
data_[Hf4Ti2Si2N4] 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 [3.1049] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
399
false
318
Nb4 Cr4 Ga2 C6
data_[Nb4Cr4Ga2C6] 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 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 [3.0676] _cell_length_b [3...
0.756079
N/A
N/A
train
original data
P6_3/mmc
4,880
false
3,906
Hf4 Ti4 Cd2 C6
data_[Hf4Ti4Cd2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1996] _cell_length_b [3...
0.797477
N/A
N/A
train
original data
P6_3/mmc
5,260
false
4,213
Zr2 V2 In2 N2
data_[Zr2V2In2N2] 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 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 [3.1727] _cell_length_b [3.172...
1
N/A
N/A
test
original data
P6_3mc
4,327
false
6,007
Ta2 Mn2 Pb2 N2
data_[Ta2Mn2Pb2N2] 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 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 [3.1291] _cell_length_b [3.1...
0.307412
N/A
N/A
train
original data
P6_3mc
4,151
false
3,320
Nb4 Cr4 Si2 N6
data_[Nb4Cr4Si2N6] 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 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 [2.9743] _cell_length_b [2...
1
N/A
N/A
test
original data
P6_3/mmc
2,836
false
5,873
Sc2 As2 W2 N2
data_[Sc2As2W2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2492] _cell_length_b [3.249...
1
N/A
N/A
train
original data
P6_3mc
699
false
555
Al2 V4 Cr4 C6
data_[Al2V4Cr4C6] 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 [2.8928] _cell_length_b [2.8...
0.763899
N/A
N/A
train
original data
P6_3/mmc
952
false
758
Mn2 Nb2 Ga2 C2
data_[Mn2Nb2Ga2C2] 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 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 [3.0489] _cell_length_b [3.0...
0.202616
N/A
N/A
train
original data
P6_3mc
5,500
false
4,406
Mn4 Nb4 Sn2 N6
data_[Mn4Nb4Sn2N6] 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 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 [3.1404] _cell_length_b [3...
0.304449
N/A
N/A
train
original data
P6_3/mmc
2,746
false
2,196
Ta4 Al2 Mo2 N4
data_[Ta4Al2Mo2N4] 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 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 [2.9381] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
2,615
false
2,087
Hf2 Nb4 Ga2 N4
data_[Hf2Nb4Ga2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1088] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,169
false
3,336
Sc4 Cr2 P2 C4
data_[Sc4Cr2P2C4] 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 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 [3.1160] _cell_length_b [3.1...
0.755117
N/A
N/A
train
original data
P6_3/mmc
4,424
false
3,546
Ti2 Cr2 Pb2 N2
data_[Ti2Cr2Pb2N2] 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 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 [3.1707] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
2,011
false
1,607
Mn4 Al2 W2 C4
data_[Mn4Al2W2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9819] _cell_length_b [2.9...
0.215068
N/A
N/A
test
original data
P6_3/mmc
1,634
false
5,756
Hf4 Mn4 S2 N6
data_[Hf4Mn4S2N6] 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 [3.2211] _cell_length_b [3.2...
0.289866
N/A
N/A
train
original data
P6_3/mmc
3,163
false
2,529
Sc4 Ti4 Tl2 C6
data_[Sc4Ti4Tl2C6] 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 [3.2442] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
4,660
false
3,734
Sc2 Ga2 Mo4 N4
data_[Sc2Ga2Mo4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [3.0030] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
2,959
false
5,262
Ti4 Al2 V4 C6
data_[Ti4Al2V4C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9952] _cell_length_b [2.9...
0.798068
N/A
N/A
train
original data
P6_3/mmc
5,325
false
4,264
Hf2 Mn2 Al2 N2
data_[Hf2Mn2Al2N2] 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 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0546] _cell_length_b [3.0...
0.259822
N/A
N/A
test
original data
P6_3mc
2,251
false
5,814
Ti6 Al2 N4
data_[Ti6Al2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9945] _cell_length_b [2.9945] _cell_length_c [18.5225] ...
0.272844
N/A
N/A
train
original data
P6_3/mmc
1,951
false
1,557
Nb8 Ge2 N6
data_[Nb8Ge2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 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 [3.1318] _cell_length_b [3.1318] _cell_length_c [23.4541] ...
0.264269
N/A
N/A
train
original data
P6_3/mmc
5,791
false
4,637
Ta2 Cr2 Pb2 C2
data_[Ta2Cr2Pb2C2] 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_3mc] _cell_length_a [3.2719] _cell_length_b [3.2...
0.763949
N/A
N/A
train
original data
P6_3mc
1,818
false
1,448
Sc6 Tl2 C4
data_[Sc6Tl2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3641] _cell_length_b [3.3641] _cell_length_c [21.3950] ...
0.203457
N/A
N/A
train
original data
P6_3/mmc
620
false
485
Ta2 W4 C4 S2
data_[Ta2W4C4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 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 [3.1238] _cell_length_b [3.123...
0.798068
N/A
N/A
train
original data
P6_3/mmc
3,094
false
2,472
Ga2 Mo2 W4 N4
data_[Ga2Mo2W4N4] 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 [2.8305] _cell_length_b [2.8...
1
N/A
N/A
train
original data
P6_3/mmc
4,555
false
3,655
Nb2 In2 W4 N4
data_[Nb2In2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9314] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
1,216
false
962
Ti4 Mn2 As2 N4
data_[Ti4Mn2As2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1161] _cell_length_b [3...
0.274918
N/A
N/A
test
original data
P6_3/mmc
4,470
false
6,020
Mn2 Nb4 Cd2 N4
data_[Mn2Nb4Cd2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0377] _cell_length_b [3...
0.307412
N/A
N/A
validation
original data
P6_3/mmc
2,106
false
5,175
Nb2 V2 In2 N2
data_[Nb2V2In2N2] 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 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 [3.1038] _cell_length_b [3.103...
1
N/A
N/A
train
original data
P6_3mc
890
false
710
Mn2 V4 P2 C4
data_[Mn2V4P2C4] 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 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 [3.0459] _cell_length_b [3.045...
0.200674
N/A
N/A
train
original data
P6_3/mmc
2,385
false
1,903
Ti2Ag2B2
data_[Ti4Ag4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3425] _cell_length_b [15.0378] _cell_length_c [3.0706] _cel...
0.483865
N/A
null
train
synthetic, MP or NOMAD
Cmcm
148
true
4,900
Zr4 Sn2 Mo4 C6
data_[Zr4Sn2Mo4C6] 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 [3.2149] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
3,732
false
2,986
Ta4 Ga2 Mo2 C4
data_[Ta4Ga2Mo2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 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 [3.0983] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
5,080
false
4,068
Ti4 W4 C6 S2
data_[Ti4W4C6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [3.0665] _cell_length_b [3.066...
0.798068
N/A
N/A
validation
original data
P6_3/mmc
4,675
false
5,448
Hf4 Ta4 Si2 C6
data_[Hf4Ta4Si2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1980] _cell_length_b [3...
0.795684
N/A
N/A
train
original data
P6_3/mmc
1,835
false
1,462
Al2 W6 N4
data_[Al2W6N4] 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 [2.8183] _cell_length_b [2.8183] _cell_length_c [20.9093] _c...
0.249045
N/A
N/A
train
original data
P6_3/mmc
3,982
false
3,181
Mn2 Sn2 Mo2 C2
data_[Mn2Sn2Mo2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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_3mc] _cell_length_a [3.1037] _cell_length_b [3.1...
0.200826
N/A
N/A
train
original data
P6_3mc
2,457
false
1,964
Cr4 Sn2 C2
data_[Cr4Sn2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0348] _cell_length_b [3.0348] _cell_length_c [12.7455] ...
0.178311
N/A
N/A
train
original data
P6_3/mmc
3,148
false
2,516
Sc2 V4 Pb2 C4
data_[Sc2V4Pb2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1643] _cell_length_b [3.1...
0.798068
N/A
N/A
train
original data
P6_3/mmc
4,389
false
3,516
Ta2 Nb2 Pb2 N2
data_[Ta2Nb2Pb2N2] 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 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...
0.997076
N/A
N/A
train
original data
P6_3mc
2,295
false
1,829
Cr2 Sn2 W2 N2
data_[Cr2Sn2W2N2] 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 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 [3.1027] _cell_length_b [3.102...
1
N/A
N/A
train
original data
P6_3mc
639
false
503
Hf2 Sc4 S2 N4
data_[Hf2Sc4S2N4] 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_3/mmc] _cell_length_a [3.2987] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3/mmc
3,613
false
2,890
B6Co12Y
data_[Y3Co36B18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3451] _cell_length_b [9.3451] _cell_length_c [7.3552] _cell...
0.627678
N/A
null
train
synthetic, MP or NOMAD
R-3m
261
true
4,945
Ti4 Mo2 Pb2 C4
data_[Ti4Mo2Pb2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 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 [3.1885] _cell_length_b [3...
0.792398
N/A
N/A
test
original data
P6_3/mmc
3,913
false
5,969
Sc4 Ti4 Ga2 C6
data_[Sc4Ti4Ga2C6] 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 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 [3.1498] _cell_length_b [3...
0.797503
N/A
N/A
test
original data
P6_3/mmc
917
false
5,685
Hf4 Nb4 In2 C6
data_[Hf4Nb4In2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2486] _cell_length_b [3...
0.798068
N/A
N/A
validation
original data
P6_3/mmc
2,139
false
5,181
Cr8 Si2 N6
data_[Cr8Si2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8049] _cell_length_b [2.8049] _cell_length_c [21.8707] ...
0.245126
N/A
N/A
train
original data
P6_3/mmc
1,882
false
1,496
Al2 V8 N6
data_[Al2V8N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9262] _cell_length_b [2.9262] _cell_length_c [22.3960] _c...
0.259199
N/A
N/A
train
original data
P6_3/mmc
2,484
false
1,984
Hf2 Al2 Cr4 C4
data_[Hf2Al2Cr4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0501] _cell_length_b [3...
0.771182
N/A
N/A
test
original data
P6_3/mmc
5,251
false
6,098
Sc4 Mo2 S2 N4
data_[Sc4Mo2S2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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_3/mmc] _cell_length_a [3.2693] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3/mmc
1,393
false
1,105
Zr4 Ti2 P2 N4
data_[Zr4Ti2P2N4] 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 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 [3.2468] _cell_length_b [3.2...
1
N/A
N/A
test
original data
P6_3/mmc
478
false
5,643