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 Tl2 W4 C6
data_[Sc4Tl2W4C6] 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 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 [3.1620] _cell_length_b [3.1...
0.797838
N/A
N/A
train
original data
P6_3/mmc
2,208
false
1,759
Ti2 V4 S2 N4
data_[Ti2V4S2N4] 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 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 [3.0071] _cell_length_b [3.007...
1
N/A
N/A
train
original data
P6_3/mmc
58
false
46
Y4B8Os4
data_[Y4B8Os4] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9147] _cell_length_b [5.3329] _cell_length_c [6.3912] _cell_a...
0.522839
N/A
null
train
synthetic, MP or NOMAD
Pnma
236
true
4,933
Ti2 Nb4 In2 N4
data_[Ti2Nb4In2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0532] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
1,078
false
858
Mn2 Cr2 C2 S2
data_[Mn2Cr2C2S2] 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 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 [3.0594] _cell_length_b [3.059...
0.178311
N/A
N/A
train
original data
P6_3mc
1,369
false
1,086
In2 W4 N2
data_[In2W4N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9095] _cell_length_b [2.9095] _cell_length_c [15.4630] _c...
0.236842
N/A
N/A
train
original data
P6_3/mmc
5,684
false
4,553
Cr8 As2 C6
data_[Cr8As2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9346] _cell_length_b [2.9346] _cell_length_c [21.1193] ...
0.173187
N/A
N/A
train
original data
P6_3/mmc
3,083
false
2,463
Zr4 Cd2 Mo4 N6
data_[Zr4Cd2Mo4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 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 [3.2254] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
1,735
false
5,140
In2 W8 N6
data_[In2W8N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8465] _cell_length_b [2.8465] _cell_length_c [27.6439] _c...
0.269539
N/A
N/A
test
original data
P6_3/mmc
4,035
false
5,980
V4 Ge2 C2
data_[V4Ge2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0031] _cell_length_b [3.0031] _cell_length_c [12.2204] _c...
0.222722
N/A
N/A
validation
original data
P6_3/mmc
396
false
5,002
Mn2 Nb2 Pb2 N2
data_[Mn2Nb2Pb2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1877] _cell_length_b [3.1...
0.307412
N/A
N/A
train
original data
P6_3mc
3,911
false
3,125
Sc4 Ti4 Pb2 C6
data_[Sc4Ti4Pb2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2155] _cell_length_b [3...
0.796484
N/A
N/A
train
original data
P6_3/mmc
3,728
false
2,983
Sc4 In2 W4 C6
data_[Sc4In2W4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [3.1602] _cell_length_b [3.1...
0.792398
N/A
N/A
train
original data
P6_3/mmc
1,585
false
1,258
Sc4 Ta4 P2 N6
data_[Sc4Ta4P2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1639] _cell_length_b [3.1...
1
N/A
N/A
validation
original data
P6_3/mmc
5,111
false
5,488
Ta2 Sn2 Mo2 C2
data_[Ta2Sn2Mo2C2] 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 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 [3.2215] _cell_length_b [3.2...
0.792398
N/A
N/A
validation
original data
P6_3mc
1,528
false
5,120
Nb8 Al2 N6
data_[Nb8Al2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0828] _cell_length_b [3.0828] _cell_length_c [24.4017] ...
0.248089
N/A
N/A
train
original data
P6_3/mmc
83
false
66
Zr4 Ti4 P2 C6
data_[Zr4Ti4P2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2817] _cell_length_b [3.2...
0.785908
N/A
N/A
train
original data
P6_3/mmc
144
false
113
V4 Si2 W2 N4
data_[V4Si2W2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8555] _cell_length_b [2.855...
1
N/A
N/A
train
original data
P6_3/mmc
3,518
false
2,811
Sc4 Ti4 Pb2 N6
data_[Sc4Ti4Pb2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1593] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
1,539
false
1,222
V4 Cd2 W2 N4
data_[V4Cd2W2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9906] _cell_length_b [2.990...
1
N/A
N/A
train
original data
P6_3/mmc
991
false
794
Zr4 Tl2 W2 N4
data_[Zr4Tl2W2N4] 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_3/mmc] _cell_length_a [3.2186] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3/mmc
5,955
false
4,768
Ta2 Cr2 Ge2 N2
data_[Ta2Cr2Ge2N2] 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 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 [3.0422] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3mc
2,732
false
2,186
V4 Cr2 Ge2 C4
data_[V4Cr2Ge2C4] 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 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 [2.9535] _cell_length_b [2.9...
0.758037
N/A
N/A
train
original data
P6_3/mmc
492
false
388
Nb4 Cr2 P2 N4
data_[Nb4Cr2P2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0633] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
619
false
484
Ga2 Mo2 W4 C4
data_[Ga2Mo2W4C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0726] _cell_length_b [3.0...
0.794247
N/A
N/A
train
original data
P6_3/mmc
1,819
false
1,449
Ta2 V2 P2 N2
data_[Ta2V2P2N2] 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 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 [3.1607] _cell_length_b [3.1607]...
1
N/A
N/A
train
original data
P6_3mc
5,967
false
4,776
Ta2 Ti2 Si2 N2
data_[Ta2Ti2Si2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0899] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3mc
333
false
266
Sc2 Mn4 Ga2 C4
data_[Sc2Mn4Ga2C4] 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 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 [3.0172] _cell_length_b [3...
0.226505
N/A
N/A
train
original data
P6_3/mmc
2,456
false
1,963
Ta4 Mn4 Ga2 N6
data_[Ta4Mn4Ga2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0901] _cell_length_b [3...
0.248292
N/A
N/A
train
original data
P6_3/mmc
3,594
false
2,874
V4 Pb2 W2 C4
data_[V4Pb2W2C4] 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 [3.1232] _cell_length_b [3.123...
0.792398
N/A
N/A
train
original data
P6_3/mmc
5,738
false
4,598
Sc2 Mo4 As2 N4
data_[Sc2Mo4As2N4] 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 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 [3.0849] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
6,009
false
4,808
Zr2 Ti4 Ge2 N4
data_[Zr2Ti4Ge2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1133] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
4,308
false
5,406
Zr4 Sc2 Ge2 C4
data_[Zr4Sc2Ge2C4] 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_3/mmc] _cell_length_a [3.3447] _cell_length_b [3...
0.795215
N/A
N/A
train
original data
P6_3/mmc
459
false
365
Hf4 Zr2 P2 N4
data_[Hf4Zr2P2N4] 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 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 [3.3299] _cell_length_b [3.3...
1
N/A
N/A
train
original data
P6_3/mmc
5,075
false
4,063
Ti4 Mn4 Ge2 C6
data_[Ti4Mn4Ge2C6] 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 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 [2.9928] _cell_length_b [2...
0.19983
N/A
N/A
train
original data
P6_3/mmc
1,437
false
1,139
Hf4 In2 W4 C6
data_[Hf4In2W4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 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 [3.1785] _cell_length_b [3.1...
0.793124
N/A
N/A
train
original data
P6_3/mmc
625
false
490
V4 Cr2 As2 C4
data_[V4Cr2As2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0214] _cell_length_b [3.0...
0.759446
N/A
N/A
train
original data
P6_3/mmc
5,617
false
4,498
Mn2 Al2 W4 N4
data_[Mn2Al2W4N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8053] _cell_length_b [2.8...
0.307412
N/A
N/A
train
original data
P6_3/mmc
2,426
false
1,940
Ti2 Nb4 Si2 N4
data_[Ti2Nb4Si2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0437] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
6,002
false
5,572
Tl2 W8 C6
data_[Tl2W8C6] 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 [23.9709] _c...
0.235034
N/A
N/A
train
original data
P6_3/mmc
5,384
false
4,312
Ta4 Sn2 W4 C6
data_[Ta4Sn2W4C6] 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 [3.1722] _cell_length_b [3.1...
0.794273
N/A
N/A
train
original data
P6_3/mmc
1,162
false
918
Hf4 Ti4 Sn2 N6
data_[Hf4Ti4Sn2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1720] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
1,608
false
1,278
Hf2 Cr2 P2 N2
data_[Hf2Cr2P2N2] 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 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 [3.2935] _cell_length_b [3.293...
1
N/A
N/A
train
original data
P6_3mc
732
false
580
Cr4 Cd2 N2
data_[Cr4Cd2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9047] _cell_length_b [2.9047] _cell_length_c [13.4510] ...
0.243463
N/A
N/A
train
original data
P6_3/mmc
3,480
false
2,787
Nb4 In2 Mo4 C6
data_[Nb4In2Mo4C6] 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 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 [3.1554] _cell_length_b [3...
0.794331
N/A
N/A
train
original data
P6_3/mmc
1,113
false
883
Cr4 In2 C2
data_[Cr4In2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [2.9800] _cell_length_b [2.9800] _cell_length_c [13.1627] ...
0.169116
N/A
N/A
train
original data
P6_3/mmc
4,891
false
3,915
Ti2 Mo4 Pb2 C4
data_[Ti2Mo4Pb2C4] 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 [3.1387] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
1,458
false
1,154
Sc2 Mn2 Ga2 N2
data_[Sc2Mn2Ga2N2] 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 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0024] _cell_length_b [3.0...
0.27883
N/A
N/A
train
original data
P6_3mc
3,758
false
3,007
Ti2 Tl2 Mo4 N4
data_[Ti2Tl2Mo4N4] 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 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 [3.0510] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,966
false
3,169
Mn2 Nb4 As2 N4
data_[Mn2Nb4As2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1071] _cell_length_b [3...
0.307412
N/A
N/A
train
original data
P6_3/mmc
5,620
false
4,501
Sc4 Nb4 Tl2 N6
data_[Sc4Nb4Tl2N6] 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_3/mmc] _cell_length_a [3.1205] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,126
false
3,298
Mn2 Mo2 P2 N2
data_[Mn2Mo2P2N2] 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 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 [3.0335] _cell_length_b [3.033...
0.236842
N/A
N/A
validation
original data
P6_3mc
2,618
false
5,234
Ta2 Nb2 Ge2 C2
data_[Ta2Nb2Ge2C2] 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 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 [3.2445] _cell_length_b [3.2...
0.796159
N/A
N/A
train
original data
P6_3mc
3,587
false
2,868
Ta4 Al2 V4 C6
data_[Ta4Al2V4C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0191] _cell_length_b [3.0...
0.798068
N/A
N/A
train
original data
P6_3/mmc
2,014
false
1,609
Cr4 Ga2 Mo2 N4
data_[Cr4Ga2Mo2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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 [3.0205] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,650
false
3,726
Ta2 Nb4 Ge2 N4
data_[Ta2Nb4Ge2N4] 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 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 [3.1461] _cell_length_b [3...
0.997076
N/A
N/A
train
original data
P6_3/mmc
3,469
false
2,779
Nb4 Mo4 Pb2 N6
data_[Nb4Mo4Pb2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2779] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
1,565
false
1,240
Zr4 Ta2 Pb2 C4
data_[Zr4Ta2Pb2C4] 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 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 [3.3227] _cell_length_b [3...
0.79588
N/A
N/A
train
original data
P6_3/mmc
5,903
false
4,724
Cr4 Sn2 W4 N6
data_[Cr4Sn2W4N6] 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_3/mmc] _cell_length_a [2.9529] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
373
false
300
Li4B4Ir4
data_[Li16B16Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.1424] _cell_length_b [9.1892] _cell_length_c [10.4638] _...
0.490937
N/A
null
validation
synthetic, MP or NOMAD
Fddd
127
true
5,583
Mn2 Nb2 S2 N2
data_[Mn2Nb2S2N2] 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 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 [3.1630] _cell_length_b [3.163...
0.236842
N/A
N/A
train
original data
P6_3mc
363
false
293
Fe2B2
data_[Fe4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9049] _cell_length_b [7.5838] _cell_length_c [2.9208] _cell_angle_alpha [90.0000] _cell_ang...
0.079488
N/A
null
train
synthetic, MP or NOMAD
Cmcm
41
true
4,827
Hf4 Mo2 Pb2 C4
data_[Hf4Mo2Pb2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 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 [3.3115] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
3,753
false
3,002
Hf4 Zr4 Al2 C6
data_[Hf4Zr4Al2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3152] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
3,747
false
2,999
Ti4 Cr4 In2 N6
data_[Ti4Cr4In2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9950] _cell_length_b [2...
1
N/A
N/A
validation
original data
P6_3/mmc
35
false
4,962
Zr4 Nb4 Sn2 N6
data_[Zr4Nb4Sn2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 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 [3.2382] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,976
false
3,177
Ti4 Mn2 Pb2 C4
data_[Ti4Mn2Pb2C4] 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 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 [3.1637] _cell_length_b [3...
0.207515
N/A
N/A
train
original data
P6_3/mmc
733
false
581
V4 Cr4 Pb2 N6
data_[V4Cr4Pb2N6] 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 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 [3.0449] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
137
false
108
Zr4 Cr4 P2 N6
data_[Zr4Cr4P2N6] 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 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 [3.1412] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
4,010
false
3,205
Ta2 Mo4 Pb2 N4
data_[Ta2Mo4Pb2N4] 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 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 [3.2114] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,931
false
3,947
Hf2 Sc4 P2 C4
data_[Hf2Sc4P2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3171] _cell_length_b [3.3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
5,850
false
4,682
Ti4 Nb4 As2 N6
data_[Ti4Nb4As2N6] 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 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 [3.0847] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
519
false
405
Ta2 V4 Cd2 N4
data_[Ta2V4Cd2N4] 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 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 [3.0028] _cell_length_b [3.0...
1
N/A
N/A
validation
original data
P6_3/mmc
1,271
false
5,092
W4 C2 S2
data_[W4C2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.1738] _cell_length_b [3.1738] _cell_length_c [11.9894] _cel...
0.236842
N/A
N/A
test
original data
P6_3/mmc
4,761
false
6,045
Sc2 V2 As2 N2
data_[Sc2V2As2N2] 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 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 [3.1723] _cell_length_b [3.172...
1
N/A
N/A
train
original data
P6_3mc
1,013
false
809
Zr6 S2 N4
data_[Zr6S2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [3.2936] _cell_length_b [3.2936] _cell_length_c [17.7265] _c...
0.236842
N/A
N/A
train
original data
P6_3/mmc
2,828
false
2,259
Ta4 Cr2 Si2 N4
data_[Ta4Cr2Si2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9641] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
3,207
false
2,562
V4 Ga2 W4 C6
data_[V4Ga2W4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0463] _cell_length_b [3.046...
0.792398
N/A
N/A
train
original data
P6_3/mmc
1,948
false
1,554
Zr4 Mo2 As2 N4
data_[Zr4Mo2As2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4146] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,564
false
3,661
In2 W6 N4
data_[In2W6N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8614] _cell_length_b [2.8614] _cell_length_c [21.6425] _c...
0.237951
N/A
N/A
train
original data
P6_3/mmc
5,081
false
4,069
Hf4 Zr4 Ge2 N6
data_[Hf4Zr4Ge2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2426] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
2,050
false
1,638
Mn2 V2 P2 N2
data_[Mn2V2P2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [2.9873] _cell_length_b [2.9873]...
0.307412
N/A
N/A
validation
original data
P6_3mc
524
false
5,016
Mn4 Al2 Cr2 C4
data_[Mn4Al2Cr2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8756] _cell_length_b [2...
0.178311
N/A
N/A
validation
original data
P6_3/mmc
2,581
false
5,230
Cr4 Si2 Mo2 C4
data_[Cr4Si2Mo2C4] 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_3/mmc] _cell_length_a [3.0037] _cell_length_b [3...
0.763783
N/A
N/A
train
original data
P6_3/mmc
4,557
false
3,657
Ta4 V2 In2 N4
data_[Ta4V2In2N4] 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 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 [3.0428] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
3,322
false
2,661
V2 Cr4 Cd2 N4
data_[V2Cr4Cd2N4] 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 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 [2.9025] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
505
false
398
Ti4 Mo4 As2 N6
data_[Ti4Mo4As2N6] 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 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 [3.0240] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
185
false
148
Sc4 Nb4 Ge2 N6
data_[Sc4Nb4Ge2N6] 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 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 [3.1093] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,071
false
3,249
Zr4 Mn2 Pb2 N4
data_[Zr4Mn2Pb2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2443] _cell_length_b [3...
0.254181
N/A
N/A
train
original data
P6_3/mmc
3,754
false
3,003
Mn2 P2 W2 C2
data_[Mn2P2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 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 [3.1153] _cell_length_b [3.1153]...
0.215674
N/A
N/A
train
original data
P6_3mc
1,596
false
1,268
Mo2 As2 W2 N2
data_[Mo2As2W2N2] 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_3mc] _cell_length_a [3.0080] _cell_length_b [3.008...
1
N/A
N/A
train
original data
P6_3mc
840
false
665
Ti4 W2 C4 S2
data_[Ti4W2C4S2] 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 [3.1758] _cell_length_b [3.175...
0.792398
N/A
N/A
train
original data
P6_3/mmc
1,932
false
1,540
Zr2 Al2 W2 C2
data_[Zr2Al2W2C2] 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_3mc] _cell_length_a [3.1376] _cell_length_b [3.137...
0.792398
N/A
N/A
train
original data
P6_3mc
2,261
false
1,798
Nb8 Tl2 C6
data_[Nb8Tl2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1742] _cell_length_b [3.1742] _cell_length_c [25.1813] ...
0.220146
N/A
N/A
train
original data
P6_3/mmc
4,235
false
3,391
Zr2 Nb2 Ga2 N2
data_[Zr2Nb2Ga2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1865] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
1,659
false
1,320
Ti2 Nb4 Cd2 C4
data_[Ti2Nb4Cd2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1717] _cell_length_b [3...
0.798068
N/A
N/A
validation
original data
P6_3/mmc
5,303
false
5,504
Nb2 V2 As2 N2
data_[Nb2V2As2N2] 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 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 [3.1965] _cell_length_b [3.196...
1
N/A
N/A
train
original data
P6_3mc
4,794
false
3,839
Ti4 Al2 Cr4 C6
data_[Ti4Al2Cr4C6] 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 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 [2.9483] _cell_length_b [2...
0.762016
N/A
N/A
train
original data
P6_3/mmc
262
false
206
Hf2 Mn4 Cd2 C4
data_[Hf2Mn4Cd2C4] 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 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 [3.0843] _cell_length_b [3...
0.236842
N/A
N/A
train
original data
P6_3/mmc
5,767
false
4,618
Ti2 V4 Pb2 N4
data_[Ti2V4Pb2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0846] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
5,245
false
4,202