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
Hf2 Sc2 P2 C2
data_[Hf2Sc2P2C2] 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_3mc] _cell_length_a [3.4339] _cell_length_b [3.433...
0.792398
N/A
N/A
validation
original data
P6_3mc
2,075
false
5,173
Ta4 Nb2 Ga2 C4
data_[Ta4Nb2Ga2C4] 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 [3.1153] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
3,871
false
3,096
Hf2 Mo4 C4 S2
data_[Hf2Mo4C4S2] 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 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 [3.1585] _cell_length_b [3.1...
0.79746
N/A
N/A
train
original data
P6_3/mmc
4,349
false
3,480
Zr2 Nb2 S2 N2
data_[Zr2Nb2S2N2] 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 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 [3.3422] _cell_length_b [3.342...
1
N/A
N/A
train
original data
P6_3mc
2,226
false
1,772
Zr2 Cd2 W4 N4
data_[Zr2Cd2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0789] _cell_length_b [3.0...
1
N/A
N/A
test
original data
P6_3/mmc
4,929
false
6,064
Ti2 Al2 W4 C4
data_[Ti2Al2W4C4] 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 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 [2.9923] _cell_length_b [2.9...
0.793756
N/A
N/A
test
original data
P6_3/mmc
2,555
false
5,843
Cr2 Cd2 Mo4 N4
data_[Cr2Cd2Mo4N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8739] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
3,730
false
2,985
V2 Si2 W4 C4
data_[V2Si2W4C4] 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 [3.0280] _cell_length_b [3.028...
0.798068
N/A
N/A
train
original data
P6_3/mmc
5,433
false
4,351
Mn4 Nb2 Ga2 N4
data_[Mn4Nb2Ga2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0802] _cell_length_b [3...
0.273895
N/A
N/A
train
original data
P6_3/mmc
4,881
false
3,907
Sc8 Si2 N6
data_[Sc8Si2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [3.1936] _cell_length_b [3.1936] _cell_length_c [23.8659] ...
0.283295
N/A
N/A
train
original data
P6_3/mmc
2,866
false
2,290
Hf2 V2 In2 C2
data_[Hf2V2In2C2] 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 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 [3.1913] _cell_length_b [3.191...
0.793012
N/A
N/A
train
original data
P6_3mc
1,321
false
1,049
Hf2 Ti2 In2 N2
data_[Hf2Ti2In2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1703] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
3,665
false
2,934
Ta6 Ge2 C4
data_[Ta6Ge2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1519] _cell_length_b [3.1519] _cell_length_c [18.4969] ...
0.22375
N/A
N/A
train
original data
P6_3/mmc
1,289
false
1,024
Mn2 Pb2 W2 N2
data_[Mn2Pb2W2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 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 [3.1196] _cell_length_b [3.119...
0.307412
N/A
N/A
train
original data
P6_3mc
2,745
false
2,195
Mo4 Pb2 N2
data_[Mo4Pb2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2914] _cell_length_b [3.2914] _cell_length_c [13.2962] ...
0.307412
N/A
N/A
train
original data
P6_3/mmc
2,838
false
2,267
Hf2 Nb4 S2 N4
data_[Hf2Nb4S2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1887] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
4,976
false
3,982
V4 Ga2 Mo4 C6
data_[V4Ga2Mo4C6] 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 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 [3.0355] _cell_length_b [3.0...
0.792455
N/A
N/A
validation
original data
P6_3/mmc
219
false
4,984
Ti2 Nb2 Tl2 N2
data_[Ti2Nb2Tl2N2] 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 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1696] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
1,595
false
1,267
Sc2 Ta4 Tl2 N4
data_[Sc2Ta4Tl2N4] 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 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 [3.0789] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
644
false
508
Sc2 Ti4 As2 C4
data_[Sc2Ti4As2C4] 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 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 [3.2171] _cell_length_b [3...
0.79582
N/A
N/A
test
original data
P6_3/mmc
5,968
false
6,176
Zr4 Si2 Mo4 C6
data_[Zr4Si2Mo4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [3.1884] _cell_length_b [3...
0.793631
N/A
N/A
train
original data
P6_3/mmc
1,358
false
1,077
Zr2 Mn4 Si2 C4
data_[Zr2Mn4Si2C4] 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 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 [3.1001] _cell_length_b [3...
0.206587
N/A
N/A
train
original data
P6_3/mmc
4,827
false
3,863
Ta2 Cr2 Cd2 N2
data_[Ta2Cr2Cd2N2] 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 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 [3.0732] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3mc
1,657
false
1,318
Ti4 Cr2 P2 N4
data_[Ti4Cr2P2N4] 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 [3.0689] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
4,486
false
3,595
Ta4 Nb2 Tl2 N4
data_[Ta4Nb2Tl2N4] 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 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 [3.1370] _cell_length_b [3...
0.997076
N/A
N/A
train
original data
P6_3/mmc
4,954
false
3,963
Hf2 Tl2 W4 C4
data_[Hf2Tl2W4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 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 [3.1179] _cell_length_b [3.1...
0.794498
N/A
N/A
validation
original data
P6_3/mmc
5,972
false
5,569
Ti4 Mn4 As2 C6
data_[Ti4Mn4As2C6] 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_3/mmc] _cell_length_a [3.0683] _cell_length_b [3...
0.212058
N/A
N/A
test
original data
P6_3/mmc
1,781
false
5,773
Zr4 Sc2 Sn2 N4
data_[Zr4Sc2Sn2N4] 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 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 [3.2503] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
4,249
false
5,997
Sc4 Ta4 As2 N6
data_[Sc4Ta4As2N6] 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 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 [3.1734] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
2,842
false
5,874
Zr4 Tl2 N2
data_[Zr4Tl2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3191] _cell_length_b [3.3191] _cell_length_c [14.9879] ...
0.307412
N/A
N/A
train
original data
P6_3/mmc
310
false
246
Mn2 Cd2 W4 N4
data_[Mn2Cd2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [2.8473] _cell_length_b [2.8...
0.236842
N/A
N/A
train
original data
P6_3/mmc
6,004
false
4,804
V2 In2 Mo4 C4
data_[V2In2Mo4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [3.0272] _cell_length_b [3.0...
0.796941
N/A
N/A
test
original data
P6_3/mmc
5,593
false
6,135
Ti2 Al2 W2 N2
data_[Ti2Al2W2N2] 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 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 [2.9481] _cell_length_b [2.948...
1
N/A
N/A
train
original data
P6_3mc
4,426
false
3,548
Zr2 Cr2 In2 C2
data_[Zr2Cr2In2C2] 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 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 [3.2053] _cell_length_b [3.2...
0.760258
N/A
N/A
test
original data
P6_3mc
1,121
false
5,711
Mn2 In2 Mo2 C2
data_[Mn2In2Mo2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 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 [3.0572] _cell_length_b [3.0...
0.19983
N/A
N/A
validation
original data
P6_3mc
4,620
false
5,436
Zr4 Sc2 Ga2 N4
data_[Zr4Sc2Ga2N4] 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 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 [3.2515] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
4,271
false
6,000
Mn2 Tl2 V4 C4
data_[Mn2Tl2V4C4] 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 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 [3.0383] _cell_length_b [3.0...
0.220876
N/A
N/A
train
original data
P6_3/mmc
3,610
false
2,887
Ta4 Ti2 Ge2 N4
data_[Ta4Ti2Ge2N4] 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 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 [3.0443] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,026
false
3,217
Ti2 V2 In2 N2
data_[Ti2V2In2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0528] _cell_length_b [3.052...
1
N/A
N/A
train
original data
P6_3mc
2,598
false
2,071
Zr4 Sc4 Ge2 C6
data_[Zr4Sc4Ge2C6] 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 [3.3149] _cell_length_b [3...
0.79486
N/A
N/A
train
original data
P6_3/mmc
4,741
false
3,799
Sc4 Mo4 C6 S2
data_[Sc4Mo4C6S2] 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 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 [3.2015] _cell_length_b [3.2...
0.794728
N/A
N/A
validation
original data
P6_3/mmc
1,444
false
5,110
Hf2 Ta4 Ge2 N4
data_[Hf2Ta4Ge2N4] 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 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 [3.1408] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
1,250
false
987
Zr2 Tl2 Cr2 N2
data_[Zr2Tl2Cr2N2] 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 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 [3.2648] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3mc
3,324
false
2,663
Ti4 In2 C2
data_[Ti4In2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1443] _cell_length_b [3.1443] _cell_length_c [14.2173] ...
0.210296
N/A
N/A
test
original data
P6_3/mmc
4,802
false
6,049
Zr2 Nb4 Sn2 C4
data_[Zr2Nb4Sn2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2505] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
5,216
false
4,176
Al2 Cr6 N4
data_[Al2Cr6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8560] _cell_length_b [2.8560] _cell_length_c [17.2828] ...
0.284587
N/A
N/A
test
original data
P6_3/mmc
1,889
false
5,783
Hf4 Mo4 C6 S2
data_[Hf4Mo4C6S2] 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 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 [3.2055] _cell_length_b [3.2...
0.792398
N/A
N/A
train
original data
P6_3/mmc
610
false
478
Ti4 Tl2 Cr4 N6
data_[Ti4Tl2Cr4N6] 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 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 [3.0116] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
2,164
false
1,725
Cr4 Si2 W4 C6
data_[Cr4Si2W4C6] 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 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 [2.9653] _cell_length_b [2.9...
0.755117
N/A
N/A
train
original data
P6_3/mmc
1,298
false
1,032
Mn6 P2 N4
data_[Mn6P2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.7498] _cell_length_b [2.7498] _cell_length_c [16.6066] _c...
0.000002
N/A
N/A
train
original data
P6_3/mmc
5,629
false
4,507
Nb4 Cd2 Mo4 N6
data_[Nb4Cd2Mo4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9699] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
2,800
false
2,237
Nb4 Si2 W2 C4
data_[Nb4Si2W2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 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 [3.1316] _cell_length_b [3.1...
0.794899
N/A
N/A
train
original data
P6_3/mmc
4,570
false
3,665
Hf4 Cd2 C2
data_[Hf4Cd2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2873] _cell_length_b [3.2873] _cell_length_c [15.1179] ...
0.201587
N/A
N/A
validation
original data
P6_3/mmc
3,282
false
5,293
Sc2 Tl2 W4 C4
data_[Sc2Tl2W4C4] 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 [3.1051] _cell_length_b [3.1...
0.796104
N/A
N/A
validation
original data
P6_3/mmc
574
false
5,022
Hf2 Mn2 Pb2 C2
data_[Hf2Mn2Pb2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2611] _cell_length_b [3.2...
0.200754
N/A
N/A
train
original data
P6_3mc
4,135
false
3,306
Ti2 Tl2 Cr4 N4
data_[Ti2Tl2Cr4N4] 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 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 [2.9841] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
3,032
false
2,421
Hf4 Sc2 Sn2 C4
data_[Hf4Sc2Sn2C4] 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 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...
0.798068
N/A
N/A
train
original data
P6_3/mmc
1,288
false
1,023
Hf4 V2 S2 N4
data_[Hf4V2S2N4] 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 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 [3.1733] _cell_length_b [3.173...
1
N/A
N/A
train
original data
P6_3/mmc
2,622
false
2,092
Ta4 Ge2 Mo2 N4
data_[Ta4Ge2Mo2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 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 [2.9960] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
881
false
701
Hf6 Si2 N4
data_[Hf6Si2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1788] _cell_length_b [3.1788] _cell_length_c [18.8683] ...
0.236842
N/A
N/A
train
original data
P6_3/mmc
3,695
false
2,960
Nb4 Al2 Cr4 C6
data_[Nb4Al2Cr4C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0587] _cell_length_b [3...
0.764514
N/A
N/A
train
original data
P6_3/mmc
3,578
false
2,861
Ti4 Nb4 C6 S2
data_[Ti4Nb4C6S2] 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 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 [3.1353] _cell_length_b [3.1...
0.792398
N/A
N/A
train
original data
P6_3/mmc
94
false
76
Ti2 In2 W2 N2
data_[Ti2In2W2N2] 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 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 [3.1199] _cell_length_b [3.119...
1
N/A
N/A
train
original data
P6_3mc
780
false
619
Ta2 Cd2 W2 C2
data_[Ta2Cd2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 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 [3.1194] _cell_length_b [3.119...
0.796217
N/A
N/A
train
original data
P6_3mc
1,977
false
1,578
V4 Ge2 Mo2 C4
data_[V4Ge2Mo2C4] 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 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 [3.0341] _cell_length_b [3.0...
0.798068
N/A
N/A
train
original data
P6_3/mmc
1,973
false
1,575
Ta2 V2 Pb2 N2
data_[Ta2V2Pb2N2] 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 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 [3.2844] _cell_length_b [3.284...
1
N/A
N/A
train
original data
P6_3mc
289
false
227
Ti4 Al2 Mo2 C4
data_[Ti4Al2Mo2C4] 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 [3.0759] _cell_length_b [3...
0.793064
N/A
N/A
test
original data
P6_3/mmc
2,498
false
5,837
Tl2 V4 Mo4 C6
data_[Tl2V4Mo4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 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 [3.0323] _cell_length_b [3.0...
0.798068
N/A
N/A
train
original data
P6_3/mmc
2,478
false
1,980
Mn4 Mo4 As2 C6
data_[Mn4Mo4As2C6] 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 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 [3.0724] _cell_length_b [3...
0.19983
N/A
N/A
train
original data
P6_3/mmc
2,271
false
1,807
Ti4 Sn2 Mo4 N6
data_[Ti4Sn2Mo4N6] 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 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 [3.1016] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
939
false
748
Ta4 V4 Si2 C6
data_[Ta4V4Si2C6] 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 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 [3.0433] _cell_length_b [3.0...
0.793586
N/A
N/A
validation
original data
P6_3/mmc
3,446
false
5,313
Y4B28Mo12
data_[Y4B28Mo12] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.0085] _cell_length_b [3.0986] _cell_length_c [12.8686] _ce...
0.496112
N/A
null
train
synthetic, MP or NOMAD
Pnma
196
true
4,919
Zr2 Mn2 Ga2 N2
data_[Zr2Mn2Ga2N2] 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 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 [3.0824] _cell_length_b [3.0...
0.307412
N/A
N/A
train
original data
P6_3mc
3,657
false
2,927
V2 Si2 Mo4 N4
data_[V2Si2Mo4N4] 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 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 [2.9867] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
3,582
false
2,864
Hf4 Sc4 In2 N6
data_[Hf4Sc4In2N6] 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 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 [3.2192] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
2,383
false
1,901
Ta2 V2 Si2 N2
data_[Ta2V2Si2N2] 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 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 [3.0702] _cell_length_b [3.070...
1
N/A
N/A
train
original data
P6_3mc
3,216
false
2,571
Ta2 V4 Ge2 C4
data_[Ta2V4Ge2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0635] _cell_length_b [3.0...
0.793083
N/A
N/A
train
original data
P6_3/mmc
5,727
false
4,589
Cr2 Ga2 W4 N4
data_[Cr2Ga2W4N4] 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 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 [2.8147] _cell_length_b [2.8...
1
N/A
N/A
train
original data
P6_3/mmc
5,475
false
4,385
Hf4 Ti2 Ge2 C4
data_[Hf4Ti2Ge2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2382] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
3,062
false
2,447
Nb2 V2 Si2 C2
data_[Nb2V2Si2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0971] _cell_length_b [3.097...
0.792398
N/A
N/A
train
original data
P6_3mc
195
false
155
Ti2 Mn2 Sn2 C2
data_[Ti2Mn2Sn2C2] 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_3mc] _cell_length_a [3.1363] _cell_length_b [3.1...
0.21307
N/A
N/A
train
original data
P6_3mc
77
false
61
Nb2 P2 W2 C2
data_[Nb2P2W2C2] 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 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 [3.2470] _cell_length_b [3.2470]...
0.793501
N/A
N/A
train
original data
P6_3mc
2,396
false
1,913
Zr2 Nb4 Pb2 N4
data_[Zr2Nb4Pb2N4] 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 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 [3.2011] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,912
false
3,932
Ta2 Ge2 Mo2 C2
data_[Ta2Ge2Mo2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 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 [3.2052] _cell_length_b [3.2...
0.79677
N/A
N/A
train
original data
P6_3mc
5,014
false
4,012
Sc4 Ga2 W2 C4
data_[Sc4Ga2W2C4] 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 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1729] _cell_length_b [3.1...
0.79567
N/A
N/A
train
original data
P6_3/mmc
2,335
false
1,861
V6 In2 N4
data_[V6In2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9575] _cell_length_b [2.9575] _cell_length_c [18.4573] _c...
0.243449
N/A
N/A
train
original data
P6_3/mmc
158
false
125
Zr2 Cr2 Ga2 N2
data_[Zr2Cr2Ga2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0763] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3mc
4,584
false
3,677
Hf2 Cr4 P2 C4
data_[Hf2Cr4P2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1191] _cell_length_b [3.1...
0.755252
N/A
N/A
train
original data
P6_3/mmc
4,684
false
3,751
Hf4 Nb2 P2 C4
data_[Hf4Nb2P2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3379] _cell_length_b [3.3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
2,079
false
1,660
Ta4 Nb4 Al2 C6
data_[Ta4Nb4Al2C6] 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 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 [3.1427] _cell_length_b [3...
0.792398
N/A
N/A
validation
original data
P6_3/mmc
127
false
4,976
Hf6 Pb2 C4
data_[Hf6Pb2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [3.3521] _cell_length_b [3.3521] _cell_length_c [20.0307] ...
0.22446
N/A
N/A
train
original data
P6_3/mmc
5,745
false
4,602
Ti4 Nb2 C4 S2
data_[Ti4Nb2C4S2] 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 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 [3.2127] _cell_length_b [3.2...
0.792398
N/A
N/A
train
original data
P6_3/mmc
1,847
false
1,472
Zr4 Cr2 Pb2 N4
data_[Zr4Cr2Pb2N4] 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 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 [3.2776] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
796
false
5,674
Cr2 Si2 W4 N4
data_[Cr2Si2W4N4] 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 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 [2.8211] _cell_length_b [2.8...
1
N/A
N/A
train
original data
P6_3/mmc
4,345
false
3,477
Hf4 Tl2 N2
data_[Hf4Tl2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2620] _cell_length_b [3.2620] _cell_length_c [14.8746] ...
0.307412
N/A
N/A
train
original data
P6_3/mmc
5,177
false
4,148
Ta2 V4 As2 C4
data_[Ta2V4As2C4] 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 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 [3.1237] _cell_length_b [3.1...
0.792498
N/A
N/A
train
original data
P6_3/mmc
5,079
false
4,067
Ta2 Tl2 W2 C2
data_[Ta2Tl2W2C2] 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 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 [3.2231] _cell_length_b [3.223...
0.795482
N/A
N/A
test
original data
P6_3mc
799
false
5,675
Mn4 V2 Cd2 C4
data_[Mn4V2Cd2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9481] _cell_length_b [2.9...
0.226086
N/A
N/A
test
original data
P6_3/mmc
2,801
false
5,867
Zr6 Sn2 N4
data_[Zr6Sn2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2566] _cell_length_b [3.2566] _cell_length_c [20.3315] ...
0.269399
N/A
N/A
validation
original data
P6_3/mmc
735
false
5,035
Hf2 Sc2 Cd2 C2
data_[Hf2Sc2Cd2C2] 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 Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3002] _cell_length_b [3.3...
0.792398
N/A
N/A
train
original data
P6_3mc
1,861
false
1,480