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
Ta2 Ti4 Al2 C4
data_[Ta2Ti4Al2C4] 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 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 [3.1159] _cell_length_b [3...
0.793132
N/A
N/A
train
original data
P6_3/mmc
5,680
false
4,550
Hf4 V4 Ge2 N6
data_[Hf4V4Ge2N6] 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 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 [3.0802] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
1,515
false
1,202
Hf2 Mn4 Si2 N4
data_[Hf2Mn4Si2N4] 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 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 [3.0178] _cell_length_b [3...
0.263686
N/A
N/A
train
original data
P6_3/mmc
2,307
false
1,839
Sc2 Ta2 Ga2 C2
data_[Sc2Ta2Ga2C2] 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 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 [3.1883] _cell_length_b [3.1...
0.792398
N/A
N/A
train
original data
P6_3mc
3,463
false
2,774
Zr2 Ta4 As2 C4
data_[Zr2Ta4As2C4] 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 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 [3.3129] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
4,830
false
3,866
Hf4 Nb4 P2 C6
data_[Hf4Nb4P2C6] 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 [3.2957] _cell_length_b [3.2...
0.792398
N/A
N/A
train
original data
P6_3/mmc
1,344
false
1,067
Nb2 Sn2 W4 N4
data_[Nb2Sn2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1842] _cell_length_b [3.1...
1
N/A
N/A
validation
original data
P6_3/mmc
3,129
false
5,275
Hf4 Sc4 Si2 N6
data_[Hf4Sc4Si2N6] 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 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 [3.2005] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
1,090
false
5,707
Nb8 In2 C6
data_[Nb8In2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1649] _cell_length_b [3.1649] _cell_length_c [25.0520] ...
0.219011
N/A
N/A
train
original data
P6_3/mmc
4,432
false
3,554
Ta2 Mn2 Pb2 C2
data_[Ta2Mn2Pb2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2483] _cell_length_b [3.2...
0.19983
N/A
N/A
train
original data
P6_3mc
340
false
272
Sc2 Cr2 In2 C2
data_[Sc2Cr2In2C2] 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 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 [3.1632] _cell_length_b [3.1...
0.759908
N/A
N/A
train
original data
P6_3mc
2,629
false
2,097
Nb4 V2 Cd2 C4
data_[Nb4V2Cd2C4] 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 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 [3.1182] _cell_length_b [3.1...
0.792398
N/A
N/A
train
original data
P6_3/mmc
5,215
false
4,175
Nb4Ni4B8
data_[Nb4Ni4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.0493] _cell_length_b [3.1289] _cell_length_c [8.2103] _cell...
0.156461
N/A
null
train
synthetic, MP or NOMAD
Pnma
264
true
4,946
Al2 V2 W4 C4
data_[Al2V2W4C4] 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 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 [2.9708] _cell_length_b [2.970...
0.798068
N/A
N/A
validation
original data
P6_3/mmc
1,935
false
5,159
Hf4 Ti2 Al2 N4
data_[Hf4Ti2Al2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1145] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
2,750
false
2,199
Ta2 Ge2 Mo2 N2
data_[Ta2Ge2Mo2N2] 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_3mc] _cell_length_a [3.1987] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
1,278
false
1,013
Sc4 Ta2 Ge2 C4
data_[Sc4Ta2Ge2C4] 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 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 [3.2231] _cell_length_b [3...
0.796372
N/A
N/A
train
original data
P6_3/mmc
3,224
false
2,579
Ti2 Nb4 As2 N4
data_[Ti2Nb4As2N4] 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 [3.1115] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
1,796
false
1,428
Mn2 Tl2 Cr2 N2
data_[Mn2Tl2Cr2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0184] _cell_length_b [3.0...
0.244924
N/A
N/A
validation
original data
P6_3mc
4,804
false
5,459
Ti2 Nb2 P2 N2
data_[Ti2Nb2P2N2] 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 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 [3.2153] _cell_length_b [3.215...
1
N/A
N/A
validation
original data
P6_3mc
2,657
false
5,237
Mn6 P2 C4
data_[Mn6P2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9289] _cell_length_b [2.9289] _cell_length_c [15.2414] _c...
0.000002
N/A
N/A
train
original data
P6_3/mmc
5,153
false
4,127
Cr2 Ge2 Mo4 C4
data_[Cr2Ge2Mo4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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 [3.0351] _cell_length_b [3...
0.762748
N/A
N/A
train
original data
P6_3/mmc
5,192
false
4,158
Ta4 Cr4 S2 N6
data_[Ta4Cr4S2N6] 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 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 [3.0083] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
1,993
false
1,591
Ta8 Pb2 C6
data_[Ta8Pb2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.1883] _cell_length_b [3.1883] _cell_length_c [25.0980] ...
0.220499
N/A
N/A
test
original data
P6_3/mmc
2,351
false
5,822
Ti2 Cr4 Pb2 N4
data_[Ti2Cr4Pb2N4] 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_3/mmc] _cell_length_a [3.0951] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,407
false
4,327
Hf2 Zr4 P2 C4
data_[Hf2Zr4P2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3967] _cell_length_b [3.3...
0.794655
N/A
N/A
train
original data
P6_3/mmc
3,316
false
2,656
Hf2 Sc2 Pb2 C2
data_[Hf2Sc2Pb2C2] 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 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 [3.3783] _cell_length_b [3.3...
0.792398
N/A
N/A
train
original data
P6_3mc
954
false
759
Hf4 Mn2 Ga2 N4
data_[Hf4Mn2Ga2N4] 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 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 [3.1858] _cell_length_b [3...
0.236842
N/A
N/A
train
original data
P6_3/mmc
4,392
false
3,519
In2 Mo4 W2 N4
data_[In2Mo4W2N4] 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 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 [2.8769] _cell_length_b [2.8...
1
N/A
N/A
train
original data
P6_3/mmc
4,934
false
3,949
Zr4 Sn2 W2 N4
data_[Zr4Sn2W2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2235] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3/mmc
4,537
false
3,640
Ti4 As2 W2 C4
data_[Ti4As2W2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1819] _cell_length_b [3.1...
0.79503
N/A
N/A
train
original data
P6_3/mmc
3,104
false
2,480
Zr4 Sc4 In2 N6
data_[Zr4Sc4In2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2395] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
445
false
5,636
Ta2 V2 P2 C2
data_[Ta2V2P2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1936] _cell_length_b [3.1936]...
0.797328
N/A
N/A
train
original data
P6_3mc
85
false
68
Ti2 Ga2 W4 N4
data_[Ti2Ga2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [2.9852] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
1,611
false
1,280
W4 S2 N2
data_[W4S2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 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 [2.9294] _cell_length_b [2.9294] _cell_length_c [13.1406] _cel...
0.284715
N/A
N/A
train
original data
P6_3/mmc
3,123
false
2,498
V2 Sn2 W2 N2
data_[V2Sn2W2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1346] _cell_length_b [3.1346]...
1
N/A
N/A
train
original data
P6_3mc
5,772
false
4,622
Hf4 Ta4 Sn2 N6
data_[Hf4Ta4Sn2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2070] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
3,331
false
2,669
Zr2 Nb2 Cd2 C2
data_[Zr2Nb2Cd2C2] 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 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 [3.2561] _cell_length_b [3.2...
0.792647
N/A
N/A
validation
original data
P6_3mc
2,218
false
5,194
Ta8 Ge2 N6
data_[Ta8Ge2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1158] _cell_length_b [3.1158] _cell_length_c [23.5201] ...
0.269132
N/A
N/A
train
original data
P6_3/mmc
5,724
false
4,586
Zr2 Mn2 Cd2 C2
data_[Zr2Mn2Cd2C2] 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 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 [3.1388] _cell_length_b [3.1...
0.211082
N/A
N/A
train
original data
P6_3mc
969
false
774
Sc4 V4 In2 C6
data_[Sc4V4In2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1220] _cell_length_b [3.1...
0.792398
N/A
N/A
train
original data
P6_3/mmc
5,683
false
4,552
Sc4 Tl2 W2 N4
data_[Sc4Tl2W2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2170] _cell_length_b [3.2...
1
N/A
N/A
train
original data
P6_3/mmc
2,299
false
1,833
Nb4 Si2 N2
data_[Nb4Si2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2187] _cell_length_b [3.2187] _cell_length_c [12.2617] ...
0.236842
N/A
N/A
train
original data
P6_3/mmc
4,685
false
3,752
Zr4 Ta4 Sn2 C6
data_[Zr4Ta4Sn2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2311] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
2,817
false
2,250
Zr4 Tl2 W2 C4
data_[Zr4Tl2W2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2860] _cell_length_b [3.2...
0.794555
N/A
N/A
validation
original data
P6_3/mmc
5,667
false
5,542
Ta4 Ti4 Ga2 N6
data_[Ta4Ti4Ga2N6] 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 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 [3.0784] _cell_length_b [3...
1
N/A
N/A
validation
original data
P6_3/mmc
2,149
false
5,184
Mn4 In2 Mo2 C4
data_[Mn4In2Mo2C4] 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_3/mmc] _cell_length_a [3.0524] _cell_length_b [3...
0.19983
N/A
N/A
train
original data
P6_3/mmc
5,066
false
4,056
Mn4 V2 Ga2 N4
data_[Mn4V2Ga2N4] 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 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8646] _cell_length_b [2.8...
0.284915
N/A
N/A
train
original data
P6_3/mmc
1,548
false
1,229
Zr4 Ti4 Si2 C6
data_[Zr4Ti4Si2C6] 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 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 [3.2306] _cell_length_b [3...
0.792398
N/A
N/A
train
original data
P6_3/mmc
3,689
false
2,955
Zr4 Ta4 Al2 N6
data_[Zr4Ta4Al2N6] 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 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 [3.1171] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,653
false
4,529
Zr4 Al2 Cr2 N4
data_[Zr4Al2Cr2N4] 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_3/mmc] _cell_length_a [3.1537] _cell_length_b [3...
1
N/A
N/A
test
original data
P6_3/mmc
3,037
false
5,893
Nb4 Mo2 As2 C4
data_[Nb4Mo2As2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2125] _cell_length_b [3...
0.792499
N/A
N/A
train
original data
P6_3/mmc
4,154
false
3,323
Cr2 P2 W4 N4
data_[Cr2P2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9367] _cell_length_b [2.936...
1
N/A
N/A
train
original data
P6_3/mmc
5,757
false
4,611
Mn2 V2 Ge2 N2
data_[Mn2V2Ge2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [2.9482] _cell_length_b [2.948...
0.259327
N/A
N/A
train
original data
P6_3mc
5,250
false
4,206
Hf2 Cr4 Pb2 C4
data_[Hf2Cr4Pb2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1964] _cell_length_b [3...
0.767821
N/A
N/A
test
original data
P6_3/mmc
1,464
false
5,744
Hf4 Mn2 In2 N4
data_[Hf4Mn2In2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2123] _cell_length_b [3...
0.236842
N/A
N/A
train
original data
P6_3/mmc
1,318
false
1,046
Zr2 Ti2 Pb2 C2
data_[Zr2Ti2Pb2C2] 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 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 [3.3194] _cell_length_b [3.3...
0.791519
N/A
N/A
train
original data
P6_3mc
3,215
false
2,570
Ti2 Al2 Cr2 N2
data_[Ti2Al2Cr2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [2.9242] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3mc
4,062
false
3,243
Zr4 Al2 V4 N6
data_[Zr4Al2V4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1039] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3/mmc
1,376
false
1,090
Sc2 Mo4 As2 C4
data_[Sc2Mo4As2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1976] _cell_length_b [3...
0.796362
N/A
N/A
train
original data
P6_3/mmc
4,745
false
3,802
Hf4 Ta2 Ga2 N4
data_[Hf4Ta2Ga2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1585] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
107
false
88
Hf2 Tl2 Mo2 C2
data_[Hf2Tl2Mo2C2] 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 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 [3.2435] _cell_length_b [3.2...
0.798068
N/A
N/A
train
original data
P6_3mc
3,021
false
2,411
Ti2 Mn4 S2 N4
data_[Ti2Mn4S2N4] 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 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 [3.0743] _cell_length_b [3.0...
0.263745
N/A
N/A
train
original data
P6_3/mmc
3,660
false
2,929
Sc4 Mn4 Ge2 C6
data_[Sc4Mn4Ge2C6] 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 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 [3.1248] _cell_length_b [3...
0.19983
N/A
N/A
train
original data
P6_3/mmc
3,100
false
2,477
Nb2 Pb2 W2 C2
data_[Nb2Pb2W2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2703] _cell_length_b [3.270...
0.796469
N/A
N/A
train
original data
P6_3mc
854
false
676
Hf4 Nb4 Si2 C6
data_[Hf4Nb4Si2C6] 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 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 [3.2047] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
526
false
409
Ti4 Nb2 Al2 C4
data_[Ti4Nb2Al2C4] 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 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 [3.1179] _cell_length_b [3...
0.796292
N/A
N/A
train
original data
P6_3/mmc
1,869
false
1,486
Hf2 Al2 Mo2 N2
data_[Hf2Al2Mo2N2] 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 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1408] _cell_length_b [3.1...
1
N/A
N/A
validation
original data
P6_3mc
186
false
4,979
Zr2 Pb2 W2 N2
data_[Zr2Pb2W2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [3.4121] _cell_length_b [3.412...
1
N/A
N/A
test
original data
P6_3mc
192
false
5,611
Nb4 Ga2 Mo4 C6
data_[Nb4Ga2Mo4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 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 [3.1325] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
597
false
465
Ti2 Pb2 W2 N2
data_[Ti2Pb2W2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2794] _cell_length_b [3.279...
1
N/A
N/A
train
original data
P6_3mc
3,200
false
2,558
Hf4 Zr4 P2 C6
data_[Hf4Zr4P2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3698] _cell_length_b [3.3...
0.793824
N/A
N/A
train
original data
P6_3/mmc
1,169
false
923
Ti2 Cr2 Pb2 C2
data_[Ti2Cr2Pb2C2] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2026] _cell_length_b [3.2...
0.768259
N/A
N/A
validation
original data
P6_3mc
1,029
false
5,064
V4 Cr2 Sn2 N4
data_[V4Cr2Sn2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0288] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
5,430
false
4,348
Mn4 Nb2 Cd2 N4
data_[Mn4Nb2Cd2N4] 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 [3.0258] _cell_length_b [3...
0.267094
N/A
N/A
validation
original data
P6_3/mmc
5,082
false
5,485
Zr2 Cr2 C2 S2
data_[Zr2Cr2C2S2] 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 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 [3.2891] _cell_length_b [3.289...
0.755117
N/A
N/A
train
original data
P6_3mc
1,574
false
1,248
Sc2 Nb2 Ge2 N2
data_[Sc2Nb2Ge2N2] 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_3mc] _cell_length_a [3.1436] _cell_length_b [3.1...
1
N/A
N/A
train
original data
P6_3mc
1,019
false
813
Hf4 Si2 N2
data_[Hf4Si2N2] 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 [3.2085] _cell_length_b [3.2085] _cell_length_c [13.3484] ...
0.296256
N/A
N/A
train
original data
P6_3/mmc
164
false
131
Ta4 Ti4 Al2 N6
data_[Ta4Ti4Al2N6] 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 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 [2.9851] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
440
false
351
Nb2 Cr4 Si2 C4
data_[Nb2Cr4Si2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0359] _cell_length_b [3...
0.755117
N/A
N/A
train
original data
P6_3/mmc
1,310
false
1,040
V6 Sn2 N4
data_[V6Sn2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0243] _cell_length_b [3.0243] _cell_length_c [17.8493] _c...
0.236842
N/A
N/A
train
original data
P6_3/mmc
3,169
false
2,534
Nb2 Cr4 Sn2 C4
data_[Nb2Cr4Sn2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1259] _cell_length_b [3...
0.764138
N/A
N/A
train
original data
P6_3/mmc
2,677
false
2,138
V4 Cr2 C4 S2
data_[V4Cr2C4S2] 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 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 [3.0157] _cell_length_b [3.015...
0.758917
N/A
N/A
test
original data
P6_3/mmc
1,248
false
5,723
Hf2 Cd2 Mo2 N2
data_[Hf2Cd2Mo2N2] 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 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2027] _cell_length_b [3.2...
1
N/A
N/A
validation
original data
P6_3mc
5,959
false
5,566
Zr4 V2 P2 C4
data_[Zr4V2P2C4] 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 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 [3.2897] _cell_length_b [3.289...
0.798068
N/A
N/A
train
original data
P6_3/mmc
4,690
false
3,756
Hf8 Sn2 N6
data_[Hf8Sn2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2270] _cell_length_b [3.2270] _cell_length_c [25.1578] ...
0.27016
N/A
N/A
train
original data
P6_3/mmc
657
false
520
Hf4 Sc4 Pb2 C6
data_[Hf4Sc4Pb2C6] 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 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 [3.3688] _cell_length_b [3...
0.794208
N/A
N/A
train
original data
P6_3/mmc
2,319
false
1,849
Mo4 P2 W4 N6
data_[Mo4P2W4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 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 [2.8879] _cell_length_b [2.887...
1
N/A
N/A
validation
original data
P6_3/mmc
1,429
false
5,109
Ta2 Ti2 Al2 N2
data_[Ta2Ti2Al2N2] 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 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 [3.0067] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3mc
5,279
false
4,228
Hf4 Ta4 In2 C6
data_[Hf4Ta4In2C6] 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 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 [3.2264] _cell_length_b [3...
0.792398
N/A
N/A
test
original data
P6_3/mmc
540
false
5,656
Ta4 Mo2 S2 N4
data_[Ta4Mo2S2N4] 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 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 [3.0364] _cell_length_b [3.0...
1
N/A
N/A
validation
original data
P6_3/mmc
2,950
false
5,260
Ta6 Cd2 N4
data_[Ta6Cd2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0936] _cell_length_b [3.0936] _cell_length_c [19.9387] ...
0.236842
N/A
N/A
train
original data
P6_3/mmc
5,934
false
4,750
V8 P2 C6
data_[V8P2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [2.9855] _cell_length_b [2.9855] _cell_length_c [20.7213] _cel...
0.213286
N/A
N/A
validation
original data
P6_3/mmc
5,929
false
5,563
Ta4 Cd2 W2 C4
data_[Ta4Cd2W2C4] 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_3/mmc] _cell_length_a [3.1010] _cell_length_b [3.1...
0.798068
N/A
N/A
train
original data
P6_3/mmc
5,860
false
4,689
Ta2 Mn2 Ge2 C2
data_[Ta2Mn2Ge2C2] 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 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 [3.1385] _cell_length_b [3.1...
0.210993
N/A
N/A
test
original data
P6_3mc
825
false
5,680
Zr4 Ti2 Pb2 C4
data_[Zr4Ti2Pb2C4] 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 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 [3.3068] _cell_length_b [3...
0.785039
N/A
N/A
train
original data
P6_3/mmc
5,809
false
4,649
Zr2 Ti4 As2 N4
data_[Zr2Ti4As2N4] 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 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 [3.2107] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
677
false
537
Ti2 Mn2 Cd2 C2
data_[Ti2Mn2Cd2C2] 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 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 [2.9996] _cell_length_b [2.9...
0.19983
N/A
N/A
test
original data
P6_3mc
2,107
false
5,801
Mn2 V2 Ga2 N2
data_[Mn2V2Ga2N2] 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 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 [2.9104] _cell_length_b [2.910...
0.307412
N/A
N/A
train
original data
P6_3mc
2,052
false
1,640
Nb2 Ge2 Mo4 N4
data_[Nb2Ge2Mo4N4] 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 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 [3.1443] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,462
false
4,374