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Jamie1701
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dataset_with_curvature_old

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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
1 value
source
stringclasses
2 values
space_group
stringclasses
14 values
Material ID
int64
0
6.01k
contains_Boron
bool
2 classes
cif_minus
stringlengths
968
4.22k
⌀
cif_plus
stringlengths
968
4.22k
⌀
ehull_mace_og
float64
-0.28
0.75
⌀
ehull_mace_minus
float64
-0.1
1.23
⌀
ehull_mace_plus
float64
-0.1
0.79
⌀
curvature
float64
-79.83
16.5k
curvature_present
bool
2 classes
curvature_norm
float64
0
1
⌀
Ti8 C6 S2
data_[Ti8C6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [3.1398] _cell_length_b [3.1398] _cell_length_c [21.2177] _c...
0.205516
N/A
N/A
train
original data
P6_3/mmc
3,522
false
# generated using pymatgen data_Ti4C3S _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.13980000 _cell_length_b 3.13980000 _cell_length_c 21.21770000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
# generated using pymatgen data_Ti4C3S _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.13980000 _cell_length_b 3.13980000 _cell_length_c 21.21770000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
0.088473
0.118248
0.118248
595.51239
true
0.437312
As2 W8 C6
data_[As2W8C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1527] _cell_length_b [3.1527] _cell_length_c [22.5207] _c...
0.203341
N/A
N/A
train
original data
P6_3/mmc
4,358
false
# generated using pymatgen data_AsW4C3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.15270000 _cell_length_b 3.15270000 _cell_length_c 22.52070000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
# generated using pymatgen data_AsW4C3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.15270000 _cell_length_b 3.15270000 _cell_length_c 22.52070000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
0.299688
0.317167
0.317167
349.578857
true
0.27806
Nb2 In2 W4 C4
data_[Nb2In2W4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1009] _cell_length_b [3.1...
0.792398
N/A
N/A
train
original data
P6_3/mmc
5,833
false
# generated using pymatgen data_NbIn(WC)2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.10090000 _cell_length_b 3.10090000 _cell_length_c 19.57040000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_NbIn(WC)2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.10090000 _cell_length_b 3.10090000 _cell_length_c 19.57040000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.162814
0.186118
0.186117
466.066996
true
0.353491
Zr4 Mn4 Si2 N6
data_[Zr4Mn4Si2N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0715] _cell_length_b [3...
0.306764
N/A
N/A
train
original data
P6_3/mmc
976
false
# generated using pymatgen data_Zr2Mn2SiN3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.07150000 _cell_length_b 3.07150000 _cell_length_c 21.96170000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_stru...
# generated using pymatgen data_Zr2Mn2SiN3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.07150000 _cell_length_b 3.07150000 _cell_length_c 21.96170000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_stru...
0.620219
0.668723
0.668724
970.087051
true
0.679865
Hf2 Al2 Cr2 N2
data_[Hf2Al2Cr2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.0326] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3mc
291
false
# generated using pymatgen data_HfAlCrN _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.03260000 _cell_length_b 3.03260000 _cell_length_c 13.31350000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
# generated using pymatgen data_HfAlCrN _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.03260000 _cell_length_b 3.03260000 _cell_length_c 13.31350000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
0.360482
0.381316
0.370816
311.67984
true
0.253518
V4 Sn2 Mo4 N6
data_[V4Sn2Mo4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9949] _cell_length_b [2.9...
1
N/A
N/A
train
original data
P6_3/mmc
1,005
false
# generated using pymatgen data_V2SnMo2N3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.99490000 _cell_length_b 2.99490000 _cell_length_c 23.73160000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_V2SnMo2N3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.99490000 _cell_length_b 2.99490000 _cell_length_c 23.73160000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.200349
0.215511
0.21551
303.220749
true
0.248041
Zr2 Tl2 W2 C2
data_[Zr2Tl2W2C2] 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_3mc] _cell_length_a [3.2492] _cell_length_b [3.249...
0.797166
N/A
N/A
train
original data
P6_3mc
3,507
false
# generated using pymatgen data_ZrTlWC _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.24920000 _cell_length_b 3.24920000 _cell_length_c 14.60500000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
# generated using pymatgen data_ZrTlWC _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.24920000 _cell_length_b 3.24920000 _cell_length_c 14.60500000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
0.262124
0.278132
0.281999
358.839035
true
0.284056
Mn8 Ga2 C6
data_[Mn8Ga2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [2.9250] _cell_length_b [2.9250] _cell_length_c [20.6589] ...
0.000001
N/A
N/A
train
original data
P6_3/mmc
5,557
false
# generated using pymatgen data_Mn4GaC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.92500000 _cell_length_b 2.92500000 _cell_length_c 20.65890000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
# generated using pymatgen data_Mn4GaC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.92500000 _cell_length_b 2.92500000 _cell_length_c 20.65890000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
0.194013
0.207058
0.207058
260.906219
true
0.22064
Zr2 Sc4 Ge2 C4
data_[Zr2Sc4Ge2C4] 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 [3.3100] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
4,136
false
# generated using pymatgen data_ZrSc2GeC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.31000000 _cell_length_b 3.31000000 _cell_length_c 19.68020000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_ZrSc2GeC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.31000000 _cell_length_b 3.31000000 _cell_length_c 19.68020000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.032981
0.054505
0.054505
430.488586
true
0.330452
Sc4 Ti2 As2 C4
data_[Sc4Ti2As2C4] 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 [3.2261] _cell_length_b [3...
0.798068
N/A
N/A
train
original data
P6_3/mmc
3,546
false
# generated using pymatgen data_Sc2TiAsC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.22610000 _cell_length_b 3.22610000 _cell_length_c 18.59560000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_Sc2TiAsC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.22610000 _cell_length_b 3.22610000 _cell_length_c 18.59560000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.137847
0.157327
0.157325
389.5696
true
0.303955
Ta4 Mn2 Si2 N4
data_[Ta4Mn2Si2N4] 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 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 [2.9866] _cell_length_b [2...
0.270125
N/A
N/A
train
original data
P6_3/mmc
295
false
# generated using pymatgen data_Ta2MnSiN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.98660000 _cell_length_b 2.98660000 _cell_length_c 17.79580000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_Ta2MnSiN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.98660000 _cell_length_b 2.98660000 _cell_length_c 17.79580000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.491897
0.513334
0.513334
428.746541
true
0.329324
Mn2 Cr4 Sn2 C4
data_[Mn2Cr4Sn2C4] 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 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 [3.0266] _cell_length_b [3...
0.175224
N/A
N/A
train
original data
P6_3/mmc
3,799
false
# generated using pymatgen data_MnCr2SnC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.02660000 _cell_length_b 3.02660000 _cell_length_c 16.90270000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_MnCr2SnC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.02660000 _cell_length_b 3.02660000 _cell_length_c 16.90270000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.20523
0.211548
0.211547
126.349131
true
0.133509
Zr4 V2 Pb2 C4
data_[Zr4V2Pb2C4] 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 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 [3.2768] _cell_length_b [3.2...
0.792398
N/A
N/A
train
original data
P6_3/mmc
3,674
false
# generated using pymatgen data_Zr2VPbC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.27680000 _cell_length_b 3.27680000 _cell_length_c 19.60440000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
# generated using pymatgen data_Zr2VPbC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.27680000 _cell_length_b 3.27680000 _cell_length_c 19.60440000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
0.199124
0.221129
0.22113
440.114339
true
0.336685
B14Re2Y6
data_[Y12Re4B28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5456] _cell_length_b [15.8030] _cell_length_c [9.3556] _cel...
0.441976
N/A
null
train
synthetic, MP or NOMAD
Cmcm
208
true
null
null
-0.000085
null
null
408.825672
false
null
Ti4 Ga2 Mo4 N6
data_[Ti4Ga2Mo4N6] 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 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 [2.9669] _cell_length_b [2...
1
N/A
N/A
train
original data
P6_3/mmc
393
false
# generated using pymatgen data_Ti2GaMo2N3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.96690000 _cell_length_b 2.96690000 _cell_length_c 23.73650000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_stru...
# generated using pymatgen data_Ti2GaMo2N3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.96690000 _cell_length_b 2.96690000 _cell_length_c 23.73650000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_stru...
0.07252
0.094415
0.094414
437.898636
true
0.33525
Ta4 P2 C2
data_[Ta4P2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2940] _cell_length_b [3.2940] _cell_length_c [11.5492] _c...
0.206061
N/A
N/A
train
original data
P6_3/mmc
5,780
false
# generated using pymatgen data_Ta2PC _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.29400000 _cell_length_b 3.29400000 _cell_length_c 11.54920000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structura...
# generated using pymatgen data_Ta2PC _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.29400000 _cell_length_b 3.29400000 _cell_length_c 11.54920000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structura...
0.030646
0.049091
0.049091
368.900299
true
0.290571
Zr6 P2 C4
data_[Zr6P2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [3.4175] _cell_length_b [3.4175] _cell_length_c [17.6329] _c...
0.20606
N/A
N/A
train
original data
P6_3/mmc
4,883
false
# generated using pymatgen data_Zr3PC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.41750000 _cell_length_b 3.41750000 _cell_length_c 17.63290000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
# generated using pymatgen data_Zr3PC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.41750000 _cell_length_b 3.41750000 _cell_length_c 17.63290000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
0.015832
0.048429
0.048428
651.925405
true
0.473842
Ti6 Si2 N4
data_[Ti6Si2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9797] _cell_length_b [2.9797] _cell_length_c [17.8301] ...
0.236842
N/A
N/A
train
original data
P6_3/mmc
2,873
false
# generated using pymatgen data_Ti3SiN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.97970000 _cell_length_b 2.97970000 _cell_length_c 17.83010000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
# generated using pymatgen data_Ti3SiN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.97970000 _cell_length_b 2.97970000 _cell_length_c 17.83010000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
0.032618
0.06294
0.06294
606.441498
true
0.444389
V6 Cd2 N4
data_[V6Cd2N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9143] _cell_length_b [2.9143] _cell_length_c [18.8211] _c...
0.26874
N/A
N/A
train
original data
P6_3/mmc
1,702
false
# generated using pymatgen data_V3CdN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.91430000 _cell_length_b 2.91430000 _cell_length_c 18.82110000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
# generated using pymatgen data_V3CdN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.91430000 _cell_length_b 2.91430000 _cell_length_c 18.82110000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
0.160618
0.170709
0.170709
201.810201
true
0.182373
Zr4 Mn4 Ga2 C6
data_[Zr4Mn4Ga2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1625] _cell_length_b [3...
0.201812
N/A
N/A
train
original data
P6_3/mmc
1,143
false
# generated using pymatgen data_Zr2Mn2GaC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.16250000 _cell_length_b 3.16250000 _cell_length_c 22.72170000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_stru...
# generated using pymatgen data_Zr2Mn2GaC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.16250000 _cell_length_b 3.16250000 _cell_length_c 22.72170000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_stru...
0.161781
0.180089
0.180089
366.153717
true
0.288793
Sc2 Ta4 Tl2 C4
data_[Sc2Ta4Tl2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2319] _cell_length_b [3...
0.793906
N/A
N/A
train
original data
P6_3/mmc
4,209
false
# generated using pymatgen data_ScTa2TlC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.23190000 _cell_length_b 3.23190000 _cell_length_c 19.86160000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_ScTa2TlC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.23190000 _cell_length_b 3.23190000 _cell_length_c 19.86160000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.19923
0.217301
0.217301
361.417135
true
0.285725
Ti4 Ga2 Mo2 C4
data_[Ti4Ga2Mo2C4] 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 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 [3.0898] _cell_length_b [3...
0.797413
N/A
N/A
train
original data
P6_3/mmc
2,177
false
# generated using pymatgen data_Ti2GaMoC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.08980000 _cell_length_b 3.08980000 _cell_length_c 18.21910000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_Ti2GaMoC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.08980000 _cell_length_b 3.08980000 _cell_length_c 18.21910000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.026245
0.048111
0.048112
437.323252
true
0.334878
Zr4 Mn4 P2 C6
data_[Zr4Mn4P2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2421] _cell_length_b [3.2...
0.236842
N/A
N/A
train
original data
P6_3/mmc
1,769
false
# generated using pymatgen data_Zr2Mn2PC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.24210000 _cell_length_b 3.24210000 _cell_length_c 19.99960000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_Zr2Mn2PC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.24210000 _cell_length_b 3.24210000 _cell_length_c 19.99960000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.380345
0.409875
0.409875
590.591431
true
0.434126
Ti4 Ga2 N2
data_[Ti4Ga2N2] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0084] _cell_length_b [3.0084] _cell_length_c [13.3358] ...
0.29289
N/A
N/A
train
original data
P6_3/mmc
4,746
false
# generated using pymatgen data_Ti2GaN _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.00840000 _cell_length_b 3.00840000 _cell_length_c 13.33580000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
# generated using pymatgen data_Ti2GaN _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.00840000 _cell_length_b 3.00840000 _cell_length_c 13.33580000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structur...
0.008297
0.028361
0.028361
401.268005
true
0.311531
Ti4 Cr2 P2 C4
data_[Ti4Cr2P2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0947] _cell_length_b [3.0...
0.755117
N/A
N/A
train
original data
P6_3/mmc
2,890
false
# generated using pymatgen data_Ti2CrPC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.09470000 _cell_length_b 3.09470000 _cell_length_c 15.88330000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
# generated using pymatgen data_Ti2CrPC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.09470000 _cell_length_b 3.09470000 _cell_length_c 15.88330000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
0.166303
0.187788
0.187788
429.700216
true
0.329942
Sc4 Nb4 Sn2 N6
data_[Sc4Nb4Sn2N6] 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 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 [3.1275] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
4,387
false
# generated using pymatgen data_Sc2Nb2SnN3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.12750000 _cell_length_b 3.12750000 _cell_length_c 25.12550000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_stru...
# generated using pymatgen data_Sc2Nb2SnN3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.12750000 _cell_length_b 3.12750000 _cell_length_c 25.12550000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_stru...
0.050579
0.07659
0.07659
520.210266
true
0.388551
Nb4 V4 C6 S2
data_[Nb4V4C6S2] 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 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 [3.1313] _cell_length_b [3.131...
0.798068
N/A
N/A
train
original data
P6_3/mmc
4,666
false
# generated using pymatgen data_Nb2V2C3S _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.13130000 _cell_length_b 3.13130000 _cell_length_c 21.26630000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
# generated using pymatgen data_Nb2V2C3S _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.13130000 _cell_length_b 3.13130000 _cell_length_c 21.26630000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
0.161365
0.172834
0.172833
229.36821
true
0.200218
Sc4 Cr4 P2 N6
data_[Sc4Cr4P2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0765] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
2,586
false
# generated using pymatgen data_Sc2Cr2PN3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.07650000 _cell_length_b 3.07650000 _cell_length_c 21.34300000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_Sc2Cr2PN3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.07650000 _cell_length_b 3.07650000 _cell_length_c 21.34300000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.138598
0.158719
0.158719
402.412415
true
0.312272
Mn2 Mo4 P2 N4
data_[Mn2Mo4P2N4] 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_3/mmc] _cell_length_a [2.9640] _cell_length_b [2.9...
0.236842
N/A
N/A
train
original data
P6_3/mmc
2,246
false
# generated using pymatgen data_MnMo2PN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.96400000 _cell_length_b 2.96400000 _cell_length_c 16.82230000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
# generated using pymatgen data_MnMo2PN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.96400000 _cell_length_b 2.96400000 _cell_length_c 16.82230000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
0.236765
0.2702
0.270199
668.684642
true
0.484694
Ta4 Cr2 Pb2 N4
data_[Ta4Cr2Pb2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0956] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
5,300
false
# generated using pymatgen data_Ta2CrPbN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.09560000 _cell_length_b 3.09560000 _cell_length_c 19.12620000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_Ta2CrPbN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.09560000 _cell_length_b 3.09560000 _cell_length_c 19.12620000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.463854
0.491012
0.491014
543.174744
true
0.403421
Ta4 V4 P2 C6
data_[Ta4V4P2C6] 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_3/mmc] _cell_length_a [3.1036] _cell_length_b [3.103...
0.795513
N/A
N/A
train
original data
P6_3/mmc
1,621
false
# generated using pymatgen data_Ta2V2PC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.10360000 _cell_length_b 3.10360000 _cell_length_c 21.47990000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
# generated using pymatgen data_Ta2V2PC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.10360000 _cell_length_b 3.10360000 _cell_length_c 21.47990000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
0.138023
0.179208
0.179208
823.688507
true
0.585066
Sc2 Cd2 Mo2 N2
data_[Sc2Cd2Mo2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 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 [3.0947] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3mc
2,370
false
# generated using pymatgen data_ScCdMoN _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.09470000 _cell_length_b 3.09470000 _cell_length_c 14.74020000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
# generated using pymatgen data_ScCdMoN _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.09470000 _cell_length_b 3.09470000 _cell_length_c 14.74020000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
0.391184
0.407647
0.404952
302.295685
true
0.247442
Ti2 Mn4 As2 N4
data_[Ti2Mn4As2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.9905] _cell_length_b [2...
0.278114
N/A
N/A
train
original data
P6_3/mmc
5,660
false
# generated using pymatgen data_TiMn2AsN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.99050000 _cell_length_b 2.99050000 _cell_length_c 16.24820000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_TiMn2AsN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.99050000 _cell_length_b 2.99050000 _cell_length_c 16.24820000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.252276
0.253477
0.253477
24.026235
true
0.067251
Cr4 Ge2 Mo2 N4
data_[Cr4Ge2Mo2N4] 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 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
3,290
false
# generated using pymatgen data_Cr2GeMoN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.04430000 _cell_length_b 3.04430000 _cell_length_c 16.65130000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_Cr2GeMoN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.04430000 _cell_length_b 3.04430000 _cell_length_c 16.65130000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.172176
0.179581
0.179582
148.099264
true
0.147593
Ge2 Mo2 W4 N4
data_[Ge2Mo2W4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 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 [2.8534] _cell_length_b [2.8...
1
N/A
N/A
train
original data
P6_3/mmc
2,117
false
# generated using pymatgen data_GeMo(WN)2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.85340000 _cell_length_b 2.85340000 _cell_length_c 20.45490000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_GeMo(WN)2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.85340000 _cell_length_b 2.85340000 _cell_length_c 20.45490000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.332115
0.360996
0.360996
577.615102
true
0.425723
Zr6 Ge2 N4
data_[Zr6Ge2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2393] _cell_length_b [3.2393] _cell_length_c [19.3092] ...
0.270866
N/A
N/A
train
original data
P6_3/mmc
5,725
false
# generated using pymatgen data_Zr3GeN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.23930000 _cell_length_b 3.23930000 _cell_length_c 19.30920000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
# generated using pymatgen data_Zr3GeN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.23930000 _cell_length_b 3.23930000 _cell_length_c 19.30920000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
0.114965
0.150026
0.150024
701.19222
true
0.505744
Hf4 Nb4 Al2 N6
data_[Hf4Nb4Al2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1188] _cell_length_b [3...
1
N/A
N/A
train
original data
P6_3/mmc
831
false
# generated using pymatgen data_Hf2Nb2AlN3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.11880000 _cell_length_b 3.11880000 _cell_length_c 24.75900000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_stru...
# generated using pymatgen data_Hf2Nb2AlN3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.11880000 _cell_length_b 3.11880000 _cell_length_c 24.75900000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_stru...
0.094848
0.131291
0.131291
728.855133
true
0.523657
Sc2 Ta4 C4 S2
data_[Sc2Ta4C4S2] 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 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 [3.2515] _cell_length_b [3.2...
0.792398
N/A
N/A
train
original data
P6_3/mmc
3,909
false
# generated using pymatgen data_ScTa2C2S _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.25150000 _cell_length_b 3.25150000 _cell_length_c 17.26240000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
# generated using pymatgen data_ScTa2C2S _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.25150000 _cell_length_b 3.25150000 _cell_length_c 17.26240000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
0.378226
0.396041
0.39604
356.30544
true
0.282415
Zr4 Cr4 P2 C6
data_[Zr4Cr4P2C6] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2398] _cell_length_b [3.2...
0.755117
N/A
N/A
train
original data
P6_3/mmc
5,519
false
# generated using pymatgen data_Zr2Cr2PC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.23980000 _cell_length_b 3.23980000 _cell_length_c 20.53240000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_Zr2Cr2PC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.23980000 _cell_length_b 3.23980000 _cell_length_c 20.53240000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.295495
0.328936
0.328937
668.840408
true
0.484795
Sc2 In2 W4 C4
data_[Sc2In2W4C4] 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 [3.0802] _cell_length_b [3.0...
0.792398
N/A
N/A
train
original data
P6_3/mmc
1,922
false
# generated using pymatgen data_ScIn(WC)2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.08020000 _cell_length_b 3.08020000 _cell_length_c 20.03110000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_ScIn(WC)2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.08020000 _cell_length_b 3.08020000 _cell_length_c 20.03110000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.115876
0.138943
0.138944
461.355845
true
0.35044
Ti4 As2 W4 N6
data_[Ti4As2W4N6] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0061] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
170
false
# generated using pymatgen data_Ti2AsW2N3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.00610000 _cell_length_b 3.00610000 _cell_length_c 23.08190000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_Ti2AsW2N3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.00610000 _cell_length_b 3.00610000 _cell_length_c 23.08190000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.227983
0.251584
0.251583
472.002029
true
0.357334
Ti2 As2 W4 N4
data_[Ti2As2W4N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0475] _cell_length_b [3.0...
1
N/A
N/A
train
original data
P6_3/mmc
4,740
false
# generated using pymatgen data_TiAs(WN)2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.04750000 _cell_length_b 3.04750000 _cell_length_c 17.74270000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_TiAs(WN)2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.04750000 _cell_length_b 3.04750000 _cell_length_c 17.74270000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.249168
0.26886
0.268861
393.842061
true
0.306722
Ta2 Nb2 Cd2 N2
data_[Ta2Nb2Cd2N2] 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 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 [3.1471] _cell_length_b [3.1...
0.989452
N/A
N/A
train
original data
P6_3mc
1,493
false
# generated using pymatgen data_TaNbCdN _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.14710000 _cell_length_b 3.14710000 _cell_length_c 14.45860000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
# generated using pymatgen data_TaNbCdN _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.14710000 _cell_length_b 3.14710000 _cell_length_c 14.45860000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
0.23253
0.252706
0.245235
328.817368
true
0.264616
V4 Cr4 In2 C6
data_[V4Cr4In2C6] 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 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 [2.9441] _cell_length_b [2.9...
0.755117
N/A
N/A
train
original data
P6_3/mmc
1,308
false
# generated using pymatgen data_V2Cr2InC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.94410000 _cell_length_b 2.94410000 _cell_length_c 22.97810000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_V2Cr2InC3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.94410000 _cell_length_b 2.94410000 _cell_length_c 22.97810000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.052812
0.075822
0.075822
460.205078
true
0.349695
Ta2 Cr2 Ga2 C2
data_[Ta2Cr2Ga2C2] 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 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 [3.0459] _cell_length_b [3.0...
0.763113
N/A
N/A
train
original data
P6_3mc
1,628
false
# generated using pymatgen data_TaCrGaC _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.04590000 _cell_length_b 3.04590000 _cell_length_c 12.84780000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
# generated using pymatgen data_TaCrGaC _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.04590000 _cell_length_b 3.04590000 _cell_length_c 12.84780000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_structu...
0.060056
0.075393
0.077718
329.990387
true
0.265375
Nb4 P2 W4 C6
data_[Nb4P2W4C6] 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_3/mmc] _cell_length_a [3.1862] _cell_length_b [3.186...
0.796901
N/A
N/A
train
original data
P6_3/mmc
361
false
# generated using pymatgen data_Nb2PW2C3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.18620000 _cell_length_b 3.18620000 _cell_length_c 21.84040000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
# generated using pymatgen data_Nb2PW2C3 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.18620000 _cell_length_b 3.18620000 _cell_length_c 21.84040000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
0.193024
0.224266
0.224265
624.828339
true
0.456295
Mn2 Mo4 S2 N4
data_[Mn2Mo4S2N4] 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 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 [2.9906] _cell_length_b [2.9...
0.293082
N/A
N/A
train
original data
P6_3/mmc
4,824
false
# generated using pymatgen data_MnMo2SN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.99060000 _cell_length_b 2.99060000 _cell_length_c 16.57130000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
# generated using pymatgen data_MnMo2SN2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 2.99060000 _cell_length_b 2.99060000 _cell_length_c 16.57130000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struct...
0.505617
0.525182
0.525182
391.311646
true
0.305083
Ta4Ni4B8
data_[Ta4Ni4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 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 [5.9975] _cell_length_b [3.1077] _cell_length_c [8.1380] _cell...
0.558573
N/A
null
train
synthetic, MP or NOMAD
Pnma
179
true
null
null
0.000774
null
null
408.825672
false
null
Hf2 Cr4 Ge2 C4
data_[Hf2Cr4Ge2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0886] _cell_length_b [3...
0.767353
N/A
N/A
train
original data
P6_3/mmc
3,768
false
# generated using pymatgen data_HfCr2GeC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.08860000 _cell_length_b 3.08860000 _cell_length_c 17.48990000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
# generated using pymatgen data_HfCr2GeC2 _symmetry_space_group_name_H-M P6_3mc _cell_length_a 3.08860000 _cell_length_b 3.08860000 _cell_length_c 17.48990000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 186 _chemical_formula_struc...
0.048308
0.064348
0.064348
320.790609
true
0.259418
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