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mp-774651
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[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Li", "Li", "Li", "Li", "Zn", "Zn", "Zn", "Zn", "As", "As", "As", "As", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-02-20 05:50:24
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[]
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[]
0
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pbe
true
11a5830f56836fd3e94bf88eaaa0b2c1_33_Li4Zn4As4H8O20
[ "Sb", "Sr" ]
5
A4B
Sb4Sr
Sr1 Sb4
2
[ 1, 1, 1 ]
3
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agm005415715
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[ "Sr", "Sb", "Sb", "Sb", "Sb" ]
2023-11-16 06:57:59
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0.000002
4.318709
pbe
true
38f73083d88aa235c8c8c9d66617f3e3_229_Sr1Sb4
[ "As", "H", "Mo", "O", "Sr" ]
56
A8B3CDE
AsH3MoO8Sr
As4 H12 Mo4 O32 Sr4
5
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3
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mp-735578
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2014-01-20 12:58:04
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[]
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[]
0
0.368784
pbe
true
d6d3c47379846f8cef9362b32bd5896a_15_Sr4Mo4As4H12O32
[ "As", "H", "Na", "O", "P" ]
116
A30B22C4DE
AsH30Na4O22P
As2 H60 Na8 O44 P2
5
[ 1, 1, 1 ]
3
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mp-1221862
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[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "As", "As", "P", "P", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-04-18 22:05:23
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a4e3060f15129fb899762f7045aad6ad_7_Na8As2P2H60O44
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4
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IrOs2Y
Y1 Ir1 Os2
3
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3
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agm004270706
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2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
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7b27ebce1ae8191907ffb56b980a6af0_47_Y1Ir1Os2
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4
A2BC
KMn2W
K1 Mn2 W1
3
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3
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agm003834826
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[ "K", "Mn", "Mn", "W" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
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3af4f5b4d3999b176701267136705c73_47_K1Mn2W1
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3
ABC
KNbNi
K1 Nb1 Ni1
3
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3
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oqmd-3990703
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[ "K", "Nb", "Ni" ]
2024-11-01 00:00:00
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pbe
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68443509c981cbac405c74b6e407b092_216_K1Nb1Ni1
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3
ABC
KNbNi
K1 Nb1 Ni1
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3
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agm002089781
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[ "K", "Nb", "Ni" ]
2023-11-16 06:57:59
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1af4655477a09b581ddf4cf2f35eafb1_25_K1Nb1Ni1
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10
A3B2C2D2E
B2Co2N3Sm2Tm
B2 Co2 N3 Sm2 Tm1
5
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oqmd-6128763
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[ "B", "B", "Co", "Co", "N", "N", "N", "Sm", "Sm", "Tm" ]
2024-11-01 00:00:00
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2023-11-16 06:57:59
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BCuNa3O7P
Na6 Cu2 B2 P2 O14
5
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2023-11-16 06:57:59
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As2O7SbSeZn
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mp-1045705
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2017-11-26 22:25:09
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[]
5.85
1.963813
pbe
true
3a5bfe2dfc1433a7cad638e2a515bd66_2_Zn8Sb8As16Se8O56
[ "B", "Er", "Fe", "N", "Tm" ]
10
A3B2C2D2E
B2Er2Fe2N3Tm
B2 Er2 Fe2 N3 Tm1
5
[ 1, 1, 1 ]
3
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oqmd-9972895
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2024-11-01 00:00:00
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2.35268
null
pbe
true
83bedd323441fe345f870c40150d10ac_139_Er2Tm1Fe2B2N3
[ "H", "Mo", "Si" ]
8
A2BC
H2MoSi
Si2 Mo2 H4
3
[ 1, 1, 1 ]
3
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agm002835301
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[ "H", "H", "H", "H", "Mo", "Mo", "Si", "Si" ]
2023-11-16 06:57:59
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0
3.810495
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050e530a78cd8e89c6df5cb0fed0a7c7_122_Si2Mo2H4
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12
A2BCDE
AuBaGdSeTe2
Au1 Ba1 Gd1 Se1 Te2
5
[ 1, 1, 1 ]
3
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oqmd-7550478
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2024-11-01 00:00:00
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null
pbe
true
a763c4e0b3284838a763ac3fa0d246f6_63_Ba2Gd2Te4Au2Se2
[ "K", "Pa", "Ta" ]
3
ABC
KPaTa
K1 Pa1 Ta1
3
[ 1, 1, 1 ]
3
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oqmd-5110461
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[ "K", "Pa", "Ta" ]
2024-11-01 00:00:00
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-14.5902
[ 0.095, 1.194, 0.797 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
2.86641
null
pbe
true
b21b7176ef1505e44fe3ad96916343d1_216_K1Pa1Ta1
[ "Sb", "Ta" ]
6
A5B
Sb5Ta
Ta1 Sb5
2
[ 1, 1, 1 ]
3
[ [ 0, 4.30718877, 4.30718877 ], [ 4.30718877, 0, 4.30718877 ], [ 4.30718877, 4.30718877, 0 ] ]
agm005462847
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[ "Ta", "Sb", "Sb", "Sb", "Sb", "Sb" ]
2023-11-16 06:57:59
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-27.240467
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-0.000634
5.708606
pbe
true
ae36a1435493520d041d909b71895ddb_216_Ta1Sb5
[ "Co", "Hg", "Te" ]
4
A2BC
CoHgTe2
Co1 Hg1 Te2
3
[ 1, 1, 1 ]
3
[ [ 0, 3.57969849, 3.57969849 ], [ 3.57969849, 0, 3.57969849 ], [ 3.57969849, 3.57969849, 0 ] ]
agm002664235
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[ "Te", "Te", "Co", "Hg" ]
2023-11-16 06:57:59
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1.616207
4.131386
pbe
true
4df24e38ce4aad41ecc2223f1b646d91_225_Co1Hg1Te2
[ "Au", "Bi", "N", "P", "Pd" ]
5
ABCDE
AuBiNPPd
Bi1 P1 Pd1 Au1 N1
5
[ 1, 1, 1 ]
3
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agm002105806
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2023-11-16 06:57:59
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pbe
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d8165fd410ea943061927bc79fd0bc83_6_Bi1P1Pd1Au1N1
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3
ABC
KSeW
K1 W1 Se1
3
[ 1, 1, 1 ]
3
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agm004275448
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[ "K", "Se", "W" ]
2023-11-16 06:57:59
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0.706023
2.365492
pbe
true
8f0184518e3ff14b401829d2aa60d516_156_K1W1Se1
[ "La", "Re", "Sr" ]
3
ABC
LaReSr
Sr1 La1 Re1
3
[ 1, 1, 1 ]
3
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agm004307923
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[ "La", "Re", "Sr" ]
2023-11-16 06:57:59
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-0.000044
1.867414
pbe
true
25a976bfc0b4149413ce3a399d4724e4_156_Sr1La1Re1
[ "H", "Mo", "Sn" ]
6
ABC
HMoSn
Sn2 Mo2 H2
3
[ 1, 1, 1 ]
3
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agm001022934
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2023-11-16 06:57:59
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-0.000003
1.438818
pbe
true
77d0ff91e548d198056d13a307c621aa_12_Sn2Mo2H2
[ "Li", "Ni", "Sb" ]
3
ABC
LiNiSb
Li1 Ni1 Sb1
3
[ 1, 1, 1 ]
3
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agm003908881
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[ "Li", "Ni", "Sb" ]
2023-11-16 06:57:59
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0
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pbe
true
e1fd6aae170f679fcc7df3f63bd121c3_156_Li1Ni1Sb1
[ "H", "N", "Sb" ]
5
A3BC
HNSb3
Sb3 H1 N1
3
[ 1, 1, 1 ]
3
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agm002492784
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[ "Sb", "Sb", "Sb", "H", "N" ]
2023-11-16 06:57:59
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0.000056
3.617795
pbe
true
4e85eddb4f1ddde10062d0d3194bcca9_221_Sb3H1N1
[ "H", "N", "Te" ]
5
A2B2C
HN2Te2
Te2 H1 N2
3
[ 1, 1, 1 ]
3
[ [ 4.40326439, 0, 0 ], [ 0, 4.40326439, 0 ], [ 0, 0, 3.43258968 ] ]
agm001738073
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[ "H", "Te", "Te", "N", "N" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.4 ]
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-16.67594
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-0.000029
2.723284
pbe
true
1a9da474c86a6659a2d12867a51e9e46_123_Te2H1N2
[ "Co", "I", "La" ]
10
A5B4C
CoI5La4
Co1 I5 La4
3
[ 1, 1, 1 ]
3
[ [ 9.725006793, -2.224659019, 0 ], [ 9.725006793, 2.224659019, 0 ], [ -2.136576496, 0, 9.118013002 ] ]
oqmd-9427361
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[ "Co", "I", "I", "I", "I", "I", "La", "La", "La", "La" ]
2024-11-01 00:00:00
[ 0.1, 0.5, 0.4 ]
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-45.9995
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0.177706
null
pbe
true
9bafc679dda416a0783761f0bd2d3ef3_12_La4Co1I5
[ "Bi", "Pm", "Si" ]
3
ABC
BiPmSi
Bi1 Pm1 Si1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.527402, 3.527402 ], [ 3.527402, 0, 3.527402 ], [ 3.527402, 3.527402, 0 ] ]
oqmd-3053061
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[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Bi", "Pm", "Si" ]
2024-11-01 00:00:00
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-14.7333
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0.001639
null
pbe
true
5f64cbe3a8fc1cef435355c117dd64bc_216_Pm1Si1Bi1
[ "N", "Pb", "Ta" ]
8
A2BC
N2PbTa
Ta2 Pb2 N4
3
[ 1, 1, 1 ]
3
[ [ 5.56868739, 0, 0 ], [ 0, 5.56868739, 0 ], [ 2.78434369, 2.78434369, 4.77175307 ] ]
agm002858270
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[ "Pb", "Pb", "N", "N", "N", "N", "Ta", "Ta" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
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0
2.111551
pbe
true
8b64f27686001776d0ce1479244846be_122_Ta2Pb2N4
[ "Bi", "Li", "Nb" ]
10
A2B2C
Bi2Li2Nb
Li4 Nb2 Bi4
3
[ 1, 1, 1 ]
3
[ [ 7.81186701, 0, 0 ], [ 0, 7.81186701, 0 ], [ 0, 0, 3.52113673 ] ]
agm002988637
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[ "Nb", "Nb", "Bi", "Bi", "Bi", "Bi", "Li", "Li", "Li", "Li" ]
2023-11-16 06:57:59
[ 0.4, 0.4, 0.2 ]
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0.000001
7.055037
pbe
true
d271b1b1fe1d1f24792f486dc1d07133_127_Li4Nb2Bi4
[ "Al", "Ge", "I" ]
4
A2BC
AlGe2I
Al1 Ge2 I1
3
[ 1, 1, 1 ]
3
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agm002634824
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[ "I", "Ge", "Ge", "Al" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
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0
3.425771
pbe
true
7d2a18efd480f855669537440f8f1c70_225_Al1Ge2I1
[ "Al", "Hg", "Tb" ]
3
ABC
AlHgTb
Tb1 Al1 Hg1
3
[ 1, 1, 1 ]
3
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agm001850064
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[ "Tb", "Hg", "Al" ]
2023-11-16 06:57:59
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0.110927
2.385068
pbe
true
fb578d7ecbe585049752b9657be275c3_107_Tb1Al1Hg1
[ "Au", "I", "K", "Na", "O" ]
36
A8B6C2DE
Au2IK6NaO8
Au4 I2 K12 Na2 O16
5
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3
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mp-555392
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[ "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "Na", "Na", "Au", "Au", "Au", "Au", "I", "I", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-03-06 06:18:04
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[]
-152.264595
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[]
0
0.960035
pbe
true
a8085a690359cd7ece01136325244f40_13_K12Na2Au4I2O16
[ "Ba", "Cu", "La", "S", "Te" ]
12
A2BCDE
BaCuLaSTe2
Ba1 Cu1 La1 S1 Te2
5
[ 1, 1, 1 ]
3
[ [ 2.180481463, -7.485216502, 0 ], [ 2.180481463, 7.485216502, 0 ], [ 0, 0, 10.997836081 ] ]
oqmd-5011330
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[ "Ba", "Ba", "Cu", "Cu", "La", "La", "S", "S", "Te", "Te", "Te", "Te" ]
2024-11-01 00:00:00
[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]
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-59.1457
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-0.003969
null
pbe
true
7121344f00d20c919ddbdb5899fc4b71_63_Ba2La2Cu2Te4S2
[ "Ba", "Eu", "Nb", "Nd", "O" ]
20
A6BCDE
BaEuNbNdO6
Ba2 Eu2 Nb2 Nd2 O12
5
[ 1, 1, 1 ]
3
[ [ 6.05158969, 0.01384164, 0.01825293 ], [ 0.01727817, 6.1112222, -0.02827572 ], [ 0.03007254, -0.03591534, 8.60079922 ] ]
mp-1518460
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[ "Ba", "Ba", "Nd", "Nd", "Eu", "Eu", "Nb", "Nb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2020-05-08 11:25:28
[ 0.1, 0.1, 0.1, 0.1, 0.6 ]
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-172.353223
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13.685
4.584718
pbe
true
9084b04c0512241600f43d19a6b30af4_2_Ba2Nd2Eu2Nb2O12
[ "Ba", "F", "Nb", "O", "P" ]
30
A9B2C2DE
Ba2FNbO9P2
Ba4 F2 Nb2 O18 P4
5
[ 1, 1, 1 ]
3
[ [ 7.19374011, 0, -0.1431663 ], [ 0, 7.28321756, 0 ], [ -0.00928308, 0, 9.163459 ] ]
mp-1228528
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[ "Ba", "Ba", "Ba", "Ba", "Nb", "Nb", "P", "P", "P", "P", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F" ]
2019-01-13 04:13:47
[ 0.13333333333333333, 0.06666666666666667, 0.06666666666666667, 0.6, 0.13333333333333333 ]
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-226.131581
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0
0.38066
pbe
true
074d0d3822a86ca5f2327d30175a536d_4_Ba4Nb2P4O18F2
[ "Bi", "Li", "Pb" ]
5
A3BC
Bi3LiPb
Li1 Bi3 Pb1
3
[ 1, 1, 1 ]
3
[ [ 5.99286346, 0, 0 ], [ 0, 5.99286346, 0 ], [ 0, 0, 5.99286346 ] ]
agm002514166
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[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}]
[ "Pb", "Bi", "Bi", "Bi", "Li" ]
2023-11-16 06:57:59
[ 0.6, 0.2, 0.2 ]
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-14.06083
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0
5.265904
pbe
true
a24202c5ac2f7698ba5bedec31ce074f_221_Li1Bi3Pb1
[ "Br", "C", "Cl", "Nd", "Sm" ]
10
A4B2C2DE
Br4CClNd2Sm2
Br4 C1 Cl1 Nd2 Sm2
5
[ 1, 1, 1 ]
3
[ [ 9.126605934, -1.959871896, 0 ], [ 9.126605934, 1.959871896, 0 ], [ -1.897137165, 0, 7.94673374 ] ]
oqmd-6109631
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[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]
[ "Br", "Br", "Br", "Br", "C", "Cl", "Nd", "Nd", "Sm", "Sm" ]
2024-11-01 00:00:00
[ 0.4, 0.1, 0.1, 0.2, 0.2 ]
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-51.5956
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0.0871
null
pbe
true
b3f05415008cb9884ad8844177e2bfe1_12_Nd2Sm2C1Br4Cl1
[ "Bi", "Li", "Pb" ]
8
A2BC
BiLi2Pb
Li4 Bi2 Pb2
3
[ 1, 1, 1 ]
3
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agm002848833
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mp-560326
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2014-03-06 00:44:43
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Br3 C1 Dy2 Ho2 I2
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2024-11-01 00:00:00
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B9Ba2KO19Zn3
B9 Ba2 K1 O19 Zn3
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oqmd-9918183
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2024-11-01 00:00:00
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mp-556865
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[ "Na", "Na", "Na", "Na", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "B", "B", "B", "B", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F", "F", "F" ]
2014-03-06 00:54:32
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[]
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[]
0
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pbe
true
83d81a86693ceebc8bdf2e000f2d78a3_5_Na4Be8B4O12F8
[ "Br", "Cu", "Nb", "O", "Sm" ]
12
A7B2CDE
BrCuNb2O7Sm
Sm1 Nb2 Cu1 Br1 O7
5
[ 1, 1, 1 ]
3
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agm002175492
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[ "O", "O", "O", "O", "O", "O", "O", "Nb", "Nb", "Cu", "Br", "Sm" ]
2023-11-16 06:57:59
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0.612027
3.053843
pbe
true
b1425d8ec61622af6bccff50c58b4962_123_Sm1Nb2Cu1Br1O7
[ "Br", "F", "O", "P", "Sr" ]
84
A48B20C12D3E
Br3FO48P12Sr20
Br3 F1 O48 P12 Sr20
5
[ 1, 1, 1 ]
3
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mp-1219029
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2019-01-12 20:06:03
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0
1.59322
pbe
true
1401796931f2b45ce8cd5411d0fa5341_147_Sr20P12Br3O48F1
[ "Br", "F", "Sb", "Sn", "Tc" ]
5
ABCDE
BrFSbSnTc
Tc1 Sn1 Sb1 Br1 F1
5
[ 1, 1, 1 ]
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0.007789
null
pbe
true
6fbb6464e532f11db35bdecbb8760872_57_Gd4B4H16C4O28
[ "B", "C", "H", "Li", "N" ]
104
A34B12C4DE
BC12H34LiN4
B2 C24 H68 Li2 N8
5
[ 1, 1, 1 ]
3
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mp-1195276
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2019-01-12 00:41:01
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0
-2.128532
pbe
true
13131fd9334bb83e7d806d2b5870e94f_173_Li2B2H68C24N8

Motivation: check out the blog post https://huggingface.co/blog/lematerial to hear more about the motivation behind the creation of this dataset.

Download and use within Python

from datasets import load_dataset

dataset = load_dataset('LeMaterial/LeMat-Bulk', 'compatible_pbe')

# convert to Pandas, if you prefer working with this type of object:
df = dataset['train'].to_pandas()

Data fields

Feature name Data type Description Optimade required field
elements Sequence[String] A list of elements in the structure. For example a structure with composition Li2O7 will have [”Li”,”O”] in its elements. Notes: Currently not necessarily sorted but future iteration will be sorted by alphabetic order.
nsites Integer The total number of sites in the structure. For example a structure with an un-reduced composition of Li4O2 will have a total of 6 sites.
chemical_formula_anonymous String Anonymous formula for a chemical structure, sorted by largest contributing species, and reduced by greatest common divisor. For example a structure with a O2Li4 un-reduced composition will have a anonymous formula of A2B. “1”’s at the end of an element composition are dropped (ie not A2B1)
chemical_formula_reduced String Reduced by the greatest common divisor chemical composition. For example a structure with a un-reduced composition of O2Li4 will have a reduced composition of Li2O. Elements with a reduced composition of 1 have the “1” dropped. Elements are sorted by alphabetic ordering. Notes: Not using the same method of Pymatgen’s composition reduction method which takes into account certain elements existing in diatomic states.
chemical_formula_descriptive String A more descriptive chemical formula for the structure, for example a fictive structure of a 6-fold hydrated Na ion might have a descriptive chemical formula of Na(H2O)6, or a Titanium chloride organic dimer might have a descriptive formula of [(C5H5)2TiCl]2. Note: this field is absolutely not standardized across the database. Where possible if available we scrapped as is from the respective databases. Where not possible this may be the same as the chemical formula reduced. ✅ Note: not standardized in naming approach.
nelements Integer Total number of different elements in a structure. For example Li4O2 has only 2 separate elements.
dimension_types Sequence[Integer], shape = 3x1 Periodic boundary conditions for a given structure. Because all of our materials are bulk materials for this database it is [1, 1, 1], meaning it is periodic in x, y, and z dimensions.
nperiodic_dimensions Integer The number of repeating periodic boundary conditions, because all our structures in this database are bulk structures, they are repeating in x, y, and z dimensions and thus they have 3 periodic dimensions.
lattice_vectors Sequence[Sequence[Floats]], shape = 3x3 The matrix of the structures. For example a cubic system with a lattice a=4.5 will have a [[4.5,0,0],[0,4.5,0],[0,0,4.5]] lattice vector entry.
immutable_id String The material ID associated with the structure from the respective database. Note: OQMD IDs are simply integers, thus we converted them to be “oqmd-YYY”
cartesian_site_positions Sequence[Sequence[Floats]], shape = Nx3 In cartesian units (not fractional units) the coordinates of the species. These match the ordering of all site based properties such as species_at_sites, magneitc_moments and forces. For example a material with a single element placed at a fractional coordinate of [0.5, 0.5, 0.5] with a cubic lattice with a=2, will have a cartesian_site_positions of [1, 1, 1].
species JSON An Optimade field that includes information about the species themselves, such as their mass, their name, their labels, etc. Note: we have not currently filled out the mass portion of the species. Additionally, none of our inputted structures should be solid solution thus the on-site concentration for all our species should be [1]. This is an Optimade field.
species_at_sites Sequence[String] An array of the chemical elements belonging to each site, for example a structure with an un-reduced composition of Li2O2 may have an entry of [”Li”, “Li”, “O”, “O”] for this field, where each species should match the other site based properties such as cartesian_site_positions.
last_modified Date/time The date that the entry was last modified from the respective database it was pulled from. Note: we could not find this information in OQMD so we used the date of the latest database release as the input for this field.
elements_ratios Dictionary The fractional composition for a given structure in dictionary format. For example a structure with an unreduced composition of Li2O4 would have an entry of {’Li’:0.3333, ‘O’:0.6667}
stress_tensor Sequence[Sequence[Float]], shape = 3x3 The full 3x3 vector for stress tensor in units of kB. Note: for OQMD stress tensor were given in Voigt notation, and were converted to the full tensor.
energy Float The uncorrected energy from VASP in eV.
magnetic_moments Sequence[Floats] The magnetic moment per site given in µB.
forces Sequence[Sequence[Floats]], shape = 3xN The force per site, in the proper order of the sites based on other site specific fields for each site in the x, y and z directions, given in eV/A.
total_magnetization Float The total magnetization of the structure in µB. Note: the sum of the magnetic moments is not always the total magnetization of the structure reported.
functional String, either ‘pbe’, ‘pbesol’ or ‘scan’ What functional was used to calculate the data point in the row.
cross_compatibility Boolean Whether or not this data can be mixed with other rows from a DFT calculation parameter perspective. More information on our approach below.
entalpic_fingerprint String Results of initial version of materials fingerprint function as described in [blogpost]. Code release to come soon

Available subsets

To better support the diverse communities that may utilize this dataset, we are providing the following subsets of our database:

  • Compatible, PBE (default): This subset includes rows filtered to ensure cross-compatibility from a DFT perspective. For details on the filtering methodology, see the section below. Only PBE records are included. We designate this as the default subset to prevent accidental training of models on non-compatible data.
  • Compatible, PBESol: Similar to the Compatible, PBE subset, but includes only PBESol data.
  • Compatible, SCAN: Similar to the Compatible, PBE subset, but includes only SCAN data.
  • All: This includes all records formatted as described above. Disclaimer: Researchers must carefully evaluate the suitability of individual rows for their specific applications.
Database Number of materials Number of structures*
Materials Project 148,453 189,403
Alexandria 4,635,066 5,459,260
OQMD 1,076,926 1,076,926
LeMaterial (All) 5,860,446 6,725,590
LeMaterial (Compatible, PBE) 5,335,299 5,335,299
LeMaterial (Compatible, PBESOL) 447,824 447,824
LeMaterial (Compatible, SCAN) 422,840 422,840

*Number of structures: only includes the output of resulting calculations from either a structure optimization for any available functional. For MP we do not consider all of their structures from the relaxation trajectory for instance, nor from tasks that are not structure optimization. For OQMD we only consider the output of structure relaxation as well, not accounting for any other calculations they performed.

Method for compatibility compliance

To ensure compatibility of rows from a DFT perspective, we implemented the following compatibility scheme:

  • Pseudopotentials: Calculations were verified to use consistent pseudopotentials. Notably, most pseudopotentials were aligned between MP and Alexandria, except for vanadium (where Alexandria used V_sv and MP used V_pv) and cesium (where Alexandria used a later version of the generic pseudopotential). For OQMD, this resulted in incompatibilities across records involving the following elements: Ca, Ti, V, Cr, Mn, Ru, Rh, Ce, Eu, Yb. We note that at the time of this release Materials Project deprecated all Yb containing materials due to the use of a pseudopotential that led to different than expected results. Thus no Yb containing materials from MP are in our database.
  • Hubbard U Parameters: To ensure uniformity in Hubbard U parameters, we excluded records containing oxygen (O) and any of the following elements: V, Cr, Mn, Fe, Ni, Cu, Th, U, Np, Pu, Mo, W. Similarly, records containing fluorine (F) and any of the following elements: Co, Cr, Fe, Mn, Mo, Ni, V, W were also excluded. This exclusion applied specifically to OQMD, which used different Hubbard U parameters compared to MP and Alexandria. However, records from OQMD containing O and Co were retained, as their Hubbard U parameter differed by only 0.02 eV.
  • Spin Polarization: OQMD only considered spin-polarized calculations for structures with d or f electrons. While non-spin-polarized calculations are not inherently incompatible (as they represent higher-energy magnetic phases compared to the ground state), we decided to exclude non-spin-polarized calculations for this release. This led to the removal of structures containing only the following elements: H, Li, Be, Na, Mg, K, Ca, Rb, Sr, Cs, Ba, Fr, Ra, B, C, N, O, F, Ne, He, Al, Si, P, S, Cl, Ar, Ga, Ge, As, Se, Br, Kr, In, Sn, Sb, Te, I, Xe, Tl, Pb, Bi, Po, At, Rn from OQMD.
  • Convergence Criteria: OQMD typically used a larger plane-wave cutoff but a less dense k-point grid. Despite these differences, we did not exclude records based on these parameters, assuming that OQMD, Alexandria, and MP operated within acceptable convergence zones for energy calculations. A similar approach was applied to other VASP parameters, though we welcome feedback on this assumption.
  • Convergence: Across all databases, we identified numerous records with potentially non-convergent calculations or high-energy configurations, often evidenced by significant atomistic forces. We chose not to exclude these records, as users can filter them easily using the “forces” tag if needed.
  • Energy Above the Hull: We opted not to filter materials with high energy above the hull, given the current scope of the dataset.

The “all” split does not contain any filtering based on this approach, so all records can be downloaded.

De-duplication method and our materials fingerprint

For our methods for finding duplicates across databases we creating a hasher function which works the following way:

  • We compute bonds using the EconNN algorithm already built in Pymatgen
  • We create a structure graph from this, encoding the species in the node
  • We hash this graph using Weisfeller-Lehman algorithm
  • We add symmetry and composition

Any structure which has a duplicate based on this method is dropped, only keeping the lowest energy structure. We benchmarked this to be robust to small gaussian noise on atomic positions, lattice vectors, and to respect detected symmetries in a structure. In searching for this method we tried to select one of the more sensitive bonding algorithms that would leave to the least amount of duplicates. We plan on releasing more information on this, as well as code to properly benchmark other fingerprint methods soon.

Check out these helpful spaces to understand the database

Materials Explorer

Phase Diagram

Let's you browse entries in our database, view the crystal structure and its associated properties. Built using Materials Project's dash components Lets you generate binary and ternary phase diagram using various correction scheme. Built using the Phase Diagram Crystal Toolkit component by the Materials Project

Disclaimer: the MP2020 correction scheme has not yet been uniformed across datasets, when using this correction scheme please be cautious about interpreting data. We will fix this in upcoming release!

Stay tuned for future updates

We plan to release very soon:

  • Band gap information on all materials, including direct and indirect band gaps.
  • Unification of energy corrections (currently a beta version of this is available for the purpose of the phase diagram application, but please see the disclaimer above).
  • Bader charges for all Materials Project materials where possible and the addition of charge data from Alexandria and OQMD
  • R2SCAN data from Materials Project

In the longer run we plan to release additional datasets including trajectories and surface, adsorbates, and molecules.

And more! Stay tuned.

Support

If you run into any issues regarding feel free to post your questions or comments on any of the following platforms:

Citation Information

We are currently in the process of creating a pre-print to describe our methods, the materials fingerprint method and the dataset. For now however the following can be cited:

@misc {lematerial_2024,
    author = { {Martin Siron}, {Inel Djafar}, {Lucile Ritchie}, {Etienne Du-Fayet}, {Amandine Rossello}, {Ali Ramlaoui}, {Leandro von Werra}, {Thomas Wolf}, {Alexandre Duval} },
    title = { LeMat-Bulk Dataset },
    year = 2024,
    url = { https://huggingface.co/datasets/LeMaterial/LeMat-Bulk },
    doi = { 10.57967/hf/3762 },
    publisher = { Hugging Face }
}

CC-BY-4.0 (license used for Materials Project, Alexandria, OQMD) requires proper acknowledgement.

Thus, if you use materials data which include (”mp-”) in the immutable_id, please cite the Materials Project.

If you use materials data which include (”agm-”) in the immutable_id, please cite Alexandria, PBE or Alexandria PBESol, SCAN.

If you use materials data which include (”oqmd-”) in the immutable_id, please cite OQMD.

If you make use of Optimade in your research, please cite Optimade

Finally, if you make use of the Phase Diagram for visualization purposes, or the crystal viewer in the Materials Explorer, please acknowledge Crystal Toolkit.

License

This database is licensed by Creative Commons Attribution 4.0 License.

Disclaimer: it is made up of Alexandria, Materials Project and OQMD materials, which are all licensed by Creative Commons Attribution 4.0 License.

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