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[ "Al", "Nd", "Te" ]
24
A3B2C
AlNd3Te2
Nd12 Al4 Te8
3
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agm005833903
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2023-11-16 06:57:59
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0d3a69980d4f63ecd833fe2509670261_70_Nd12Al4Te8
[ "Al", "Sc", "Se" ]
4
A2BC
AlSc2Se
Sc2 Al1 Se1
3
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3
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agm002633410
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[ "Sc", "Sc", "Al", "Se" ]
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0
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pbe
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aa96235187d52d8311e661190709bd70_225_Sc2Al1Se1
[ "Al", "Si", "Sm" ]
4
A2BC
AlSiSm2
Sm2 Al1 Si1
3
[ 1, 1, 1 ]
3
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agm001247148
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2023-11-16 06:57:59
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d6f2d4087f52c3fc470a4d50ba251ae3_123_Sm2Al1Si1
[ "As", "In", "Ru" ]
4
A2BC
AsIn2Ru
In2 As1 Ru1
3
[ 1, 1, 1 ]
3
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agm003798523
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[ "Ru", "As", "In", "In" ]
2023-11-16 06:57:59
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pbe
true
8061ddf83e94dd0f9d3438c035fb9615_44_In2As1Ru1
[ "Be", "Ge", "N" ]
4
A2BC
BeGe2N
Be1 Ge2 N1
3
[ 1, 1, 1 ]
3
[ [ 0, 2.96798868, 2.96798868 ], [ 2.96798868, 0, 2.96798868 ], [ 2.96798868, 2.96798868, 0 ] ]
agm002643658
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[ "Be", "Ge", "Ge", "N" ]
2023-11-16 06:57:59
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0.539402
2.009857
pbe
true
ab713899e19e996f7bde02ebd94cc882_225_Be1Ge2N1
[ "Cd", "Cl", "Ta" ]
8
A6BC
CdCl6Ta
Ta1 Cd1 Cl6
3
[ 1, 1, 1 ]
3
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agm2000143361
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[ "Ta", "Cd", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]
2023-11-16 06:57:59
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1.058937
0.924406
pbe
true
fda6d9aa2064a3e0741f5d109a81f84d_149_Ta1Cd1Cl6
[ "Cd", "K", "N" ]
4
A2BC
CdKN2
K1 Cd1 N2
3
[ 1, 1, 1 ]
3
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agm002771820
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[ "K", "N", "N", "Cd" ]
2023-11-16 06:57:59
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3.000102
0.761832
pbe
true
3d45afac34dc997361f9e1a8715bb5a2_166_K1Cd1N2
[ "Ce", "Pm", "Pu" ]
4
A2BC
Ce2PmPu
Ce2 Pm1 Pu1
3
[ 1, 1, 1 ]
3
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agm005129272
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[ "Ce", "Ce", "Pm", "Pu" ]
2023-11-16 06:57:59
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0.014631
7.441032
pbe
true
9ada6773964b684af1352f2af24f1d22_160_Ce2Pm1Pu1
[ "Cl", "La", "Tc" ]
4
A2BC
ClLa2Tc
La2 Tc1 Cl1
3
[ 1, 1, 1 ]
3
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agm004042078
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[ "Cl", "La", "La", "Tc" ]
2023-11-16 06:57:59
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pbe
true
837abd0290497966c67a5aa30b23d178_216_La2Tc1Cl1
[ "Cl", "Li", "Rh" ]
4
A2BC
ClLiRh2
Li1 Rh2 Cl1
3
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3
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agm004037473
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[ "Cl", "Li", "Rh", "Rh" ]
2023-11-16 06:57:59
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0.00159
5.296144
pbe
true
c0f124b90f061cc1b09bbb0ab624e2de_123_Li1Rh2Cl1
[ "Cl", "P", "Tl" ]
4
A2BC
Cl2PTl
Tl1 P1 Cl2
3
[ 1, 1, 1 ]
3
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agm004422823
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[ "Cl", "Cl", "P", "Tl" ]
2023-11-16 06:57:59
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0.000002
2.132441
pbe
true
e91afe485ee29feb2a5696b88582f221_8_Tl1P1Cl2
[ "Cl", "Se", "U" ]
5
A2B2C
ClSe2U2
U2 Se2 Cl1
3
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3
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agm003398098
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[ "U", "U", "Se", "Se", "Cl" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.4 ]
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6.053973
10.757602
pbe
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355767ab5242ea13366d1353cd34deae_71_U2Se2Cl1
[ "Cl", "Rh" ]
16
AB
ClRh
Rh8 Cl8
2
[ 1, 1, 1 ]
3
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agm004447341
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[ "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]
2023-11-16 06:57:59
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5.564502
21.399683
pbe
true
376d22cf62105e6529d623dacd95ed9c_217_Rh8Cl8
[ "Ge", "Pr", "Sb" ]
14
A4B2C
Ge2Pr4Sb
Pr8 Ge4 Sb2
3
[ 1, 1, 1 ]
3
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agm003457587
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[ "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Ge", "Ge", "Ge", "Ge", "Sb", "Sb" ]
2023-11-16 06:57:59
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0.000141
11.159654
pbe
true
ad2bc35f3e297cbb911a7a2f1c9df4e4_122_Pr8Ge4Sb2
[ "H", "O", "Ta" ]
4
A2BC
HO2Ta
Ta1 H1 O2
3
[ 1, 1, 1 ]
3
[ [ 0, 2.51983744, 2.51983744 ], [ 2.51983744, 0, 2.51983744 ], [ 2.51983744, 2.51983744, 0 ] ]
agm002681290
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[ "H", "O", "O", "Ta" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
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-30.210768
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0
0.219225
pbe
true
4a535a18454e209acf548f2803b58dcc_225_Ta1H1O2
[ "Bi", "Ca", "Tb" ]
10
A5B4C
Bi5CaTb4
Ca1 Tb4 Bi5
3
[ 1, 1, 1 ]
3
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agm006107825
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[ "Ca", "Tb", "Tb", "Tb", "Tb", "Bi", "Bi", "Bi", "Bi", "Bi" ]
2023-11-16 06:57:59
[ 0.5, 0.1, 0.4 ]
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-0.000007
3.414565
pbe
true
25bf989615ee4186c642a5b11efa3f64_71_Ca1Tb4Bi5
[ "Br", "Hf", "Pu" ]
8
A6BC
Br6HfPu
Pu1 Hf1 Br6
3
[ 1, 1, 1 ]
3
[ [ 7.08191779, 0, 0 ], [ -3.54095884, 6.13312097, 0 ], [ 0, 0, 18.14861442 ] ]
agm2000142656
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[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]
[ "Pu", "Hf", "Br", "Br", "Br", "Br", "Br", "Br" ]
2023-11-16 06:57:59
[ 0.75, 0.125, 0.125 ]
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-45.843488
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6.000248
13.55114
pbe
true
2db2e379344692fe8d0d902dba9ec3a5_149_Pu1Hf1Br6
[ "Cd", "Ce", "Y" ]
6
A4BC
Cd4CeY
Ce1 Y1 Cd4
3
[ 1, 1, 1 ]
3
[ [ 5.94500059, 0, 0 ], [ 2.97250029, 5.14852153, 0 ], [ 2.97250029, 1.71617384, 4.85407265 ] ]
agm001187133
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[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
[ "Y", "Ce", "Cd", "Cd", "Cd", "Cd" ]
2023-11-16 06:57:59
[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]
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-17.44182
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1.025449
9.412208
pbe
true
1cf7265db4cb24e73f42a0ec5ef3fb4e_216_Ce1Y1Cd4
[ "Cl", "F", "S" ]
8
A2BC
ClF2S
S2 Cl2 F4
3
[ 1, 1, 1 ]
3
[ [ 4.76556435, 0, 0 ], [ 0, 4.76556435, 0 ], [ 2.38278218, 2.38278218, 6.27585122 ] ]
agm002824844
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[ "S", "S", "F", "F", "F", "F", "Cl", "Cl" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
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0.000348
14.957202
pbe
true
4b6a1c96b0448c071ceee982e3e442d4_122_S2Cl2F4
[ "Li", "Re", "Si" ]
4
A2BC
Li2ReSi
Li2 Re1 Si1
3
[ 1, 1, 1 ]
3
[ [ 4.45455209, -0.0014532, -0.01121235 ], [ 3.71703507, 2.45493111, -0.01121235 ], [ 0.48777523, 0.14645206, 5.08927147 ] ]
agm004387576
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[{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Li", "Li", "Re", "Si" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
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-21.511755
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[ [ 0.00395759, 0.00118825, 0.00452963 ], [ -0.00100497, -0.00030174, -0.00849925 ], [ 0.00072251, 0.00021693, 0.0008088 ], [ -0.00367513, -0.00110344, 0.00316082 ] ]
0.000029
1.799356
pbe
true
9813478378692d67492d0f441e338c46_8_Li2Re1Si1
[ "Na", "Pt", "Sn" ]
10
A2B2C
NaPt2Sn2
Na2 Sn4 Pt4
3
[ 1, 1, 1 ]
3
[ [ 7.88003453, 0, 0 ], [ 0, 7.88003453, 0 ], [ 0, 0, 3.30432232 ] ]
agm003002392
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[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
[ "Na", "Na", "Sn", "Sn", "Sn", "Sn", "Pt", "Pt", "Pt", "Pt" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.4 ]
[ [ 3.9864275, 0, 0 ], [ 0, 3.9864275, 0 ], [ 0, 0, 0.41703844 ] ]
-46.717821
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0
4.866215
pbe
true
dd911dcfe4185dad931cf2a7fbb27f49_127_Na2Sn4Pt4
[ "Gd", "Nd" ]
7
A6B
GdNd6
Nd6 Gd1
2
[ 1, 1, 1 ]
3
[ [ 7.14266643, 0, 0 ], [ -2.38088881, 6.73417049, 0 ], [ -2.38088881, -3.36708524, 5.83196272 ] ]
agm005406552
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[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}]
[ "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Gd" ]
2023-11-16 06:57:59
[ 0.14285714285714285, 0.8571428571428571 ]
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-34.366717
[ 0.049, 0.049, 0.049, 0.049, 0.049, 0.049, -6.89 ]
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-6.670105
9.115998
pbe
true
02beb52226847f51642012d6c97a21ac_229_Nd6Gd1
[ "Ag", "Ge", "Sm" ]
12
ABC
AgGeSm
Sm4 Ag4 Ge4
3
[ 1, 1, 1 ]
3
[ [ 4.34895094, 0, 0 ], [ 0, 8.2832042, 0 ], [ 0, 0, 7.30947613 ] ]
agm003599030
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[ "Sm", "Sm", "Sm", "Sm", "Ag", "Ag", "Ag", "Ag", "Ge", "Ge", "Ge", "Ge" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
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-56.192987
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0
2.503519
pbe
true
5735fa45c2c0c84c6e70396e60925f79_62_Sm4Ag4Ge4
[ "Ni", "Pm", "Zn" ]
18
A6B2C
Ni2Pm6Zn
Pm12 Zn2 Ni4
3
[ 1, 1, 1 ]
3
[ [ 8.54511283, -0.06034077, -0.00302989 ], [ -3.29343559, 7.88516812, 0.00302989 ], [ -2.82056602, -3.78172128, 7.12499789 ] ]
agm003502545
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[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Zn", "Zn", "Ni", "Ni", "Ni", "Ni" ]
2023-11-16 06:57:59
[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]
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-86.66232
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0.000376
19.304806
pbe
true
2d3c7b6226e3ade8278ea0e3760b62c2_71_Pm12Zn2Ni4
[ "Os", "Pd", "Sb" ]
5
A3BC
OsPd3Sb
Sb1 Os1 Pd3
3
[ 1, 1, 1 ]
3
[ [ 4.82842943, 0, 0 ], [ 0, 4.82842943, 0 ], [ 0, 0, 4.82842943 ] ]
agm002573790
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[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]
[ "Sb", "Os", "Pd", "Pd", "Pd" ]
2023-11-16 06:57:59
[ 0.2, 0.6, 0.2 ]
[ [ 3.6488855, 0, 0 ], [ 0, 3.6488855, 0 ], [ 0, 0, 3.6488855 ] ]
-25.323786
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000327
7.64489
pbe
true
312b8785858469212cb77b0965a77c77_221_Sb1Os1Pd3
[ "I", "K", "Na" ]
3
ABC
IKNa
K1 Na1 I1
3
[ 1, 1, 1 ]
3
[ [ 4.19493961, 0, 0 ], [ 0, 4.19493961, 0 ], [ -2.09746981, -2.09746981, 7.56120188 ] ]
agm001839050
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[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}]
[ "I", "Na", "K" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
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-6.278315
[ 0, 0, 0 ]
[ [ 0, 0, 0.0027372 ], [ 0, 0, -0.00036295 ], [ 0, 0, -0.00237425 ] ]
-0.000001
0.913031
pbe
true
710d9a2da63df9f79cec4104e2dfa526_107_K1Na1I1
[ "As", "Pd", "Pt" ]
4
A2BC
AsPd2Pt
As1 Pd2 Pt1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.16563151, 3.16563151 ], [ 3.16563151, 0, 3.16563151 ], [ 3.16563151, 3.16563151, 0 ] ]
agm002637062
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[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
[ "As", "Pd", "Pd", "Pt" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 9.341848, 0, 0 ], [ 0, 9.341848, 0 ], [ 0, 0, 9.341848 ] ]
-21.494628
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
2.610295
pbe
true
b112aaf2645de095ffaf6e5c5a1a95ae_225_As1Pd2Pt1
[ "La", "Rh", "Zn" ]
5
A3BC
LaRhZn3
La1 Zn3 Rh1
3
[ 1, 1, 1 ]
3
[ [ 5.51133005, 0, 0 ], [ 0, 5.51133005, 0 ], [ 0, 0, 5.51133005 ] ]
agm002626030
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[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Zn", "Zn", "Zn", "Rh", "La" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.6 ]
[ [ 2.082969, 0, 0 ], [ 0, 2.082969, 0 ], [ 0, 0, 2.082969 ] ]
-8.630414
[ -0.028, -0.011, -0.087, 1.048, -0.302 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.299689
13.325376
pbe
true
444886f977a8e1e6a9e0a352609facd9_221_La1Zn3Rh1
[ "Mg", "Pb", "W" ]
4
A2BC
MgPbW2
Mg1 Pb1 W2
3
[ 1, 1, 1 ]
3
[ [ 4.67928419, 0, 0 ], [ 2.3396421, 4.05237898, 0 ], [ 2.3396421, 1.35079299, 3.82061954 ] ]
agm003794420
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[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
[ "Mg", "Pb", "W", "W" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.5 ]
[ [ 5.4334164, 0, 0 ], [ 0, 5.4334164, 0 ], [ 0, 0, 5.4334164 ] ]
-28.286895
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000019
0.912972
pbe
true
b714501e9675356035b642da4f01121c_216_Mg1Pb1W2
[ "Mo", "N", "O" ]
10
A2B2C
MoN2O2
Mo2 N4 O4
3
[ 1, 1, 1 ]
3
[ [ 5.17553481, 0, 0 ], [ 0, 5.17553481, 0 ], [ 0, 0, 3.39186087 ] ]
agm002998381
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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
[ "Mo", "Mo", "O", "O", "O", "O", "N", "N", "N", "N" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.4 ]
[ [ 2.3182359, 0, 0 ], [ 0, 2.3182359, 0 ], [ 0, 0, 2.4957483 ] ]
-59.210814
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
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-0.000022
4.437483
pbe
true
e86d2594f2f78b54c917dc73b4285fa4_127_Mo2N4O4
[ "Pm", "Pr", "Sn" ]
11
A6B4C
PmPr6Sn4
Pm1 Pr6 Sn4
3
[ 1, 1, 1 ]
3
[ [ 8.35043092, -0.29325323, -0.43127728 ], [ -4.12086249, 7.26871285, 0.43127728 ], [ -4.12086249, -2.27134468, 6.9181775 ] ]
agm003661732
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[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]
[ "Pm", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Sn", "Sn", "Sn", "Sn" ]
2023-11-16 06:57:59
[ 0.09090909090909091, 0.5454545454545454, 0.36363636363636365 ]
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-53.604935
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0.000103
12.258916
pbe
true
c2ac93149fe36d9bc791039f10919845_121_Pm1Pr6Sn4
[ "Ac", "Ce", "Er", "Y" ]
4
ABCD
AcCeErY
Ac1 Ce1 Y1 Er1
4
[ 1, 1, 1 ]
3
[ [ 5.82693985, 0, 0 ], [ 2.91346993, 5.04627794, 0 ], [ 2.91346993, 1.68209265, 4.75767647 ] ]
agm001322591
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[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
[ "Y", "Ac", "Ce", "Er" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 0.9068396, 0, 0 ], [ 0, 0.9068396, 0 ], [ 0, 0, 0.9068396 ] ]
-20.363728
[ -0.01, -0.012, 0.696, -0.02 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.683356
9.858164
pbe
true
90d798c372a1122c0aaa368af8d494fe_216_Ac1Ce1Y1Er1
[ "Ac", "Co", "Li", "Pm" ]
4
ABCD
AcCoLiPm
Li1 Ac1 Pm1 Co1
4
[ 1, 1, 1 ]
3
[ [ 5.16844154, 0, 0 ], [ 2.58422077, 4.47600167, 0 ], [ 2.58422077, 1.49200056, 4.22001485 ] ]
agm001382014
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[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]
[ "Ac", "Li", "Co", "Pm" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 0.7127699, 0, 0 ], [ 0, 0.7127699, 0 ], [ 0, 0, 0.7127699 ] ]
-17.445178
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.00013
4.316203
pbe
true
b985e25490a8a663bf2f192b96a78ee1_216_Li1Ac1Pm1Co1
[ "Br", "Cr", "K" ]
4
A2BC
BrCrK2
K2 Cr1 Br1
3
[ 1, 1, 1 ]
3
[ [ 5.96812989, 0, 0 ], [ 2.98406495, 5.1685521, 0 ], [ 2.98406495, 1.7228507, 4.87295765 ] ]
agm004356715
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[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}]
[ "Br", "Cr", "K", "K" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.5 ]
[ [ 1.4054309, 0, 0 ], [ 0, 1.4054309, 0 ], [ 0, 0, 1.4054309 ] ]
-12.853175
[ 0.012, 4.247, 0.015, 0.001 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
5.075976
1.1695
pbe
true
0ca4439e533a3b8f09143e0edb072ca2_216_K2Cr1Br1
[ "Cd", "Pm", "Pt" ]
4
A2BC
CdPm2Pt
Pm2 Cd1 Pt1
3
[ 1, 1, 1 ]
3
[ [ 4.22170369, 0, 0 ], [ 2.11085184, 3.65610264, 0 ], [ 2.11085184, 1.21870088, 7.70421229 ] ]
agm005105408
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[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
[ "Pm", "Pm", "Cd", "Pt" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 2.6530418, 0, 0 ], [ 0, 2.6530418, 0 ], [ 0, 0, 2.8055012 ] ]
-18.934731
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.00474438 ], [ 0, 0, -0.00502181 ], [ 0, 0, 0.00041611 ], [ 0, 0, -0.00013867 ] ]
0.000008
3.805728
pbe
true
5c54b0960b9ed0fc3494d41a5ef2bea9_160_Pm2Cd1Pt1
[ "B", "Ca", "Hf", "Tl" ]
5
A2BCD
BCa2HfTl
Ca2 Hf1 Tl1 B1
4
[ 1, 1, 1 ]
3
[ [ 5.2419356, 0, 0 ], [ 0, 4.60030056, 0 ], [ 0, 0, 5.2419356 ] ]
agm001476221
[ [ 2.6209678, 2.30015028, 2.6209678 ], [ 0, 0, 0 ], [ 0, 2.30015028, 0 ], [ 0, 0, 2.6209678 ], [ 2.6209678, 0, 0 ] ]
[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]
[ "Tl", "B", "Hf", "Ca", "Ca" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.2, 0.2 ]
[ [ 2.6396875, 0, 0 ], [ 0, -4.351464, 0 ], [ 0, 0, 2.6396875 ] ]
-22.550522
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
3.810446
pbe
true
4b709bedbc1e3cfb0508fdeec715c2c2_123_Ca2Hf1Tl1B1
[ "C", "Pa", "Ru", "Sm" ]
16
A4B2CD
C4Pa2RuSm
Sm2 Pa4 Ru2 C8
4
[ 1, 1, 1 ]
3
[ [ 3.58688756, 0, 0 ], [ -1.79344378, 5.92969365, 0 ], [ 0, 0, 11.92877579 ] ]
agm004776243
[ [ 2.085987141903871e-17, 1.344969200095191, 8.946581842499999 ], [ 1.79344378, 4.584724449904809, 2.9821939475 ], [ 2.7087776060966463e-17, 4.359067823364345, 6.492222982766373 ], [ 1.79344378, 1.5706258266356552, 0.5278350877663731 ], [ 1.79344378, 1.5706258266356552, 5.436552807233626 ], [ 2.7087776060966463e-17, 4.359067823364345, 11.400940702233626 ], [ 1.7934437620655623, 4.147929518053477, 8.946581842499999 ], [ 1.793443780277618e-8, 1.7817641319465225, 2.9821939475 ], [ 1.6120036102876156e-17, 3.121360495922385, 1.489263401623319 ], [ 1.79344378, 2.808333154077615, 7.4536512966233195 ], [ 1.79344378, 2.808333154077615, 10.43951238837668 ], [ 1.6120036102876156e-17, 3.121360495922385, 4.47512449337668 ], [ 0, 0, 5.964387895 ], [ 0, 0, 0 ], [ 9.342371976568984e-17, 5.122927875916647, 8.946581842499999 ], [ 1.79344378, 0.806765774083353, 2.9821939475 ] ]
[{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}]
[ "Sm", "Sm", "Pa", "Pa", "Pa", "Pa", "Ru", "Ru", "C", "C", "C", "C", "C", "C", "C", "C" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.125, 0.125 ]
[ [ 0.03456013, 0, 0 ], [ 0, -0.03809998, 0 ], [ 0, 0, 0.25230786 ] ]
-142.005397
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.00204232, 0 ], [ 0, 0.00204232, 0 ], [ 0, 0.00009871, 0.00112709 ], [ 0, -0.00009871, 0.00112709 ], [ 0, -0.00009871, -0.00112709 ], [ 0, 0.00009871, -0.00112709 ], [ 0, 0.00187469, 0 ], [ 0, -0.00187469, 0 ], [ 0, 0.00245981, 0.00158103 ], [ 0, -0.00245981, 0.00158103 ], [ 0, -0.00245981, -0.00158103 ], [ 0, 0.00245981, -0.00158103 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00295487, 0 ], [ 0, 0.00295487, 0 ] ]
-0.000006
10.38222
pbe
true
a00ef29130def505cecb73cf3710f621_63_Sm2Pa4Ru2C8
[ "Cl", "Fe", "Mg" ]
4
A2BC
Cl2FeMg
Mg1 Fe1 Cl2
3
[ 1, 1, 1 ]
3
[ [ 3.11635524, 0, 0 ], [ 0, 3.11603333, 0 ], [ 0, 0, 8.96881935 ] ]
agm003861846
[ [ 0, 0, 0.724928322270447 ], [ 0, 0, 3.759481352729553 ], [ 1.55817762, 1.558016665, 2.2422048375 ], [ 1.55817762, 1.558016665, 6.7266145125 ] ]
[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
[ "Cl", "Cl", "Fe", "Mg" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 1.802749, 0, 0 ], [ 0, 1.9035585, 0 ], [ 0, 0, 2.1569135 ] ]
-14.531081
[ 0.122, 0.122, 3.311, 0.003 ]
[ [ 0, 0, -0.00219924 ], [ 0, 0, 0.00219924 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
3.666658
1.280818
pbe
true
b6294d0d5c7c26ddfa11c6e6da5d7d75_123_Mg1Fe1Cl2
[ "Co", "Li", "Pu", "Sn" ]
4
ABCD
CoLiPuSn
Li1 Pu1 Co1 Sn1
4
[ 1, 1, 1 ]
3
[ [ 4.65351131, 0, 0 ], [ 2.32675565, 4.03005901, 0 ], [ 2.32675565, 1.343353, 3.79957607 ] ]
agm001335699
[ [ 4.653511305, 2.6867060050000005, 1.899788035 ], [ 0, 0, 0 ], [ 2.3267556525, 1.3433530025000002, 0.9498940175 ], [ 6.9802669575000005, 4.0300590075, 2.8496820525 ] ]
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]
[ "Li", "Co", "Sn", "Pu" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.25, 0.25 ]
[ [ 3.9293432, 0, 0 ], [ 0, 3.9293432, 0 ], [ 0, 0, 3.9293432 ] ]
-28.148143
[ 0.047, -1.134, -0.103, 5.103 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
4.104944
9.516807
pbe
true
e41bf99e95852e50dbc9ea9239a4c42f_216_Li1Pu1Co1Sn1
[ "Dy", "N", "Tm" ]
4
A2BC
DyN2Tm
Dy1 Tm1 N2
3
[ 1, 1, 1 ]
3
[ [ 3.37836136, 0, 0 ], [ 1.68918068, 2.92574676, 0 ], [ 1.68918068, 0.97524892, 5.85019089 ] ]
agm005127073
[ [ 3.3783613431081934, 1.9504978302475109, 2.9727462443315016 ], [ 5.06754035081932, 2.92574578475108, 5.8277079628887325 ], [ 1.6891806631081931, 0.9752489102475107, 4.423921956266157 ], [ 1.6891806968918068, 0.9752489297524892, 1.4010951528208107 ] ]
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
[ "Dy", "Tm", "N", "N" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 0.5567041, 0, 0 ], [ 0, 0.5567041, 0 ], [ 0, 0, 0.7819541 ] ]
-31.82476
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.00449434 ], [ 0, 0, -0.0043846 ], [ 0, 0, 0.00121202 ], [ 0, 0, -0.00132175 ] ]
0.000001
0.030292
pbe
true
127db7aa30154a839b04977226a2bad0_160_Dy1Tm1N2
[ "Dy", "Ge", "Ru", "Si" ]
20
A5B2C2D
Dy2GeRu5Si2
Dy4 Si4 Ge2 Ru10
4
[ 1, 1, 1 ]
3
[ [ 3.20601605, 0, 0 ], [ 0, 9.9829311, 0 ], [ 0, 0, 9.9829311 ] ]
agm005129511
[ [ 0, 6.7224186517514966, 1.730953101751497 ], [ 0, 3.260512448248503, 8.251977998248503 ], [ 0, 1.730953101751497, 3.260512448248503 ], [ 0, 8.251977998248503, 6.7224186517514966 ], [ 0, 1.271554784877879, 6.263020334877878 ], [ 0, 8.711376315122122, 3.719910765122121 ], [ 0, 6.263020334877878, 8.711376315122122 ], [ 0, 3.719910765122121, 1.271554784877879 ], [ 0, 0, 0 ], [ 0, 4.99146555, 4.99146555 ], [ 1.603008025, 2.05049404794, 0.659613387453132 ], [ 1.603008025, 7.93243705206, 9.323317712546867 ], [ 1.603008025, 0.659613387453132, 7.93243705206 ], [ 1.603008025, 7.04195959794, 4.331852162546868 ], [ 1.603008025, 9.323317712546867, 2.05049404794 ], [ 1.603008025, 2.9409715020599996, 5.651078937453132 ], [ 1.603008025, 5.651078937453132, 7.04195959794 ], [ 1.603008025, 4.331852162546868, 2.9409715020599996 ], [ 1.603008025, 4.99146555, 0 ], [ 1.603008025, 0, 4.99146555 ] ]
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Dy", "Dy", "Dy", "Dy", "Si", "Si", "Si", "Si", "Ge", "Ge", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru" ]
2023-11-16 06:57:59
[ 0.2, 0.1, 0.5, 0.2 ]
[ [ 2.902854, 0, 0 ], [ 0, 2.7974825, 0 ], [ 0, 0, 2.7974825 ] ]
-155.073097
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0.00164255, 0.00164255 ], [ 0, -0.00164255, -0.00164255 ], [ 0, 0.00164255, -0.00164255 ], [ 0, -0.00164255, 0.00164255 ], [ 0, -0.00182284, -0.00182284 ], [ 0, 0.00182284, 0.00182284 ], [ 0, -0.00182284, 0.00182284 ], [ 0, 0.00182284, -0.00182284 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00496258, 0.00111393 ], [ 0, -0.00496258, -0.00111393 ], [ 0, 0.00111393, -0.00496258 ], [ 0, 0.00496258, -0.00111393 ], [ 0, -0.00111393, 0.00496258 ], [ 0, -0.00496258, 0.00111393 ], [ 0, 0.00111393, 0.00496258 ], [ 0, -0.00111393, -0.00496258 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.00001
8.779719
pbe
true
16b6a8970d9d53c0e1b76b7c5a275ed3_127_Dy4Si4Ge2Ru10
[ "Ga", "Pd", "Pr", "Ru" ]
20
A5B2C2D
Ga5PdPr2Ru2
Pr4 Ga10 Pd2 Ru4
4
[ 1, 1, 1 ]
3
[ [ 3.24336183, 0, 0 ], [ 0, 10.71874821, 0 ], [ 0, 0, 10.71874821 ] ]
agm005134487
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[{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
[ "Pr", "Pr", "Pr", "Pr", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Pd", "Pd", "Ru", "Ru", "Ru", "Ru" ]
2023-11-16 06:57:59
[ 0.5, 0.1, 0.2, 0.2 ]
[ [ 4.0474234, 0, 0 ], [ 0, 3.7439604, 0 ], [ 0, 0, 3.7439604 ] ]
-105.025224
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.00197326, -0.00197326 ], [ 0, 0.00197326, 0.00197326 ], [ 0, -0.00197326, 0.00197326 ], [ 0, 0.00197326, -0.00197326 ], [ 0, -0.00788776, -0.00376376 ], [ 0, 0.00788776, 0.00376376 ], [ 0, -0.00376376, 0.00788776 ], [ 0, -0.00788776, 0.00376376 ], [ 0, 0.00376376, -0.00788776 ], [ 0, 0.00788776, -0.00376376 ], [ 0, -0.00376376, -0.00788776 ], [ 0, 0.00376376, 0.00788776 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00169161, 0.00169161 ], [ 0, -0.00169161, -0.00169161 ], [ 0, 0.00169161, -0.00169161 ], [ 0, -0.00169161, 0.00169161 ] ]
-0.000036
12.799509
pbe
true
ed9f3b65dc4419b03b0592ffa79857c3_127_Pr4Ga10Pd2Ru4
[ "Hg", "K", "Sb", "Te" ]
16
A4B2CD
HgKSb2Te4
K2 Hg2 Sb4 Te8
4
[ 1, 1, 1 ]
3
[ [ 4.56322723, 0, 0 ], [ -2.28161361, 7.26329608, 0 ], [ 0, 0, 16.80861462 ] ]
agm004780184
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2023-11-16 06:57:59
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0cb02b8974a5e065a1096b08fed95d77_63_K2Hg2Sb4Te8
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4
ABCD
IrLiNdNi
Li1 Nd1 Ni1 Ir1
4
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3
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agm001356757
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[ "Ni", "Ir", "Nd", "Li" ]
2023-11-16 06:57:59
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09ec1360046a13b52dfa4255f0bf26e2_216_Li1Nd1Ni1Ir1
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A6B2CD
Na2O6PuTm
Na2 Tm1 Pu1 O6
4
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3
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agm004951849
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[ "Na", "Na", "Tm", "Pu", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
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0.999999
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95000820120cea5c3657cc1620313614_146_Na2Tm1Pu1O6
[ "Fe", "Hf", "Y" ]
10
A2B2C
FeHf2Y2
Y4 Hf4 Fe2
3
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3
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agm002977426
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[ "Y", "Y", "Y", "Y", "Hf", "Hf", "Hf", "Hf", "Fe", "Fe" ]
2023-11-16 06:57:59
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0
5.552501
pbe
true
0e77d498a7ed6b2adfd5b90855e04fc8_127_Y4Hf4Fe2
[ "Mg", "Pr", "Pt", "Sn" ]
10
A4B3C2D
MgPr2Pt4Sn3
Pr2 Mg1 Sn3 Pt4
4
[ 1, 1, 1 ]
3
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agm004516433
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[ "Pr", "Pr", "Mg", "Sn", "Sn", "Sn", "Pt", "Pt", "Pt", "Pt" ]
2023-11-16 06:57:59
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5.158799
pbe
true
a1710ca13e8235d86af199a23c85aece_115_Pr2Mg1Sn3Pt4
[ "Ga", "Sn", "Tb" ]
7
A3B2C2
Ga2Sn3Tb2
Tb2 Ga2 Sn3
3
[ 1, 1, 1 ]
3
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agm003308459
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[ "Tb", "Tb", "Ga", "Ga", "Sn", "Sn", "Sn" ]
2023-11-16 06:57:59
[ 0.2857142857142857, 0.42857142857142855, 0.2857142857142857 ]
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2.716136
pbe
true
03a3a8c9d866700c44e4946ddfeae12b_12_Tb2Ga2Sn3
[ "Hg", "Nd", "Pm" ]
14
A5BC
HgNd5Pm
Pm2 Nd10 Hg2
3
[ 1, 1, 1 ]
3
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agm003761236
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[ "Pm", "Pm", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Hg", "Hg" ]
2023-11-16 06:57:59
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20.152128
pbe
true
287d78a086d3dcb7cc1693e24d73a975_15_Pm2Nd10Hg2
[ "Cu", "Sc" ]
14
A5B2
Cu2Sc5
Sc10 Cu4
2
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3
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agm005531291
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[ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Cu", "Cu", "Cu", "Cu" ]
2023-11-16 06:57:59
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14.061946
pbe
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8f750941859bdeabb34644924d594371_72_Sc10Cu4
[ "Pb", "Te" ]
12
AB
PbTe
Te6 Pb6
2
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3
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agm1000018629
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[ "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Te", "Te", "Te", "Te", "Te", "Te" ]
2023-11-16 06:57:59
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0
3.804329
pbe
true
c643ce21b6a725696d589dd95ad5145f_4_Te6Pb6
[ "Ac", "As", "Rh" ]
8
A2BC
Ac2AsRh
Ac4 As2 Rh2
3
[ 1, 1, 1 ]
3
[ [ 4.51352427, 0, 0 ], [ 0, 4.25769625, -0.75620796 ], [ 0, 0.0195574, 12.47431733 ] ]
agm005758361
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[ "Ac", "Ac", "Ac", "Ac", "As", "As", "Rh", "Rh" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 2.2428365, 0, 0 ], [ 0, 2.1199267, 0.0254538 ], [ 0, 0.0254538, 2.2587178 ] ]
-48.30985
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0
3.089294
pbe
true
658adf110907845e95250f25e78fee72_63_Ac4As2Rh2
[ "Ho", "Pm", "Sn" ]
16
A3B3C2
Ho2Pm3Sn3
Pm6 Ho4 Sn6
3
[ 1, 1, 1 ]
3
[ [ 6.6411578, 0, 0 ], [ 0, 9.11670556, 0 ], [ 0, -4.55835278, 7.89529862 ] ]
agm003327004
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[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]
[ "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Ho", "Ho", "Ho", "Ho", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn" ]
2023-11-16 06:57:59
[ 0.25, 0.375, 0.375 ]
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-82.368987
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0.000013
15.692406
pbe
true
cc472cadd3aff333328a713884f9d5cf_193_Pm6Ho4Sn6
[ "In", "O", "Re" ]
4
A2BC
In2ORe
In2 Re1 O1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.28026837, 3.28026837 ], [ 3.28026837, 0, 3.28026837 ], [ 3.28026837, 3.28026837, 0 ] ]
agm002717647
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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}]
[ "Re", "O", "In", "In" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 0.1428238, 0, 0 ], [ 0, 0.1428238, 0 ], [ 0, 0, 0.1428238 ] ]
-19.855558
[ 1.504, 0.363, -0.024, -0.024 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
2.136925
2.744564
pbe
true
5d27386f9629cb204bf27e5625a5e422_225_In2Re1O1
[ "Ir", "Nb", "Sb" ]
4
A2BC
Ir2NbSb
Nb1 Sb1 Ir2
3
[ 1, 1, 1 ]
3
[ [ 4.62135494, -0.00009272, -0.00002617 ], [ 2.31059717, 4.00230673, -0.00023358 ], [ 2.31062933, 1.33376985, 3.77354304 ] ]
agm002294521
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[{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}]
[ "Sb", "Nb", "Ir", "Ir" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 4.7585196, -0.08921846, 0.11843751 ], [ -0.08921863, 4.8041835, -0.03495098 ], [ 0.11843779, -0.03495084, 4.848469 ] ]
-31.525578
[ 0, -0.001, 0, 0 ]
[ [ 0.0000581, -0.00004468, -0.00000368 ], [ -0.00003268, 0.00002719, -0.0000204 ], [ 0.00096206, 0.00153592, 0.00132141 ], [ -0.00098748, -0.00151843, -0.00129732 ] ]
-0.000072
5.800772
pbe
true
4f3f1e58c9586fef49d3c4562553e0f3_225_Nb1Sb1Ir2
[ "K", "Mo", "Pt" ]
3
ABC
KMoPt
K1 Mo1 Pt1
3
[ 1, 1, 1 ]
3
[ [ 5.05379724, 0, 0 ], [ -2.52689862, 4.37671679, 0 ], [ 0, 0, 2.67125726 ] ]
agm004428446
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[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
[ "K", "Mo", "Pt" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
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-14.8636
[ 0, 0, 0 ]
[ [ 0, 0, 0.00328056 ], [ 0, 0, 0.00037846 ], [ 0, 0, -0.00365902 ] ]
-0.000025
3.296726
pbe
true
b11325a64b14aa0ab374f72e5b1516ad_187_K1Mo1Pt1
[ "La", "N", "Np" ]
5
A3BC
LaN3Np
La1 Np1 N3
3
[ 1, 1, 1 ]
3
[ [ 4.23949829, 0, 0 ], [ 0, 4.23949829, 0 ], [ 0, 0, 4.23949829 ] ]
agm001164479
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[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
[ "Np", "N", "N", "N", "La" ]
2023-11-16 06:57:59
[ 0.2, 0.6, 0.2 ]
[ [ 0.5100802, 0, 0 ], [ 0, 0.5100802, 0 ], [ 0, 0, 0.5100802 ] ]
-48.65307
[ 1.103, -0.052, -0.052, -0.052, 0.03 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
1.000352
2.735815
pbe
true
543a74a38c78aab0fc91a209b4dda8b1_221_La1Np1N3
[ "As", "Ru", "Sr" ]
12
ABC
AsRuSr
Sr4 As4 Ru4
3
[ 1, 1, 1 ]
3
[ [ 6.59587194, 0, 0 ], [ 0, 6.59587194, 0 ], [ 0, 0, 6.59587194 ] ]
agm002199023
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[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
[ "Ru", "Ru", "Ru", "Ru", "As", "As", "As", "As", "Sr", "Sr", "Sr", "Sr" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 2.9458756, 0, 0 ], [ 0, 2.9458756, 0 ], [ 0, 0, 2.9458756 ] ]
-68.294076
[ 0, 0, -0.003, 0.002, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00466264, 0.00466264, -0.00466264 ], [ -0.00466264, -0.00466264, 0.00466264 ], [ 0.00466264, 0.00466264, 0.00466264 ], [ 0.00466264, -0.00466264, -0.00466264 ], [ 0.00094307, -0.00094307, 0.00094307 ], [ 0.00094307, 0.00094307, -0.00094307 ], [ -0.00094307, 0.00094307, 0.00094307 ], [ -0.00094307, -0.00094307, -0.00094307 ], [ 0.00123016, -0.00123016, -0.00123016 ], [ -0.00123016, -0.00123016, 0.00123016 ], [ 0.00123016, 0.00123016, 0.00123016 ], [ -0.00123016, 0.00123016, -0.00123016 ] ]
-0
14.45445
pbe
true
4e8050bfa26794e41204d9bb6fb4647c_198_Sr4As4Ru4
[ "Mg", "S", "Se" ]
4
A2BC
Mg2SSe
Mg2 Se1 S1
3
[ 1, 1, 1 ]
3
[ [ 3.79622282, 0, 0 ], [ 1.89811141, 3.2876254, 0 ], [ 1.89811141, 1.09587513, 6.20082022 ] ]
agm001942750
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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
[ "S", "Mg", "Mg", "Se" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 0.66015005, 0, 0 ], [ 0, 0.66015005, 0 ], [ 0, 0, 0.99080724 ] ]
-16.100525
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0.00050079 ], [ 0, 0, -0.00050079 ], [ 0, 0, 0 ] ]
-0
0
pbe
true
5b90ccbcece49f59a73a2be15b10e9a9_166_Mg2Se1S1
[ "Nd", "Pt", "Sc" ]
10
A2B2C
Nd2Pt2Sc
Nd4 Sc2 Pt4
3
[ 1, 1, 1 ]
3
[ [ 5.99866029, 0, 0 ], [ 0, 7.94009483, 0 ], [ -2.99933014, -3.97004742, 5.51270117 ] ]
agm003405795
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[{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
[ "Nd", "Nd", "Nd", "Nd", "Sc", "Sc", "Pt", "Pt", "Pt", "Pt" ]
2023-11-16 06:57:59
[ 0.4, 0.4, 0.2 ]
[ [ 2.1580012, 0, 0 ], [ 0, 2.2692783, 0 ], [ 0, 0, 2.3716443 ] ]
-65.047595
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[ [ 0, 0.00028562, 0.00068486 ], [ 0, -0.00028562, -0.00068486 ], [ 0, 0.00028562, -0.00068486 ], [ 0, -0.00028562, 0.00068486 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00011301, -0.00552166 ], [ 0, 0.00011301, 0.00552166 ], [ 0, -0.00011301, 0.00552166 ], [ 0, 0.00011301, -0.00552166 ] ]
0
6.795718
pbe
true
8906cb72a927e549de33da9e86281da2_72_Nd4Sc2Pt4
[ "Ba", "Li", "Sn" ]
9
A6B2C
BaLi6Sn2
Ba1 Li6 Sn2
3
[ 1, 1, 1 ]
3
[ [ 4.95950174, 0, 0 ], [ 0, 4.95950174, 0 ], [ 0, 0, 8.88471642 ] ]
agm003483749
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[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}]
[ "Ba", "Li", "Li", "Li", "Li", "Li", "Li", "Sn", "Sn" ]
2023-11-16 06:57:59
[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]
[ [ 1.1561236, 0, 0 ], [ 0, 1.1561236, 0 ], [ 0, 0, 1.4290773 ] ]
-24.063062
[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, -0.00064337 ], [ 0, 0, -0.00064337 ], [ 0, 0, 0.00064337 ], [ 0, 0, 0.00064337 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00496957 ], [ 0, 0, -0.00496957 ] ]
0.000255
3.300864
pbe
true
a514f251c829253fb702109e30b17201_123_Ba1Li6Sn2
[ "Ca", "Na", "O", "P", "S", "Zn" ]
120
A12B3C2DEF
CaNa3O12PS2Zn
Ca6 Na18 O72 P6 S12 Zn6
6
[ 1, 1, 1 ]
3
[ [ 9.19952449, 0.006773, 0.01015112 ], [ -4.59387481, 7.96486114, 0.03756563 ], [ 0.02723774, 0.12678181, 22.64794697 ] ]
mp-2714561
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2022-06-29 21:21:27
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true
ac25be97a781a7bcf3a6500535704d65_1_Na18Ca6Zn6P6S12O72
[ "Ag", "Cd", "Ni" ]
10
A2B2C
AgCd2Ni2
Cd4 Ni4 Ag2
3
[ 1, 1, 1 ]
3
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agm003003339
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[ "Ni", "Ni", "Ni", "Ni", "Ag", "Ag", "Cd", "Cd", "Cd", "Cd" ]
2023-11-16 06:57:59
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46b23b54f63d91bd4afaa7927a22b78c_127_Cd4Ni4Ag2
[ "Br", "Ru", "Tc" ]
3
ABC
BrRuTc
Tc1 Ru1 Br1
3
[ 1, 1, 1 ]
3
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agm003896965
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[ "Ru", "Tc", "Br" ]
2023-11-16 06:57:59
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0.000101
2.371831
pbe
true
01fab81b430c4c26837ae45ce6eb180e_107_Tc1Ru1Br1
[ "Cd", "Pd", "Sc" ]
19
A12B6C
Cd6Pd12Sc
Sc1 Cd6 Pd12
3
[ 1, 1, 1 ]
3
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agm003689193
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2023-11-16 06:57:59
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11.719391
pbe
true
b0bbf171d6ab757cf236816c3cfa7613_166_Sc1Cd6Pd12
[ "Ca", "Mo", "Y" ]
4
A2BC
Ca2MoY
Ca2 Y1 Mo1
3
[ 1, 1, 1 ]
3
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agm003832659
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[ "Y", "Mo", "Ca", "Ca" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
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3.144771
3.957913
pbe
true
e29cb01e7a0370272a7f23cb47f27f6d_123_Ca2Y1Mo1
[ "Cd", "Li", "Rh" ]
6
A3B2C
Cd3LiRh2
Li1 Cd3 Rh2
3
[ 1, 1, 1 ]
3
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agm005820503
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[ "Li", "Cd", "Cd", "Cd", "Rh", "Rh" ]
2023-11-16 06:57:59
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0
2.129347
pbe
true
3506b328be101e3b486a1c8974d53408_65_Li1Cd3Rh2
[ "Cl", "Hg", "Mo" ]
4
A2BC
ClHg2Mo
Hg2 Mo1 Cl1
3
[ 1, 1, 1 ]
3
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agm003925059
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[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}]
[ "Cl", "Hg", "Hg", "Mo" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
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0.000032
3.192964
pbe
true
4dcb72a2cf817cf90886e521f09e0f49_65_Hg2Mo1Cl1
[ "Cu", "K", "Te" ]
10
A2B2C
Cu2K2Te
K4 Cu4 Te2
3
[ 1, 1, 1 ]
3
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agm002984867
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[ "K", "K", "K", "K", "Te", "Te", "Cu", "Cu", "Cu", "Cu" ]
2023-11-16 06:57:59
[ 0.4, 0.4, 0.2 ]
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0
0.087127
pbe
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0c28471a9ec0b55b640687aca62519b9_127_K4Cu4Te2
[ "Li", "Mn", "O" ]
16
A8B5C3
Li5Mn3O8
Li5 Mn3 O8
3
[ 1, 1, 1 ]
3
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mp-1174492
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[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Li", "Li", "Li", "Li", "Li", "Mn", "Mn", "Mn", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-01-11 04:27:57
[ 0.3125, 0.1875, 0.5 ]
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9.889
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pbe
true
a230f1bae797a3a9c0eb49924df3702b_166_Li5Mn3O8
[ "Ag", "Sm", "Tl" ]
11
A8B2C
Ag2Sm8Tl
Sm8 Tl1 Ag2
3
[ 1, 1, 1 ]
3
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[ "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Tl", "Ag", "Ag" ]
2023-11-16 06:57:59
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12.091422
pbe
true
31fb962900467e9d03badb4df2ade2f0_12_Sm8Tl1Ag2
[ "F", "Rb", "S" ]
4
A2BC
F2RbS
Rb1 S1 F2
3
[ 1, 1, 1 ]
3
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agm002763399
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[ "S", "Rb", "F", "F" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
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1.000001
1.554199
pbe
true
a3a68984b162fe2732f998ea599bd919_166_Rb1S1F2
[ "Hf", "K", "Se" ]
5
A2B2C
Hf2KSe2
K1 Hf2 Se2
3
[ 1, 1, 1 ]
3
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agm002927937
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[ "K", "Hf", "Hf", "Se", "Se" ]
2023-11-16 06:57:59
[ 0.4, 0.2, 0.4 ]
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0
4.682314
pbe
true
c594443668d817db969a017ca8c1e42c_139_K1Hf2Se2
[ "As", "Sm", "Zn" ]
10
A2B2C
As2SmZn2
Sm2 Zn4 As4
3
[ 1, 1, 1 ]
3
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agm002325965
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2023-11-16 06:57:59
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9cf0436ffa05c4d264cff8b8a9b4272a_129_Sm2Zn4As4
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8
A6BC
Hg6InRb
Rb1 In1 Hg6
3
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3
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agm003771231
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[ "Rb", "In", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg" ]
2023-11-16 06:57:59
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c721647b915f9b8367fa771299ee1773_123_Rb1In1Hg6
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10
A5B4C
HoLi5S4
Li5 Ho1 S4
3
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3
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agm006124111
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2023-11-16 06:57:59
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0
pbe
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b36fd6beb13e9c7499521ef43dc61d80_71_Li5Ho1S4
[ "Ho", "Sm", "Tb" ]
10
A5B4C
HoSm5Tb4
Tb4 Sm5 Ho1
3
[ 1, 1, 1 ]
3
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agm003651999
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2023-11-16 06:57:59
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0.000264
14.263264
pbe
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1c325a961831305e3a06a07a497b48b3_107_Tb4Sm5Ho1
[ "Ir", "Mo", "Nb" ]
10
A2B2C
Ir2MoNb2
Nb4 Mo2 Ir4
3
[ 1, 1, 1 ]
3
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agm003002850
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[ "Mo", "Mo", "Ir", "Ir", "Ir", "Ir", "Nb", "Nb", "Nb", "Nb" ]
2023-11-16 06:57:59
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0
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pbe
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78c28fd439511c7b341ccc6a7f7ac2aa_127_Nb4Mo2Ir4
[ "Li", "Pb", "Sc" ]
6
A4BC
Li4PbSc
Li4 Sc1 Pb1
3
[ 1, 1, 1 ]
3
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agm005452494
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[ "Li", "Li", "Li", "Li", "Sc", "Pb" ]
2023-11-16 06:57:59
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0.577855
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pbe
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8c062f0ce04652bd2762a194c3495454_216_Li4Sc1Pb1
[ "Mg", "Pb", "Pu" ]
20
A15B4C
Mg15Pb4Pu
Pu1 Mg15 Pb4
3
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3
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agm006041124
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[ "Pu", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Pb", "Pb", "Pb", "Pb" ]
2023-11-16 06:57:59
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6.03861
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pbe
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daead0f6a7bddca8e0525ca46587509f_123_Pu1Mg15Pb4
[ "Mg", "Tb", "Tm" ]
20
A15B4C
MgTb4Tm15
Tb4 Tm15 Mg1
3
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3
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agm006041439
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2023-11-16 06:57:59
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90932e1d26954f4e4cfe32f4c14876a4_123_Tb4Tm15Mg1
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12
ABC
DyGeH
Dy4 Ge4 H4
3
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3
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2023-11-16 06:57:59
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pbe
true
55f4275120b09014f5dc6ffe8354ef10_84_Dy4Ge4H4
[ "Hg", "Sb", "Zn" ]
4
A2BC
HgSb2Zn
Zn1 Hg1 Sb2
3
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3
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agm003910531
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[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Hg", "Sb", "Sb", "Zn" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 8.021562, 0, 0 ], [ 0, -1.1827649, 0 ], [ 0, 0, 1.9335909 ] ]
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[ [ 0, 0, 0 ], [ 0, 0, 0.02894824 ], [ 0, 0, -0.02894824 ], [ 0, 0, 0 ] ]
0
1.376976
pbe
true
006b43530f8bb15627be4fe881587deb_47_Zn1Hg1Sb2
[ "Ba", "Dy", "Tc" ]
5
A3BC
BaDy3Tc
Ba1 Dy3 Tc1
3
[ 1, 1, 1 ]
3
[ [ 5.54092433, 0, 0 ], [ 0, 5.54092433, 0 ], [ 0, 0, 5.54092433 ] ]
agm001110615
[ [ 0, 0, 0 ], [ 2.770462165, 2.770462165, 2.770462165 ], [ 0, 2.770462165, 0 ], [ 0, 0, 2.770462165 ], [ 2.770462165, 0, 0 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}]
[ "Tc", "Ba", "Dy", "Dy", "Dy" ]
2023-11-16 06:57:59
[ 0.2, 0.6, 0.2 ]
[ [ 0.9335417, 0, 0 ], [ 0, 0.9335417, 0 ], [ 0, 0, 0.9335417 ] ]
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-0.000015
4.34856
pbe
true
963816e4e2c222470bb62e83785e9f8f_221_Ba1Dy3Tc1
[ "Cd", "Pa" ]
4
A3B
CdPa3
Pa3 Cd1
2
[ 1, 1, 1 ]
3
[ [ 4.60978002, 0, 0 ], [ 0, 4.60978002, 0 ], [ -2.30489001, -2.30489001, 4.61675975 ] ]
agm001280634
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[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}]
[ "Pa", "Pa", "Pa", "Cd" ]
2023-11-16 06:57:59
[ 0.25, 0.75 ]
[ [ 1.8776729, 0, 0 ], [ 0, 1.8776729, 0 ], [ 0, 0, 2.420552 ] ]
-28.698183
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000026
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pbe
true
f287c32503d62b4edbc912d6fb7e12d7_139_Pa3Cd1
[ "O", "Pd", "Rb" ]
4
A2BC
O2PdRb
Rb1 Pd1 O2
3
[ 1, 1, 1 ]
3
[ [ 2.01977052, 0, 7.32724061 ], [ -1.00988526, 1.74917258, 7.32724061 ], [ -1.00988526, -1.74917258, 7.32724061 ] ]
agm002776207
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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]
[ "O", "O", "Rb", "Pd" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
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2.135955
1.004193
pbe
true
2fc10e30db9074210a3ffc3dd199c2a6_166_Rb1Pd1O2
[ "Os", "Ta", "W" ]
4
A2BC
OsTaW2
Ta1 Os1 W2
3
[ 1, 1, 1 ]
3
[ [ 9.72015122, 0.00691221, 0.00404811 ], [ 9.31200625, 2.78710013, 0.00404811 ], [ 9.31200625, 1.36704734, 2.42881145 ] ]
agm003854360
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[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}]
[ "Os", "Ta", "W", "W" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.5 ]
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pbe
true
f1a170ab5e72b6edc93b6dc11a18f484_166_Ta1Os1W2
[ "Rb", "Se", "Zn" ]
5
A2B2C
Rb2Se2Zn
Rb2 Zn1 Se2
3
[ 1, 1, 1 ]
3
[ [ 4.93624083, 0.16718199, 0 ], [ -0.16631531, 4.94060007, 0 ], [ 0, 0, 20.03060765 ] ]
agm2000061418
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[ "Rb", "Rb", "Zn", "Se", "Se" ]
2023-11-16 06:57:59
[ 0.4, 0.4, 0.2 ]
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0.000001
0
pbe
true
a4d0de8a9e3bfe2fbb03404c43f6b3b2_123_Rb2Zn1Se2
[ "Be", "Mo" ]
4
A3B
BeMo3
Be1 Mo3
2
[ 1, 1, 1 ]
3
[ [ 9.11101302, 0.00690694, 0.00405043 ], [ 8.69321053, 2.7273974, 0.00405043 ], [ 8.69321053, 1.33506992, 2.37829798 ] ]
agm003881006
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[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}]
[ "Be", "Mo", "Mo", "Mo" ]
2023-11-16 06:57:59
[ 0.25, 0.75 ]
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pbe
true
43ae45f0183c5b37731d166b5656110b_166_Be1Mo3
[ "Cd", "P", "S", "Zn" ]
5
A2BCD
CdPS2Zn
Zn1 Cd1 P1 S2
4
[ 1, 1, 1 ]
3
[ [ 5.00204926, 0, 0 ], [ 0, 5.00204926, 0 ], [ 0, 0, 5.03376164 ] ]
agm001778745
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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "P", "Zn", "S", "S", "Cd" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.4, 0.2 ]
[ [ 1.8744599, 0, 0 ], [ 0, 1.8744599, 0 ], [ 0, 0, 2.0123243 ] ]
-10.945437
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1.456582
5.014799
pbe
true
8c853618e3349866d402c105870f7d01_123_Zn1Cd1P1S2
[ "Sc", "Tb" ]
7
A4B3
Sc4Tb3
Tb3 Sc4
2
[ 1, 1, 1 ]
3
[ [ 4.59126212, 6.4e-7, -1.52464872 ], [ -0.41202766, 7.49334403, -1.24076695 ], [ -0.62926071, 0.11732811, 5.780364 ] ]
agm005533748
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[{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
[ "Tb", "Tb", "Tb", "Sc", "Sc", "Sc", "Sc" ]
2023-11-16 06:57:59
[ 0.5714285714285714, 0.42857142857142855 ]
[ [ 1.9903944, -0.00806623, 0.05384619 ], [ -0.00806622, 1.9515173, -0.02429208 ], [ 0.05384619, -0.0242921, 2.1346648 ] ]
-38.837286
[ 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ -0.00028041, 0.00084408, -0.00084443 ], [ 0.00028041, -0.00084408, 0.00084443 ], [ -0.00074606, -0.00105495, -0.00224666 ], [ 0.00074606, 0.00105495, 0.00224666 ], [ 0.00094014, -0.00009192, 0.00283109 ], [ -0.00094014, 0.00009192, -0.00283109 ] ]
0.000001
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pbe
true
7173e0424d6e50050f599f547bb69d56_12_Tb3Sc4
[ "Al", "Ho", "Mg" ]
6
A3B2C
Al3Ho2Mg
Ho2 Mg1 Al3
3
[ 1, 1, 1 ]
3
[ [ 3.63176988, 3e-8, -0.96670966 ], [ -0.33565621, 4.43709692, -1.26100684 ], [ 0.34273299, 0.05757554, 8.59293074 ] ]
agm005826249
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[{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]
[ "Ho", "Ho", "Mg", "Al", "Al", "Al" ]
2023-11-16 06:57:59
[ 0.5, 0.3333333333333333, 0.16666666666666666 ]
[ [ 0.25396776, -0.01087237, -0.04164292 ], [ -0.01087237, 0.22881527, -0.04084579 ], [ -0.04164292, -0.04084579, 0.10860672 ] ]
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[ [ 0.00114642, 0.00131074, 0.00430693 ], [ 0.00028302, 0.00032359, 0.00106327 ], [ -0.00198989, -0.0022751, -0.0074757 ], [ 0.00050952, 0.00058254, 0.00191417 ], [ 0.00064318, 0.00073537, 0.00241634 ], [ -0.00059225, -0.00067714, -0.002225 ] ]
-0
3.573927
pbe
true
76f7b9a411e1be8bad59a6224bf02d03_44_Ho2Mg1Al3
[ "Ag", "Dy", "Pm" ]
4
A2BC
AgDyPm2
Pm2 Dy1 Ag1
3
[ 1, 1, 1 ]
3
[ [ 3.66539696, 0, 0 ], [ 0, 3.66539696, 0 ], [ 0, 0, 8.8387377 ] ]
agm001134771
[ [ 0, 0, 6.90938736442418 ], [ 0, 0, 1.929350335575819 ], [ 1.83269848, 1.83269848, 0 ], [ 1.83269848, 1.83269848, 4.41936885 ] ]
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Pm", "Pm", "Ag", "Dy" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.5 ]
[ [ 1.4739859, 0, 0 ], [ 0, 1.4739859, 0 ], [ 0, 0, 2.0942032 ] ]
-17.370665
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[ [ 0, 0, -0.0018405 ], [ 0, 0, 0.0018405 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000243
6.163829
pbe
true
712cc8c36b31bc36b8274a94e2c2b7ac_123_Pm2Dy1Ag1

LeMat-BulkUnique Dataset

drawing
Treemap of elemental composition of LeMat-BulkUnique

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-BulkUnique', 'unique_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:

  • Unique, PBE (default): All materials calculated with PBE functional (not dropped for compatibility). Duplicates were dropped if they had the same entalpic_fingerprint. In this case only the lower energy structure was kept. Researchers should pay extra attention when combining calculations and can make use of the cross_compatible feature.
  • Unique, PBESol: Similar to the Unique, PBE subset, but includes only PBESol data.
  • Unique, SCAN: Similar to the Unique, PBE subset, but includes only SCAN data.
Database Number of materials
LeMaterial (All) 5,438,436
LeMaterial (Unique, PBE) 5,005,017
LeMaterial (Unique, PBESOL) 15,753
LeMaterial (Unique, SCAN) 417,666

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.

None of the materials in this dataset were split by compatibility, depending on your use case you may want to use the ‘cross_compatible‘ feature to do this.

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.

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

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-BulkUnique Dataset },
    year=2024,
    url={ https://huggingface.co./datasets/LeMaterial/LeMat-BulkUnique },
    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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