immutable_id
large_stringlengths
4
13
elements
listlengths
1
7
nsites
int64
1
20
nelements
int64
1
7
chemical_formula_anonymous
large_stringclasses
529 values
chemical_formula_reduced
large_stringlengths
1
17
lattice_vectors
listlengths
3
3
cartesian_site_positions
listlengths
1
20
species_at_sites
listlengths
1
20
dft_hull
float64
0
0.1
energy
float64
-948.71
-0.22
agm005018107
[ "Pt", "Sc", "Sr", "Zr" ]
5
4
A2BCD
Pt2ScSrZr
[ [ 4.62141009, 0, 0 ], [ 0, 4.62141009, 0 ], [ -2.310705045, -2.310705045, 5.600653 ] ]
[ [ 0, 0, 0 ], [ 2.220446049250313e-16, 2.3107050449999997, 2.8003265 ], [ 2.3107050449999997, 0, 2.8003265 ], [ 2.310705045, 2.310705045, 1.3585197626380894 ], [ 5.967564707604964e-17, 5.967564707604964e-17, 4.2421332373619105 ] ]
[ "Sr", "Zr", "Sc", "Pt", "Pt" ]
0.045916
-33.177539
agm003389507
[ "Er", "In", "Tb" ]
10
3
A2B2C
Er2In2Tb
[ [ -5.31758956, 0, 0 ], [ 0, 0, -6.48716002 ], [ 2.65879478, -8.00074481, 0 ] ]
[ [ -2.658794779999999, -1.5610230796705566, -0.5193982295541107 ], [ 2.044489514063116e-16, -6.439721730329444, -3.7629782395541107 ], [ 5.758721384654565e-18, -0.4086747645894284, -5.022079236785937 ], [ 6.86542720635316e-17, -3.156980131434801, -2.2770835...
[ "Tb", "Tb", "Er", "Er", "Er", "Er", "In", "In", "In", "In" ]
0.083605
-41.644022
agm001845410
[ "Eu", "Ho", "Lu" ]
3
3
ABC
EuHoLu
[ [ 3.60686566, 0, 0 ], [ 0, 3.60686566, 0 ], [ -1.80343283, -1.80343283, 7.62033628 ] ]
[ [ 1.803432829999999, 1.803432829999999, 7.610568990176471 ], [ -1.6666656865991172e-16, -1.6666656865991172e-16, 4.951432984802869 ], [ 1.803432829999999, 1.803432829999999, 2.678670813630742 ] ]
[ "Eu", "Lu", "Ho" ]
0.081427
-19.143744
agm001830804
[ "Eu", "Nd", "Ru" ]
3
3
ABC
EuNdRu
[ [ 3.53121653, 0, 0 ], [ 0, 3.53121653, 0 ], [ -1.765608265, -1.765608265, 6.68536079 ] ]
[ [ -1.679554918242161e-17, 1.0960026433207305e-17, 0.4923820367649156 ], [ 1.7656082650000002, 1.7656082649999998, 2.3116888566547313 ], [ -1.369990838743604e-16, 8.504552105067091e-17, 3.8812896960195302 ] ]
[ "Eu", "Ru", "Nd" ]
0.079708
-24.444495
agm005017391
[ "Pt", "Sm", "Ti", "Zn" ]
5
4
A2BCD
Pt2SmTiZn
[ [ 4.00207164, 0, 0 ], [ 0, 4.00207164, 0 ], [ -2.00103582, -2.00103582, 6.05940521 ] ]
[ [ 0, 0, 0 ], [ 2.0010358199999994, 0, 3.029702605 ], [ 2.220446049250313e-16, 2.0010358199999994, 3.029702605 ], [ 2.00103582, 2.00103582, 1.3530232523089465 ], [ 5.226089539294209e-17, 5.226089539294209e-17, 4.706381957691054 ] ]
[ "Sm", "Ti", "Zn", "Pt", "Pt" ]
0.070507
-30.282748
agm005681934
[ "Bi", "Hf", "Rh" ]
3
3
ABC
BiHfRh
[ [ -3.210103689541585, -3.210103689541585, 0 ], [ -3.210103689541585, 0, -3.210103689541585 ], [ 0, -3.210103689541585, -3.210103689541585 ] ]
[ [ 0, 0, 0 ], [ -3.210103689541585, -3.2101036895415844, -3.2101036895415844 ], [ -1.6050518447707924, -1.605051844770792, -1.605051844770792 ] ]
[ "Hf", "Bi", "Rh" ]
0
-23.116228
agm003482020
[ "Bi", "Hg", "Tl" ]
9
3
A6B2C
Bi2HgTl6
[ [ -1.77511581976048, -3.0745907891444286, 0 ], [ -1.77511581976048, 3.0745907891444286, 0 ], [ 0, 0, -26.06138923 ] ]
[ [ -1.77511581976048, -1.0248635963814765, -2.585326818788709 ], [ 0, 0, -14.814460146113937 ], [ 0, 0, -5.550609667736681 ], [ 0, 0, -20.51077956226332 ], [ 0, 0, -11.246929083886062 ], [ -1.7751158197604804, -1.024863596381476,...
[ "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Hg", "Bi", "Bi" ]
0.051538
-22.134178
agm005585836
[ "Bi", "In", "Tl" ]
12
3
A3B2C
BiIn3Tl2
[ [ -3.52706590431738, -6.10905734792157, 0 ], [ -3.52706590431738, 6.10905734792157, 0 ], [ 0, 0, -8.27615477 ] ]
[ [ 0, 0, 0 ], [ -3.52706590431738, 0, 0 ], [ -1.76353295215869, 3.054528673960785, 0 ], [ -5.29059885647607, 3.054528673960785, 0 ], [ -5.319029935129567, -1.001761533739647, -2.7744899317015785 ], [ -3.52706590431738, -4.1055342...
[ "Tl", "Tl", "Tl", "Tl", "In", "In", "In", "In", "In", "In", "Bi", "Bi" ]
0.0432
-33.495355
agm2000076460
[ "Cl", "Fe", "Zn" ]
6
3
A4BC
Cl4FeZn
[ [ 3.740408569897457, 0, 0 ], [ -1.8552302447544542, 7.386028423930306, 0 ], [ 1.1019048781793163e-15, 1.4129114892232164e-15, 17.99547231 ] ]
[ [ 0.38820812775643254, 3.604507285640629, 9.766694923727469 ], [ 0.38855140083287826, 0.9115124267674727, 8.229271541942165 ], [ 0.40355254715570466, 7.161010556745605, 7.53584300968478 ], [ 0.3869947538258493, 3.118298403204743, 7.5029780585597505 ], ...
[ "Zn", "Fe", "Cl", "Cl", "Cl", "Cl" ]
0.059293
-22.451482
agm005788842
[ "H", "Ho", "Pb" ]
8
3
A2BC
HHo2Pb
[ [ 4.525701758254483, 0, 0 ], [ 0, 4.525701758254483, 0 ], [ 0, 0, 8.517984488394916 ] ]
[ [ 2.2628508791272415, 0, 7.203213054268543 ], [ 2.2628508791272415, 2.2628508791272415, 4.258992244197458 ], [ 0, 2.2628508791272415, 1.3147714341263723 ], [ 0, 0, 4.258992244197458 ], [ 0, 2.2628508791272415, 3.5802472977203186 ], [ ...
[ "Ho", "Ho", "Ho", "Ho", "H", "H", "Pb", "Pb" ]
0.059119
-36.755684
agm003797654
[ "Re", "W" ]
4
2
AB
ReW
[ [ 3.14010406, 0, 0 ], [ 0, 4.464228838147222, 0 ], [ -1.57005203, -2.232114419073611, 4.455182629639656 ] ]
[ [ 1.5700520300000003, -1.1160572095368058, 3.3879813661063514 ], [ 1.1279321556816912e-16, 3.348171628610417, 1.0672012635333046 ], [ 1.0307600034296341e-16, 1.1160572095368053, 3.301662291760735 ], [ 1.5700520300000005, 1.1160572095368053, 1.1535203378789...
[ "Re", "Re", "W", "W" ]
0.097722
-50.433944
agm2000023005
[ "S", "Sn" ]
4
2
AB
SSn
[ [ 4.130882855000001, 0, 0 ], [ 0, 4.130882855000001, 0 ], [ 0, 0, 17.82478904 ] ]
[ [ 0, 2.0654414275000006, 10.324788915275356 ], [ 2.0654414275000006, 0, 7.500000124724643 ], [ 0, 2.0654414275000006, 7.746453144403081 ], [ 2.0654414275000006, 0, 10.078335895596917 ] ]
[ "Sn", "Sn", "S", "S" ]
0.051368
-17.84242
mp-1095397
[ "S", "Sn" ]
12
2
A2B
S2Sn
[ [ -5.26146792, -5.26146792, 0 ], [ -5.26146792, 0, -5.26146792 ], [ 0, -5.26146792, -5.26146792 ] ]
[ [ -3.94610094, -6.576834900000001, -6.576834900000001 ], [ -6.576834900000001, -3.9461009399999996, -6.5768349 ], [ -6.576834900000001, -6.576834900000001, -3.94610094 ], [ -3.94610094, -3.94610094, -3.94610094 ], [ -6.5460280582641746, -3.9769...
[ "Sn", "Sn", "Sn", "Sn", "S", "S", "S", "S", "S", "S", "S", "S" ]
0.011265
-53.485172
agm003225972
[ "Bi", "Ga", "O" ]
20
3
A3BC
BiGaO3
[ [ 0, -5.19387247, 0 ], [ -5.50246455, 0, 0 ], [ 0, 0, -10.11695949 ] ]
[ [ -4.1268484125, -2.596936235, -1.4609248655621887 ], [ -4.1268484125, -2.596936235, -6.51940461056219 ], [ -1.3756161374999993, -2.596936235, -3.5975548794378085 ], [ -1.3756161374999993, -2.596936235, -8.65603462443781 ], [ -1.3756161374999993, ...
[ "Ga", "Ga", "Ga", "Ga", "Bi", "Bi", "Bi", "Bi", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
0.004789
-118.034058
agm003175994
[ "Co", "Fe", "Rh" ]
4
3
A2BC
CoFeRh2
[ [ 2.69517944, 0, 0 ], [ 0, 2.69517944, 0 ], [ 0, 0, 7.1094341 ] ]
[ [ 0, 0, 3.63422114059689 ], [ 0, 0, 7.0344809003592 ], [ 1.34758972, 1.34758972, 1.8781727177455931 ], [ 1.34758972, 1.34758972, 5.226710491298314 ] ]
[ "Co", "Rh", "Rh", "Fe" ]
0.090818
-30.092809
agm005607127
[ "H", "K", "P" ]
9
3
A4B3C2
H4K3P2
[ [ 4.2053937015520235, 0, 0 ], [ -0.0330108243923486, 5.485017032283323, 0 ], [ -0.7247890821564915, -1.3521313581523728, 10.1230570048265 ] ]
[ [ 2.5034629524723058, 1.0038720626564526, 6.680695374674609 ], [ 0, 0, 0 ], [ 0.9441308425308771, 3.129013611474497, 3.4423616301518907 ], [ 3.010346181894532, 0.3445803517363228, 3.404708109777875 ], [ 0.4372476131086513, 3.788305322394627, ...
[ "K", "K", "K", "P", "P", "H", "H", "H", "H" ]
0.066799
-29.509097
agm003266689
[ "Co", "Gd", "Ge" ]
9
3
A4B3C2
Co2Gd3Ge4
[ [ 0, -4.17264452, 0 ], [ -5.40612596192556, 2.08632226, 0 ], [ 2.434474446032148, 0, -7.705643814293073 ] ]
[ [ 0.37754702004176527, -2.0863222599999998, -5.332123974522542 ], [ -3.349198535935178, 2.616681412807793e-17, -2.3735198397705304 ], [ 0, 0, 0 ], [ -1.1946048954624777, -2.08632226, -2.871238546919252 ], [ -1.7770466204309356, -3.4037188374270...
[ "Gd", "Gd", "Gd", "Co", "Co", "Ge", "Ge", "Ge", "Ge" ]
0.010812
-81.298615
agm005771771
[ "H", "N", "Te" ]
6
3
A4BC
H4NTe
[ [ 0, 0, 3.1843507000000004 ], [ 3.392007275, 3.533399005, 1.5921753500000002 ], [ -3.392007275, 3.533399005, 1.5921753500000002 ] ]
[ [ -3.392007275, 3.533399005, 2.9086000997406156 ], [ -0.8908543695379122, 3.533399005, 3.4018665792931855 ], [ 0.8908543695379119, 3.5333990050000006, 3.401866579293185 ], [ -5.872422057225535e-17, 2.646003653225236, 1.3275875548064786 ], [ -3.5161...
[ "Te", "H", "H", "H", "H", "N" ]
0.001932
-52.837152
agm003097235
[ "Li", "Te", "Y" ]
4
3
A2BC
LiTe2Y
[ [ 4.37530514, 0, 0 ], [ 0, 4.37530514, 0 ], [ 0, 0, 6.02469007 ] ]
[ [ 2.18765257, 2.18765257, 0 ], [ 2.18765257, 2.18765257, 3.012345035 ], [ 0, 0, 0 ], [ 0, 0, 3.012345035 ] ]
[ "Y", "Te", "Te", "Li" ]
0.094982
-19.538305
agm006128023
[ "Cl", "Ho", "P" ]
10
3
A5B4C
ClHo5P4
[ [ 0, -3.981491378991513, 0 ], [ -6.6143867974353245, -1.9907456894957565, 0 ], [ -1.7550549920568974, -1.9907456894957565, -8.5125678755822 ] ]
[ [ -7.162891348650569, -3.981491378991513, -5.814778995315362 ], [ -1.2065504408416532, -3.9814913789915125, -2.697788880266837 ], [ -3.762361132972629, -3.9814913789915125, -7.554391107364698 ], [ -4.1847208947461105, -1.9907456894957565, -4.2562839377911 ...
[ "Ho", "Ho", "Ho", "Ho", "Ho", "P", "P", "P", "P", "Cl" ]
0.016046
-62.737706
agm001197087
[ "Al", "Ce", "Ge" ]
4
3
A2BC
AlCeGe2
[ [ 0, 0, 4.11919033 ], [ 4.4306972, 0, 0 ], [ 0, 4.4306972, 0 ] ]
[ [ 0, 2.2153486, 0 ], [ 2.2153486, 0, 0 ], [ 0, 0, 2.059595165 ], [ 2.2153486, 2.2153486, 2.059595165 ] ]
[ "Ge", "Ge", "Al", "Ce" ]
0.014027
-20.898251
agm006132747
[ "Bi", "K", "O" ]
10
3
A5B4C
BiK4O5
[ [ 0, 0, -4.395219909256121 ], [ -5.014422060734285, -5.014422060734285, -2.1976099546280605 ], [ -5.014422060734285, 5.014422060734285, -2.1976099546280605 ] ]
[ [ -2.5126384402287996, -1.0032303069806057, -2.1976099546280605 ], [ -6.017652367714891, -2.501783620505485, -4.39521990925612 ], [ -4.011191753753679, 2.501783620505486, -4.395219909256121 ], [ -7.51620568123977, 1.0032303069806072, -6.592829863884181 ]...
[ "K", "K", "K", "K", "Bi", "O", "O", "O", "O", "O" ]
0.079092
-44.834468
agm002078671
[ "Cl", "H", "Li" ]
4
3
A2BC
ClHLi2
[ [ -1.822219999443977, -3.1561776216050994, 0 ], [ -1.822219999443977, 3.1561776216050994, 0 ], [ 0, 0, -5.5816 ] ]
[ [ -1.822219999443977, -1.0520592072017, -0.11911134400000015 ], [ -1.8222199994439772, 1.0520592072016999, -2.3988600480000004 ], [ -1.822219999443977, -1.0520592072017, -1.9639975920000001 ], [ -1.8222199994439772, 1.0520592072016999, -4.796994488 ] ]
[ "Li", "Li", "H", "Cl" ]
0.097434
-13.142329
agm002197527
[ "Al", "Cl", "S" ]
12
3
ABC
AlClS
[ [ 0, 0, 3.66961298 ], [ 5.36115514, 0, 0 ], [ 0, 17.42771715, 0 ] ]
[ [ 1.0384773560732146, 12.13849300494661, 1.83480649 ], [ 3.719054926073215, 14.00308272005339, 0 ], [ 1.6421002139267855, 3.424634429946609, 0 ], [ 4.322677783926785, 5.289224145053392, 1.83480649 ], [ 3.0358397156725867, 3.376796043478543, ...
[ "S", "S", "S", "S", "Al", "Al", "Al", "Al", "Cl", "Cl", "Cl", "Cl" ]
0.001976
-54.219312
agm003183375
[ "Mo", "Ta", "W" ]
4
3
A2BC
MoTa2W
[ [ -1.625910330775229, -2.3228880067859903, 0 ], [ -1.625910330775229, 2.3228880067859903, 0 ], [ 0, 0, -9.00308247 ] ]
[ [ -1.625910330775229, 0, 0 ], [ -1.625910330775229, 0, -4.501541235 ], [ 0, 0, -6.766498189609629 ], [ 0, 0, -2.2365842803903724 ] ]
[ "Mo", "W", "Ta", "Ta" ]
0.078766
-47.801974
agm003300219
[ "Sc", "Tb" ]
9
2
A8B
Sc8Tb
[ [ 0, 0, -4.64844076 ], [ -4.939744912555863, -4.939744912555863, -2.32422038 ], [ -4.939744912555863, 4.939744912555863, -2.32422038 ] ]
[ [ 0, 0, 0 ], [ -8.206084351837312, -1.6734054732744146, -6.97266114 ], [ -1.6734054732744146, 1.6734054732744144, -2.32422038 ], [ -8.206084351837312, 1.6734054732744146, -6.97266114 ], [ -6.563828317212086, -3.0590073991724885e-17, -4.6484...
[ "Tb", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc" ]
0.053066
-54.81707
agm003112958
[ "In", "Na", "Pb" ]
3
3
ABC
InNaPb
[ [ -3.61174887, -3.61174887, 0 ], [ -3.61174887, 0, -3.61174887 ], [ 0, -3.61174887, -3.61174887 ] ]
[ [ -3.61174887, -3.61174887, -3.61174887 ], [ -1.805874435, -1.8058744349999996, -1.8058744349999996 ], [ -5.417623305, -5.417623305, -5.417623305 ] ]
[ "Pb", "Na", "In" ]
0.056834
-7.991505
agm003261168
[ "Sc", "Tl" ]
8
2
AB
ScTl
[ [ 0, 4.93459951, 0 ], [ 0, 0, 6.1094369 ], [ 6.33692751, 0, 0 ] ]
[ [ 0.7778840867323914, 3.7009496325, 5.27781240690403 ], [ 2.3905796682676086, 1.2336498775, 2.2230939569040293 ], [ 3.9463478417323916, 3.7009496325, 3.88634294309597 ], [ 5.559043423267608, 1.2336498775, 0.8316244930959701 ], [ 0.7250714991713004,...
[ "Sc", "Sc", "Sc", "Sc", "Tl", "Tl", "Tl", "Tl" ]
0.022326
-36.670223
agm005543750
[ "Sc", "Tm" ]
5
2
A4B
ScTm4
[ [ 2.987639635950679, 1.727301003145951, 0 ], [ 2.987639635950679, -1.727301003145951, 0 ], [ 1.9652745118044814, 0, -13.977352057519793 ] ]
[ [ 5.956896753869393, 1.8158364949670977e-16, -8.410933100961591 ], [ 1.9836570298364464, 1.4391434026334848e-16, -5.566418956558203 ], [ 3.9617824600220737, 2.924992211234009e-17, -11.278044011115805 ], [ 3.9787713236837656, -2.924992211234009e-17, -2.6993...
[ "Tm", "Tm", "Tm", "Tm", "Sc" ]
0.047471
-23.998689
agm005780438
[ "Al", "La", "Zn" ]
10
3
A3BC
AlLa3Zn
[ [ -5.437509266295524, 0, 0 ], [ 0, 0, -5.43849804 ], [ 2.718754633147762, -9.796811259710768, 0 ] ]
[ [ -2.718754633147762, -1.3679868512841824, -4.07887353 ], [ -2.718754633147762, -8.6104361280693, -4.07887353 ], [ -2.7187546331477623, -4.956219552142311, -4.07887353 ], [ 3.258600039065294e-16, -1.1863751316414717, -1.35962451 ], [ 4.232961657173...
[ "La", "La", "La", "La", "La", "La", "Al", "Al", "Zn", "Zn" ]
0.035915
-42.172731
agm002182554
[ "S", "Tl" ]
10
2
A3B2
S3Tl2
[ [ 0, -6.170649179588983, 0 ], [ -5.571033764761905, -3.0853245897944914, 0 ], [ -0.05643524882994555, -3.0853245897944914, -8.44796608099961 ] ]
[ [ -0.2429225166749359, -3.5536606028647078, -2.5712759251603705 ], [ -2.396730689292106, -5.911378833351702, -0.4883478581392703 ], [ -5.21046519608803, -9.515244115620755, -4.712330898639077 ], [ -3.0566570234708617, -5.702313166518767, -6.795258965660174...
[ "Tl", "Tl", "Tl", "Tl", "S", "S", "S", "S", "S", "S" ]
0.051348
-35.786034
agm001159332
[ "Al", "Lu", "Sm" ]
4
3
A2BC
Al2LuSm
[ [ 3.60780109, 0, 0 ], [ 0, 3.60780109, 0 ], [ 0, 0, 7.16230458 ] ]
[ [ 1.803900545, 1.803900545, 0 ], [ 0, 0, 5.5020040943669395 ], [ 0, 0, 1.6603004856330599 ], [ 1.803900545, 1.803900545, 3.58115229 ] ]
[ "Lu", "Al", "Al", "Sm" ]
0.027821
-18.242587
agm003584035
[ "Cl", "Ho", "O" ]
11
3
A7B3C
Cl7Ho3O
[ [ 0, 0, -6.55907005 ], [ -3.8311574880609465, -6.635759421119514, 0 ], [ -3.8311574880609465, 6.635759421119514, 0 ] ]
[ [ -3.8311574880609465, -4.585362713353764, -5.018311109588445 ], [ -5.8866193393607755, -1.0251983538828748, -5.018311109588445 ], [ -1.7756956367611163, -1.0251983538828742, -5.018311109588445 ], [ -3.8311574880609465, 4.428400990867358, -0.02462465109801...
[ "Ho", "Ho", "Ho", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "O" ]
0.059347
-58.677981
agm002153628
[ "H", "Mg", "Rh" ]
9
3
A6B2C
H6Mg2Rh
[ [ -3.2859592814251783, -3.2859592814251783, 0 ], [ -3.2859592814251783, 0, -3.2859592814251783 ], [ 0, -3.2859592814251783, -3.2859592814251783 ] ]
[ [ -3.2859592814251783, -1.7136534614648111, -3.2859592814251783 ], [ -1.7136534614648111, -3.2859592814251783, -3.285959281425178 ], [ -3.2859592814251783, -3.2859592814251783, -1.7136534614648107 ], [ -3.2859592814251783, -4.858265101385546, -3.2859592814...
[ "H", "H", "H", "H", "H", "H", "Mg", "Mg", "Rh" ]
0.050682
-32.840506
agm2000003615
[ "S", "W" ]
3
2
A2B
S2W
[ [ -1.59455683091229, -2.7618534466961013, 0 ], [ -1.59455683091229, 2.7618534466961013, 0 ], [ 0, 0, -18.14582493 ] ]
[ [ -1.5945568309122902, 0.9206178155653671, -16.57292305007768 ], [ -1.59455683091229, 0.9206178155653675, -1.5729018799223202 ], [ 0, 0, 0 ] ]
[ "S", "S", "W" ]
0.004924
-23.673624