colabfit/Alex_MP-20_train · Datasets at Hugging Face

PO_1002000417260723042973957

10020004172607230429739570601067973354579777769332928268161459914771930897379257763742790169173500243923574923274260912158168488691055876375901280575427239

2025-07-10T09:22:48

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.008068

CO_1362322688289773547158954

1362322688289773547158954680259625728112532598420597151329822862200339880393548494375947147354997133320145396805185145790146015828982923388158496585411336

9070712746951714483919534585064458029716412395990792590958233873051642052087772039700109318777848375025050746048993543501776545026177801791242709785435774

[ [ 5.18300204, 0, 3.173673429130101e-16 ], [ -3.4539540006780525e-16, 5.64073495, 3.4539540006780525e-16 ], [ 0, 0, 6.15694816 ] ]

[ [ -1.7269770003390262e-16, 2.820367475, 5.08570382811568 ], [ 2.59150102, 2.820367475, 2.0072297481156802 ], [ 0, 0, 1.0810964956215072 ], [ 2.59150102, 0, 4.159570575621507 ], [ 1.1973238500198287, 4.657972939489493, 5.5463013026574215 ], [ 1.1589832662191937, 1.8441554295060842, 0.6057208062587266 ], [ 1.4325177537808056, 1.8441554295060842, 3.6841948862587266 ], [ 1.394177169980171, 4.657972939489493, 2.467827222657421 ], [ 3.7504842862191934, 3.7965795204939154, 3.6841948862587266 ], [ 3.7888248700198286, 0.9827620105105059, 2.467827222657421 ], [ 3.985678189980171, 0.9827620105105059, 5.546301302657421 ], [ 4.0240187737808055, 3.7965795204939154, 0.6057208062587268 ] ]

[ true, true, true ]

Bi2O8Pb2

BiO4Pb

A4BC

[ "Bi", "O", "Pb" ]

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ 83, 83, 82, 82, 8, 8, 8, 8, 8, 8, 8, 8 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003738601" ]

null

data/MD/6125/MD_2256368178088380984676125.json

null

{"alex_mp_file_key": "396790", "alex_mp_id": "alex<agm003738601>", "alex_mp_split": "train", "chemical_system": "Bi-O-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": 8.822573308527303e-05, "hhi_score": 3454.638071715073, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 58.60628509521485, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnc2", "hash": "2256368178088380984676125726099637959364290776512168235627009468443490205237497069795713501579323985922078126881326371520499092147453563678498757424555890", "id": "MD_2256368178088380984676125"}

PO_1002076754784569903513653

1002076754784569903513653069720724193597889071361195883230411813442671713626943637160592711056135516820958166008615037820126360239653730197912305439621962

2025-07-10T09:22:48

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.057316

CO_1321284436056611207205175

13212844360566112072051754970159330429991547956491240153654230236107003732869672737816379168167153144854404925326037926443256039324675007915891857484037960

1767096789196840427505889252778531026825378070800239803635206531597894798946034481393600601654033961510303027862920926241378630905847914035657876407237087

[ [ 3.543369814111536, 0, -1.2357408746892868 ], [ -2.6463380252610146e-16, 4.32179797, 2.6463380252610146e-16 ], [ 0, 0, 5.69800896 ] ]

[ [ 3.044317251147196, 0, 3.031282169108387 ], [ 0.5056039348473489, 2.160898985, 1.4497713540341721 ], [ 1.5236324016635323, 2.160898985, 4.368871420804175 ], [ 2.013182568062577, 0, 0.07460121262309921 ] ]

[ true, true, true ]

DyErGaNi

ABCD

[ "Dy", "Er", "Ga", "Ni" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 66, 68, 31, 28 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005207325" ]

null

data/MD/7863/MD_4333018298741973577077863.json

null

{"alex_mp_file_key": "259347", "alex_mp_id": "alex<agm005207325>", "alex_mp_split": "train", "chemical_system": "Dy-Er-Ga-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001881402826952, "hhi_score": 2712.4256343749576, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 79.88739013671875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "4333018298741973577077863133092897527734237172427050966577944185787402234422759125780030119247306594226753370768135079574187841896748159847331649432385306", "id": "MD_4333018298741973577077863"}

PO_1002028711130225185877305

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2025-07-10T08:45:30

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.085205

CO_1276270528237056268232163

12762705282370562682321633640241183238664465633368928262161678857846260608024565143620033263718066171241080296300667930074028720518082787895931525025665997

3378507305741178449255188805851511515793242866709549746083248841069889996596253018202671911098394733805403567117197959401505814443645485268192031279927173

[ [ 3.959290667784061, 0, 1.7684972634659561 ], [ 1.3189010707544002, 4.575681902222497, 2.363515048294049 ], [ 0, 0, 5.3162551 ] ]

[ [ 4.059799558524482, 3.256462843365379, 6.859734256231185 ], [ 1.2183921800139799, 1.3192190588571182, 2.5885331555288196 ], [ 0, 0, 0 ], [ 2.3072360920877215, 1.1365151919650673, 5.467097433306171 ], [ 2.9709556464507396, 3.43916671025743, 3.981169978453834 ] ]

[ true, true, true ]

Ce2CoRu2

A2B2C

[ "Ce", "Co", "Ru" ]

[ 0.4, 0.2, 0.4 ]

[ 58, 58, 27, 44, 44 ]

5

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002264099" ]

null

data/MD/0980/MD_1100027552027192439860980.json

null

{"alex_mp_file_key": "419162", "alex_mp_id": "alex<agm002264099>", "alex_mp_split": "train", "chemical_system": "Ce-Co-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": -0.000131941402082, "hhi_score": 4886.26167073826, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 129.85121154785156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "1100027552027192439860980217891951377213348059416996450693594582448419279917533698422284032176747135648655181295542457464729010200246595291419463505087168", "id": "MD_1100027552027192439860980"}

PO_1002031644144870427336172

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2025-07-10T08:52:49

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.061138

CO_1045981373852730330496366

1045981373852730330496366974074865136965184003826573835219169062038413352410738146455661589399491298902874322623566285712769628304627143962375345644891382

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[ [ -1.3492850176203772, -8.495004758585615, -1.6287598844163198 ], [ -8.601492655764293, 0, -1.6287598844163198 ], [ 0, 0, -8.75434376 ] ]

[ [ -6.485297252586406, -5.536515117699787, -7.828584669351174 ], [ -3.4654804207982646, -2.958489640885828, -4.183278859481465 ], [ -8.89593633140207, -7.594483963747369, -10.73853488454429 ], [ -1.0548413419826013, -0.9005207948382459, -1.2733286442883491 ], [ -0.6746425088101886, -4.247502379292808, -0.8143799422081599 ], [ -4.3007463278821465, 0, -0.8143799422081599 ], [ 0, 0, -4.37717188 ], [ -6.126995207076133, 0, -3.678664456354663 ], [ -8.989658113467414, -2.443862762310997, -8.333199072477976 ], [ -3.4356170086054156, -6.051141996274618, -1.6287598844163198 ], [ -9.562612215681549, -6.051141996274618, -5.307424340770982 ], [ -6.515160664779255, -2.443862762310997, -1.6287598844163198 ], [ -2.4744974486881595, 0, -6.704439188061657 ], [ -4.321253396041516, -7.299374634238102, -5.216306480807924 ], [ -7.886866551203714, -3.122729089636657, -5.216306480807924 ], [ -3.657865273563298, -3.122729089636657, -8.71966392349352 ], [ -5.6295242773431555, -1.195630124347513, -6.7955570480247145 ], [ -2.063911122180956, -5.372275668948958, -6.7955570480247145 ], [ -6.292912399821372, -5.372275668948958, -3.2921996053391185 ] ]

[ true, true, true ]

Ca2K2Tl15

A15B2C2

[ "Ca", "K", "Tl" ]

[ 0.10526315789473684, 0.10526315789473684, 0.7894736842105263 ]

[ 19, 19, 20, 20, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81 ]

19

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003302889" ]

null

data/MD/8261/MD_1242266311186414406208261.json

null

{"alex_mp_file_key": "423451", "alex_mp_id": "alex<agm003302889>", "alex_mp_split": "train", "chemical_system": "Ca-K-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002175497956004, "hhi_score": 6392.670154583504, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 24.96382141113281, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "12422663111864144062082615206720757965092903442718785932037314753383627128568584881947991455423224714830482010135106576383491858979201839375158873123867978", "id": "MD_1242266311186414406208261"}

PO_1002029697032851233868835

10020296970328512338688352581452729232029485389560072942331197664860054723216804253994687372404235384024245313821216645243604163165185624415494598865329971

2025-07-10T08:56:26

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_8216667023349700999276583

8216667023349700999276583470371630761917864059957866547620277244487531261522948092845183715991711899173848718200795438062829143734886913207347964692374325

9928525660514758212207188529666303592897318201910884448674418042737499155422190836684719078377050862582042297920482128582208135561760774941473718359220893

[ [ 3.94238496, 0, 2.414014561135333e-16 ], [ -4.036346396303561e-16, 6.591853911044103, 3.8058086300000014 ], [ 4.036346396303561e-16, -6.591853911044103, 3.8058086299999987 ] ]

[ [ 1.97119248, -1.1209539504883525e-16, 3.117260058104603 ], [ 1.9711924800000007, -2.6996264005211414, 6.052987230947698 ], [ 1.9711924800000002, -3.892227510522961, 2.247178600947698 ], [ -1.0921799677819796e-33, 7.751335651541969e-17, 5.6920352826539595 ], [ 1.0179305569379034e-16, -1.6624067570284362, 0.959790988673021 ], [ 3.018415839365658e-16, -4.929447154015667, 4.765599618673019 ], [ 3.9423849600000005, -2.1972846370147012, 3.80580863 ], [ 3.9423849599999996, 2.197284637014701, 3.805808630000001 ], [ 1.97119248, 0, 7.61161726 ] ]

[ true, true, true ]

Au3Lu3Mg3

AuLuMg

ABC

[ "Au", "Lu", "Mg" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 71, 71, 71, 12, 12, 12, 79, 79, 79 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002220735" ]

null

data/MD/5520/MD_9376574137471156098005520.json

null

{"alex_mp_file_key": "179560", "alex_mp_id": "alex<agm002220735>", "alex_mp_split": "train", "chemical_system": "Au-Lu-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 1.9620049411930126e-06, "hhi_score": 1896.627001497172, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.25175476074219, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "9376574137471156098005520811636690785520823593415132520607772108518346247101522514303267284640697967033039186452349741205754131750013782158777048163420288", "id": "MD_9376574137471156098005520"}

PO_1002091643606108726427016

10020916436061087264270169166338905592977989869197293664542897681405233005690206024670903812460717315351009724090160451255173435938105814298760887820538674

2025-07-10T09:03:46

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.081863

CO_1032763087157961753238334

10327630871579617532383344672568978778252779876262732660985376626571424765555021519409884460951621290866764726693633229839342191889991291635431245375935536

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[ [ 3.16199586, 0, 1.9361640544330912e-16 ], [ -1.5809979278261626, 6.306642886940857, 3.981199368514466e-16 ], [ 0, 0, 10.52947261 ] ]

[ [ 1.5809979315327212, 4.446664179879862, 8.458680822608313 ], [ 4.0580019450796446e-10, 1.177289785996814, 7.053045191220949 ], [ 6.41116285769075e-10, 1.8599787070609946, 3.1939445176083137 ], [ 1.5809979317680378, 5.1293531009440425, 1.7883088862209504 ], [ 1.5809979143468222, 0.454905908605795, 9.971935561174334 ], [ 1.782701516186845e-8, 5.851736978335062, 4.707199256174335 ], [ 1.5809979312106364, 3.512245229584864, 5.534772106009004 ], [ 9.632013375211408e-10, 2.7943976573559928, 0.27003580100900326 ], [ -1.4169064144617505e-8, 4.760551535407936, 10.5044051998521 ], [ 1.5809979150075564, 2.3717987882671294, 9.563081720348517 ], [ 2.1563980546022107e-9, 6.256047970513231, 8.267221737425066 ], [ 1.1930691614021138e-9, 3.461280365485491, 6.921437523658011 ], [ 1.5809979161243655, 5.6118363191672795, 5.578225238870677 ], [ 1.5809979463429018, 1.546091351532921, 5.239668894852099 ], [ 1.716628107879032e-8, 3.9348440986737274, 4.298345415348518 ], [ 1.5809979300174397, 0.050594916427625286, 3.0024854324250656 ], [ 1.5809979309807685, 2.8453625214553657, 1.6567012186580126 ], [ 1.6049472251771777e-8, 0.6948065677735775, 0.3134889338706772 ] ]

[ true, true, true ]

Al2Ca4Ga2O10

AlCa2GaO5

A5B2CD

[ "Al", "Ca", "Ga", "O" ]

[ 0.1111111111111111, 0.2222222222222222, 0.1111111111111111, 0.5555555555555556 ]

[ 20, 20, 20, 20, 13, 13, 31, 31, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

18

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005150549" ]

null

data/MD/2124/MD_2807020831647175367012124.json

null

{"alex_mp_file_key": "574215", "alex_mp_id": "alex<agm005150549>", "alex_mp_split": "train", "chemical_system": "Al-Ca-Ga-O", "dft_bulk_modulus": NaN, "dft_mag_density": -4.7000988621917424e-06, "hhi_score": 1244.6110802994358, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 120.30241394042967, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "2807020831647175367012124453183441195027314816439649356481708240273722824193767522561864607022721875742002716422958450116051554767759863737565320551408981", "id": "MD_2807020831647175367012124"}

PO_1002032452132545496232475

10020324521325454962324758492661070550475845210189593454072421901372251524238879789831599397830589287179180430466837532930308188040097995028267997940586654

2025-07-10T11:23:06

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.042242

CO_7797812379010042414530058

779781237901004241453005824806535822905056398737462388736398277334032195341584847735168165326021969686267241363930459423310703321181100918206324823792

3700032725990132280585906782667997728817709941325409617530438341601470398460807287409111191397641950741477332192865139915282669605904678431058516867037765

[ [ 7.653596062513839, 0, 0.014553805367445318 ], [ -5.064306432066203e-16, 8.27064005, 5.064306432066203e-16 ], [ 0, 0, 9.27661648 ] ]

[ [ 3.6908452144635095, 4.8125388893533145, 2.3036102841169948 ], [ 7.5176432457204285, 7.593421185646687, 6.949195426800717 ], [ 3.9627508480503284, 3.4581011606466867, 6.987560001250451 ], [ 0.13595281679340954, 0.6772188643533141, 2.3419748585667284 ], [ -2.5321532160331015e-16, 4.135320025, 4.63830824 ], [ 3.8267980312569194, 0, 0.007276902683722659 ], [ -2.5321532160331015e-16, 4.135320025, 2.5321532160331015e-16 ], [ 3.8267980312569194, 0, 4.645585142683722 ], [ 1.2457211844194909, 6.42173515856648, 4.189347125055442 ], [ 5.07251921567641, 5.984224916433521, 8.834932267739164 ], [ 6.407874878094348, 1.8489048914335202, 5.101823160312002 ], [ 2.581076846837428, 2.2864151335664804, 0.4562380176282805 ], [ 1.6064494025344442, 6.928403334907934, 0.45301871905590124 ], [ 5.433247433791364, 5.4775567400920675, 5.098603861739624 ], [ 6.047146659979394, 1.342236715092067, 8.838151566311543 ], [ 2.220348628722475, 2.7930833099079333, 4.192566423627822 ], [ 4.556298550020449, 8.009876693991561, 2.620120132899551 ], [ 0.7295005187635301, 4.396083381008441, 7.251151470215827 ], [ 3.0972975124933892, 0.26076335600844003, 6.671050152467895 ], [ 6.924095543750309, 3.87455666899156, 2.0400188151516176 ] ]

[ true, true, true ]

Cl12Cu2K4Tb2

Cl6CuK2Tb

A6B2CD

[ "Cl", "Cu", "K", "Tb" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 19, 19, 19, 19, 65, 65, 29, 29, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]

20

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004930116" ]

null

data/MD/2553/MD_4791369455560035165052553.json

null

{"alex_mp_file_key": "56343", "alex_mp_id": "alex<agm004930116>", "alex_mp_split": "train", "chemical_system": "Cl-Cu-K-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -8.613035345292392e-05, "hhi_score": 2863.4989037000328, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.830060005187988, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "4791369455560035165052553610218926704289510874896668464778881181078501160436429780226379201505488536564709096055777912527329702111128340093162158941916769", "id": "MD_4791369455560035165052553"}

PO_1002078131976144259397733

10020781319761442593977331400510497251338556081709311180122992509740278504622398801745806793530626139004233204291698232746458245650904019364264362280846469

2025-07-10T11:26:27

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.032101

CO_1246326803978831857513279

12463268039788318575132797301221108159944699840094379040230827789374354460625642900501891054033006349557491624180374377976393597935193472307103444001471655

5001951686354964392937826888832160067182654375221634120086589574397768732865950853140112337309971750302702707413915789877688562694890398476638662189050671

[ [ 5.09337815, 0, 3.118794624122284e-16 ], [ -4.182924107755117e-16, 6.83123348, 4.182924107755117e-16 ], [ 0, 0, 6.87966137 ] ]

[ [ 0, 0, 4.207740000644902 ], [ 2.546689075, 3.41561674, 2.671921369355099 ], [ 2.546689075, 0, 1.5016612501809803 ], [ -2.0914620538775585e-16, 3.41561674, 5.378000119819021 ], [ -9.525352686717899e-17, 1.555608146503926, 0.7937591616663806 ], [ -3.230388839083327e-16, 5.275625333496074, 0.7937591616663808 ], [ 2.5466890749999997, 4.971224886503926, 6.08590220833362 ], [ 2.546689075, 1.860008593496074, 6.08590220833362 ] ]

[ true, true, true ]

Li6Sr2

Li3Sr

A3B

[ "Li", "Sr" ]

[ 0.75, 0.25 ]

[ 38, 38, 3, 3, 3, 3, 3, 3 ]

8

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003261751" ]

null

data/MD/9567/MD_5319497480003337714349567.json

null

{"alex_mp_file_key": "97247", "alex_mp_id": "alex<agm003261751>", "alex_mp_split": "train", "chemical_system": "Li-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -2.4535103194881486e-06, "hhi_score": 3230.4215117619387, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.240612030029297, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmmn", "hash": "5319497480003337714349567011991554823260516569285384194585258697939043900976765680533017872698971694145944312887560757671552229015519025339259510451457261", "id": "MD_5319497480003337714349567"}

PO_1002012768029028499128053

10020127680290284991280531404123593741901403332987436381801845225286926035007783699012820958074367116237882354959090463833221855879514048438933151662827931

2025-07-10T11:30:00

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.079273

CO_5658915218894394775007305

5658915218894394775007305850421222052489301317525830837443605750069249421668499743211787051062315194292951073400238612590717722291847688811836814141136936

7976919455474165197022734519721072292157254159849408900569971222764675404442520565456179943418107548696827541572780209713198236773963861502297670824649530

[ [ 3.74459846, 0, 2.2929052590655543e-16 ], [ -2.2929052590655543e-16, 3.74459846, 2.2929052590655543e-16 ], [ 0, 0, 7.38277506 ] ]

[ [ 0, 0, 6.39941149650543 ], [ 0, 0, 2.4923739929358364 ], [ 1.8722992299999999, 1.87229923, 4.369948721649684 ], [ 1.8722992299999999, 1.87229923, 0.9719608674144009 ] ]

[ true, true, true ]

AuHoMgNd

ABCD

[ "Au", "Ho", "Mg", "Nd" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 60, 67, 12, 79 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005211071" ]

null

data/MD/1423/MD_3031377722121417871901423.json

null

{"alex_mp_file_key": "359316", "alex_mp_id": "alex<agm005211071>", "alex_mp_split": "train", "chemical_system": "Au-Ho-Mg-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": -1.3301597305965804e-06, "hhi_score": 2201.087212449722, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.43965911865234, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4mm", "hash": "3031377722121417871901423463364861120658511171747698106192199184851878584080502609214763929048197234252549570347192788743197314005556223461243527368986131", "id": "MD_3031377722121417871901423"}

PO_1002065524862514327427698

10020655248625143274276987279371397327501244229441513737934362008769134878988958216025664364977540027572372521550047276869497778832157220068139773686407569

2025-07-10T11:30:00

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.028224

CO_3035645523003341186246541

3035645523003341186246541319154405159806037211303691056925332389524688031368277403436403562826006549471812243808502170971341103556511769730671146479412256

10726008495963753822198772414314249883035031065806680019823793647735203501373355551927789014289775434823682722020287099705543063985682072132134829116984305

[ [ -4.928964838506394, 0, -1.621246423710226 ], [ -2.4644824194411723, -7.887502365219946, -0.8106232115153928 ], [ -4.928964838506394, 0, 6.681974466289774 ] ]

[ [ -3.2890731975939373, 0, 1.6963238464597568 ], [ -6.568856479418851, 0, 3.3644041961197924 ], [ -4.928964838631474, -5.2484242108413826, -1.6212464234841726 ], [ -2.4644824193160924, -2.6390781543785646, -0.8106232117414462 ], [ -4.110996444871292, -2.6178834101479103, 4.195160992086532 ], [ -3.282450813076276, -5.269618955072037, 1.676190262687849 ], [ -5.746933232266276, -2.6178834101479103, 0.8655670507185239 ], [ -6.5754788641876845, -5.269618955072037, 3.384537780345631 ], [ 0, 0, 0 ] ]

[ true, true, true ]

La4Nd4Y

A4B4C

[ "La", "Nd", "Y" ]

[ 0.4444444444444444, 0.4444444444444444, 0.1111111111111111 ]

[ 57, 57, 57, 57, 60, 60, 60, 60, 39 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003595458" ]

null

data/MD/4765/MD_5261810506636793916134765.json

null

{"alex_mp_file_key": "227767", "alex_mp_id": "alex<agm003595458>", "alex_mp_split": "train", "chemical_system": "La-Nd-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 1.876729981634841e-05, "hhi_score": 3063.607793373129, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.59261322021485, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "5261810506636793916134765118916675823245101268480074623559655965956289400183223281189511431893728680766365184882207079379744383931267805239764569050241005", "id": "MD_5261810506636793916134765"}

PO_1002012095439104124962716

10020120954391041249627166814762500927530282607742839713986369538251359001749473817034153291698879312314340650105151675691543584332213845574046774524118224

2025-07-10T10:54:58

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.073688

CO_2847403676347297835020112

2847403676347297835020112024592118582828872549336213030472473458396331273126150423303295529410040676407819614890622371238204182042520529554272115299835475

3056083187211971615689460148548588476982740378132167005994026895265117167784507378394534679804632011442186683940477190430999510129213875185926971514793673

[ [ 4.003739235035138, 0, 1.7163410200725018 ], [ 1.2358839926557574, 4.694144805245063, 2.64499880121563 ], [ 0, 0, 5.52796738 ] ]

[ [ 4.072172730097695, 3.2790114856921977, 7.084672366762423 ], [ 1.1674504975932, 1.4151333195528653, 2.8046348345257086 ], [ 0, 0, 0 ], [ 2.323899818707864, 1.2231377742834006, 5.634932310088403 ], [ 2.9157234089830317, 3.4710070309616623, 4.254374891199729 ] ]

[ true, true, true ]

GaHo2Pt2

A2B2C

[ "Ga", "Ho", "Pt" ]

[ 0.2, 0.4, 0.4 ]

[ 67, 67, 31, 78, 78 ]

5

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002337721" ]

null

data/MD/7498/MD_8267252638091171211117498.json

null

{"alex_mp_file_key": "46396", "alex_mp_id": "alex<agm002337721>", "alex_mp_split": "train", "chemical_system": "Ga-Ho-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -3.9463547049205e-08, "hhi_score": 5958.291500350668, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 109.37720489501952, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "8267252638091171211117498353438892742168454968924449866920917592359803261206708069994962784747920076529257131617060846279240918864100554479640054947404024", "id": "MD_8267252638091171211117498"}

PO_1002009329454647047583585

10020093294546470475835856358221508526686946895616923738601263736943886701966555447329996009508313386716972687430547225012412469620549967482822141934907326

2025-07-10T11:03:46

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.009448

CO_1295227428316955593132573

1295227428316955593132573427831179835732762809733838220037558737563613689360398279207425377678285394068251820632655867607129112638458468760706247261725150

2287835472276429391815820301253670780841840220965654137094663726753691611881398124629638436362867160073318823211756707024250821386468961679840095255993784

[ [ 3.87240649, 0, 2.3711651064879686e-16 ], [ -3.8903011617616855e-16, 6.35334394287441, -2.1318693666840516 ], [ 0, 0, 7.02112129 ] ]

[ [ 1.936203245, 0, 3.510560645 ], [ -1.9451505808808427e-16, 3.176671971437205, 2.444625961657974 ], [ 1.9362032449999997, 3.176671971437205, -1.0659346833420256 ], [ 0, 0, 0 ], [ 1.936203245, 1.4582791596681581, 1.0421398191973095 ], [ 1.9362032449999997, 4.8950647832062515, 3.8471121041186396 ], [ -9.669288295282171e-17, 1.5791146152530358, 4.9222066164430744 ], [ -2.9233723322334683e-16, 4.7742293276213745, -0.0329546931271263 ] ]

[ true, true, true ]

HoNa2S4Sc

A4B2CD

[ "Ho", "Na", "S", "Sc" ]

[ 0.125, 0.25, 0.5, 0.125 ]

[ 11, 11, 67, 21, 16, 16, 16, 16 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004828245" ]

null

data/MD/4508/MD_3900640727419366733064508.json

null

{"alex_mp_file_key": "404426", "alex_mp_id": "alex<agm004828245>", "alex_mp_split": "train", "chemical_system": "Ho-Na-S-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 1.1056001979399906e-05, "hhi_score": 2251.438022549736, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 38.15071487426758, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "3900640727419366733064508303328936979451725265450269436107990144987244907828454506198028563645094653786653923272108477801894609458533438929881879895316124", "id": "MD_3900640727419366733064508"}

PO_1002098309024002028698577

10020983090240020286985772531305217391193649368502462936621693080537330884615256457140749285456645006081615024832636960233476944499759216600135137688813903

2025-07-10T11:07:29

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_8872318172640306319781221

8872318172640306319781221584663286864987933727417834731232208957904996342951709000522050491343531612394364488216248015511421288216011462519165268044352058

3314009830826784848334257093417765577966038582492849301165149145244895857581528436884027556508223619006346173697304657108224244785845132935870993318060014

[ [ 7.538754854334575, 0, -0.9526014962519798 ], [ -1.3608421582683592, 6.885084012543354, -3.097918950071021 ], [ 0, 0, 7.67159534 ] ]

[ [ 4.316157505165523, 2.695955442741294, 1.1781655403242908 ], [ 2.654212403992335, 5.6420980388934225, -1.6299652517453331 ], [ 3.5237002920738805, 1.2429859736499314, 5.251040145422332 ], [ -1.0086579087612058, 5.10323287645215, -0.3107821136935035 ], [ -0.35218424950715355, 1.7818511360912044, 4.884458503622483 ], [ 1.8617551909006915, 4.18912856980206, 2.442909353352708 ], [ 0.8244184289263213, 1.0277404150502336, 0.5528731924391609 ], [ 5.353494267139895, 5.85734359749312, 3.068201701237838 ], [ 6.160591468614674, 0.7519001959679036, -0.29775684266734553 ], [ 1.8487700589024676, 1.00741798797377, 2.560755102419415 ], [ 1.4673324251148336, 2.9372745390931327, -0.45788892098004286 ], [ 4.329142637163748, 5.877666024569584, 1.060319791257584 ], [ 4.7105802709513815, 3.947809473450221, 4.078963814657042 ], [ 0.01732122745154096, 6.133183816575451, 3.9188317363443446 ] ]

[ true, true, true ]

K6Mn2S6

K3MnS3

A3B3C

[ "K", "Mn", "S" ]

[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]

[ 19, 19, 19, 19, 19, 19, 25, 25, 16, 16, 16, 16, 16, 16 ]

14

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003543047" ]

null

data/MD/5026/MD_1026832781939543512565026.json

null

{"alex_mp_file_key": "157198", "alex_mp_id": "alex<agm003543047>", "alex_mp_split": "train", "chemical_system": "K-Mn-S", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0150694769553385, "hhi_score": 3872.945348518017, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 17.98377799987793, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "10268327819395435125650267056669827966965565171250958617061861283921950182007240808852008708575486869294945539249125082374298090445280745407214577082052745", "id": "MD_1026832781939543512565026"}

PO_1002007395489707845695995

10020073954897078456959958523723820262614085918800740033583715578138921843757550012374901215274339671054056714987016226820122538534895270278507219933920635

2025-07-10T10:01:45

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.092155

CO_6648198719634747531683271

6648198719634747531683271583837977483055817779369736505076603426486821093792557647668487390410592001458138045619862138057818520103217658975500443337181483

9889008418154964486087209240802728253403746518325171639504205555855286003061770791854818795341408891851416885882268860662823759498843140954748351668847973

[ [ 5.17040179, 0, 3.1659580012146227e-16 ], [ -4.0790648650951384e-16, 6.6616184649078285, -1.6636322275566588 ], [ 0, 0, 6.86620949 ] ]

[ [ 3.8778013424999997, 0.7736794358878101, 5.875554867100811 ], [ 3.8778013424999997, 1.240550305896871, 2.4600757726988296 ], [ 1.2926004474999997, 2.68734964876206, 0.6075275583699862 ], [ 3.8778013424999993, 3.974268816145768, 4.595049704073356 ], [ 1.2926004474999997, 5.421068159010958, 2.7425014897445115 ], [ 1.2926004474999995, 5.887939029020019, -0.6729776046574689 ], [ 1.2926004474999997, 2.1147892040789276, 4.158336430049776 ], [ 3.8778013424999993, 4.546829260828901, 1.0442408323935657 ], [ -5.883826719332157e-17, 0.9609018246613973, 0.7504431559325085 ], [ 2.585200895, 0.9609018246613973, 0.7504431559325087 ], [ -3.490682193161923e-16, 5.700716640246431, 4.452134106510833 ], [ 2.5852008949999994, 5.700716640246431, 4.452134106510833 ] ]

[ true, true, true ]

H4Ho6Sn2

H2Ho3Sn

A3B2C

[ "H", "Ho", "Sn" ]

[ 0.3333333333333333, 0.5, 0.16666666666666666 ]

[ 67, 67, 67, 67, 67, 67, 50, 50, 1, 1, 1, 1 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002215736" ]

null

data/MD/2844/MD_7546385343461794326852844.json

null

{"alex_mp_file_key": "250638", "alex_mp_id": "alex<agm002215736>", "alex_mp_split": "train", "chemical_system": "H-Ho-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 3.5163604098460103e-06, "hhi_score": 2809.755955394104, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 61.54121780395508, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "7546385343461794326852844417730330755074903049420654555343649097663236299831899522310163855476873001435904224109950963445914720642792423685948791659830282", "id": "MD_7546385343461794326852844"}

PO_1002082866595197330548145

10020828665951973305481455735467623174419545559004163055161058863287826365306617828823766899555005094552587600059959386822938780557895214851288131175792703

2025-07-10T10:09:55

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

unknown

null

0

CO_7505510643938428917762479

7505510643938428917762479408528989923801599337049130016257298334252980454518938340524502791876554770795449111526110334331435552596201120327544226102121920

10039521707225055234871144369174713192669355875744179573751840104806500206754495489116754824043624392321361403690599093194062592984232009634121266565273758

[ [ 3.137854, 0, 1.9213814286458594e-16 ], [ -2.895560531042042e-16, 4.728809209411308, 2.7301792700000007 ], [ 2.895560531042042e-16, -4.728809209411308, 2.730179269999999 ] ]

[ [ 1.568927, -1.9548314320322276e-49, 9.606907143229297e-17 ], [ 1.5689269999999997, 1.5762697364704357, 2.7301792700000003 ], [ 1.5689270000000002, -1.5762697364704361, 2.73017927 ], [ 3.137854, -2.364404604705654, 1.3650896349999997 ], [ 0, 0, 2.73017927 ], [ 3.137854, 2.364404604705654, 1.3650896350000006 ] ]

[ true, true, true ]

B2Ir3Tm

A3B2C

[ "B", "Ir", "Tm" ]

[ 0.3333333333333333, 0.5, 0.16666666666666666 ]

[ 69, 5, 5, 77, 77, 77 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-1077393" ]

null

data/MD/3390/MD_8221405214214981953013390.json

null

{"alex_mp_file_key": "18977", "alex_mp_id": "mp-1077393", "alex_mp_split": "train", "chemical_system": "B-Ir-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -8.295225195342911e-06, "hhi_score": 7578.740234988146, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 237.0562896728516, "mp_task_id": "mp-2433185", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "8221405214214981953013390072299037570295807485697310655170804514408219649623860022003711920862707972273532822753888359913846395625160349275124830353928987", "id": "MD_8221405214214981953013390"}

PO_1002061423380878754694285

10020614233808787546942852319422840726442823252612475454394856511489445493315103932580120242608936008625499946649283387165233481180753010636713727427212076

2025-07-10T10:16:55

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.014152

CO_8535855805061368257868897

8535855805061368257868897286146149773698990297569965702338779346384954631358992736598593292363937155844389283095641614331242510067756825927075896679835190

9606185608140535628134266086227035872694143908864407647190870148678279133174006241317494891016688903900215635703479376911336814815012559785118862338382533

[ [ 3.78099926, 0, 2.315194320668756e-16 ], [ -2.315194320668756e-16, 3.78099926, 2.315194320668756e-16 ], [ 0, 0, 9.12259922 ] ]

[ [ 0, 0, 7.0813163836736575 ], [ 0, 0, 2.0412828363263418 ], [ 1.8904996299999999, 1.89049963, 4.56129961 ], [ 1.8904996299999999, 1.89049963, 2.315194320668756e-16 ] ]

[ true, true, true ]

CdNdPr2

A2BC

[ "Cd", "Nd", "Pr" ]

[ 0.25, 0.25, 0.5 ]

[ 59, 59, 60, 48 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001126575" ]

null

data/MD/3699/MD_4832009797471491444943699.json

null

{"alex_mp_file_key": "237705", "alex_mp_id": "alex<agm001126575>", "alex_mp_split": "train", "chemical_system": "Cd-Nd-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001482790431575, "hhi_score": 2724.230804301757, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.40449142456055, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "4832009797471491444943699372862938929430172644752708222205914448692443508835918044461550141288166732439031965483142611846229848325117759385833728596676984", "id": "MD_4832009797471491444943699"}

PO_1002005540311218613525152

10020055403112186135251527096803483478365751921137322060653877952973614093442880391511036774637423488429595202630560693493303678303146199258250222711104679

2025-07-10T10:22:28

DS_uluw9723f2n4_0

1

VASP

PBE

null

2.3521

unknown

null

0

CO_1170760177008020381832498

11707601770080203818324988984180109122644076887008162621640425678236752528898571261409991885302844819329474228106595520965452124444301728652340949568943649

5268675866645532334874375680683657511320897839821705303185547631498075952479196454194925429287176004278417332737429897790008262464650044589756926911350573

[ [ -1.8248358386150945, -3.464279618250665, -1.020252058756533 ], [ -3.915515178277442, 0, -1.020252058756533 ], [ 0, 0, -8.02359243 ] ]

[ [ 0, 0, 0 ], [ -2.8701755084462683, -1.7321398091253326, -5.0320482737565335 ], [ -4.419421623342345, -2.6671038424561497, -7.1099563680535525 ], [ -1.3209293935501922, -0.7971757757945157, -2.954140179459514 ] ]

[ true, true, true ]

ErRbS2

A2BC

[ "Er", "Rb", "S" ]

[ 0.25, 0.25, 0.5 ]

[ 37, 68, 16, 16 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-9367" ]

null

data/MD/5093/MD_1148939333525682191955093.json

null

{"alex_mp_file_key": "182176", "alex_mp_id": "mp-9367", "alex_mp_split": "train", "chemical_system": "Er-Rb-S", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 3457.207483001785, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 41.76827239990234, "mp_task_id": "mp-2768735", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11489393335256821919550931410162656974608993941667929412128929353737020890761169505610019214942949205118907204633373710345733232145556740462834281241525965", "id": "MD_1148939333525682191955093"}

PO_1002082747068739259138096

10020827470687392591380969288124007361963037812492542263851902108135524755639222041280402997174427351116228808278834620698347118247395295240838460637149697

2025-07-10T09:44:17

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.089642

CO_5813357144902176707061150

5813357144902176707061150847877037282007602846326096075394945654753961384029564738760252478394412645576094240883798335375268846242754211700445028763564226

4475541640545389391247545111711127227337057018080257349805918601848319681769592331138826914486806339997659170341116112637515439235990584203661800458737136

[ [ 7.44543901, 0, 4.559016525921669e-16 ], [ -4.696567214976002e-16, 7.670076332614325, -0.0486341629829731 ], [ 0, 0, 7.67023052 ] ]

[ [ 3.722719505, 1.9735637940106507, 5.6841131453362275 ], [ 3.7227195049999997, 5.684181050080677, 5.648253251366761 ], [ 3.722719505, 1.9858952825336484, 1.973343105650266 ], [ -3.4689449428356597e-16, 5.665217016450578, 5.629409083021927 ], [ -1.2276222721403424e-16, 2.0048593161637474, 1.9921872739950997 ], [ 3.7227195049999997, 5.696512538603674, 1.937483211680799 ], [ -1.2015981235454388e-16, 1.962358656197098, 5.695389557562951 ], [ -3.4949690914305633e-16, 5.707717676417228, 1.926206799454076 ], [ 5.601347464195894, 0, 3.4298361214698222e-16 ], [ 1.8489938462114612, 0, 3.83511526 ], [ 1.848993846211461, 3.8350381663071627, -0.024317081491486436 ], [ 5.596445163788539, 0, 3.8351152600000002 ], [ 5.596445163788539, 3.8350381663071627, -0.024317081491486207 ], [ 1.8440915458041072, 0, 1.1291804044518473e-16 ] ]

[ true, true, true ]

Hg6Nd2Pr6

Hg3NdPr3

A3B3C

[ "Hg", "Nd", "Pr" ]

[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]

[ 59, 59, 59, 59, 59, 59, 60, 60, 80, 80, 80, 80, 80, 80 ]

14

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003546049" ]

null

data/MD/6930/MD_7856356566016882288936930.json

null

{"alex_mp_file_key": "187136", "alex_mp_id": "alex<agm003546049>", "alex_mp_split": "train", "chemical_system": "Hg-Nd-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 2.755119795476212e-05, "hhi_score": 3099.9999999999995, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.94016647338867, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "7856356566016882288936930006633742235847563744637696086461036269979853854238909779187615463642619032620594465466752962541717230018546308820830265405355860", "id": "MD_7856356566016882288936930"}

PO_1002037293336512747123514

10020372933365127471235148679333731842103375695028746333010442110952328735218704100298899992465011027202960374906654952356364301013359827146647057932167448

2025-07-10T09:47:53

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.024245

CO_8345436376501765867708621

8345436376501765867708621151227904451011811356345195955315472712754600356762134853933432925599126907606463672622923634842792322376738325128624905976081000

436488821531015272866308228652513178888712250613775358911695866998679562752314406811171372886828310400482146145437630805582499434794909047727555356382811

[ [ -2.26121347515672, -4.427567058661123, -1.494291455586577 ], [ -4.971562776348242, 0, -1.494291455586577 ], [ 0, 0, -9.01743207 ] ]

[ [ -3.616388125752481, -2.2137835293305614, -6.003007490586577 ], [ 0, 0, 0 ], [ -5.427329052393518, -3.32235679541338, -8.995372409017557 ], [ -1.805447199111444, -1.105210263247742, -3.010642572155596 ], [ -2.731205744472959, -1.6719163104400376, -8.948041914380772 ], [ -6.313372134046969, -3.864750894783885, -6.047474313166481 ], [ -0.9194041174579932, -0.5628161638772378, -5.9585406680066715 ], [ -4.501570507032004, -2.7556507482210852, -3.057973066792382 ] ]

[ true, true, true ]

Hg4NdSc2Tb

A4B2CD

[ "Hg", "Nd", "Sc", "Tb" ]

[ 0.5, 0.125, 0.25, 0.125 ]

[ 65, 60, 21, 21, 80, 80, 80, 80 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004806785" ]

null

data/MD/7178/MD_2464097458597447459757178.json

null

{"alex_mp_file_key": "593061", "alex_mp_id": "alex<agm004806785>", "alex_mp_split": "train", "chemical_system": "Hg-Nd-Sc-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0032009501811005, "hhi_score": 3205.2973303349345, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.7919807434082, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "2464097458597447459757178956086293437038563163173545488724126154442842294573178720735104977029692335112975299440514098851184346484929566713417303133689419", "id": "MD_2464097458597447459757178"}

PO_1002079214515045302729137

10020792145150453027291370543837592152895553291568375452306658966591595552561483964575080632943218867125301896103773033214162291021479924319173522071922426

2025-07-10T09:52:13

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.052255

CO_1200709091062779883208746

12007090910627798832087463221132192382826053911010840128941927639045302712789346917071282248245795504337717988240638360064131495457528485278171771189521702

1669584318244875199105697015650706806347369869382570972702408825303665992938613218812481598098886785956310962318699178671637969959767308027082858032943539

[ [ 1.5050528792853186, 4.2569323879479475, 2.6068280550000003 ], [ 1.5050528792853186, 4.2569323879479475, -2.6068280549999994 ], [ -3.010105758570637, 4.2569323879479475, 0 ] ]

[ [ -1.1219645846423965e-18, 3.1926992909609617, -6.737144786495001e-17 ], [ 4.440892098500626e-16, 9.578097872882882, 6.661338147750939e-16 ], [ 0, 0, 0 ], [ 2.220446049250313e-16, 6.385398581921921, 4.440892098500626e-16 ] ]

[ true, true, true ]

CeInLuZn

ABCD

[ "Ce", "In", "Lu", "Zn" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 58, 71, 30, 49 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001370963" ]

null

data/MD/0116/MD_1340654780603700794170116.json

null

{"alex_mp_file_key": "258984", "alex_mp_id": "alex<agm001370963>", "alex_mp_split": "train", "chemical_system": "Ce-In-Lu-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0060439645226761, "hhi_score": 2686.5405503624, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 61.14797592163086, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "13406547806037007941701167983582037673853509532476505057698808160785891013892136677582305448636978242852542367121146691053351217128792032753392303339321805", "id": "MD_1340654780603700794170116"}

PO_1002060442049169674643474

10020604420491696746434743729128940565324400350126005268072634040216680245142039746365820551689943719836486293740178313632854636183410462501625603527970459

2025-07-10T09:52:14

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.074693

CO_1103840334798913161859316

11038403347989131618593163191304801922627399842244317143983418371172058455933979822917770430684536734249657578516701040530978597050431396732591169728334629

11266616369210372761062633142407333248573758900152824480464473587264136233638696182331398371136699130707750686326904772344765874316261844066853966609898579

[ [ 4.67806667, 0, 2.8644896868067085e-16 ], [ -4.365643007518818e-16, 7.1296360886393515, 4.1162973150000015 ], [ 4.365643007518818e-16, -7.1296360886393515, 4.116297314999998 ] ]

[ [ -1.4552143358396062e-16, 2.376545362879784, 4.116297315 ], [ 1.4552143358396062e-16, -2.3765453628797837, 4.116297314999999 ], [ 2.339033335, -1.0579801919249078e-51, 1.4322448434033542e-16 ], [ 1.1506923503690941e-32, 3.0414181924851997e-16, 6.108387221559148 ], [ 1.1264408896541858e-16, -1.8396175786168838, 1.0621037042204253 ], [ 3.2392021178646324e-16, -5.290018510022467, 5.178401019220424 ], [ 2.339033335, 1.1598694040456209e-16, 3.3476231651088058 ], [ 2.3390333350000003, -4.230509385357857, 2.442485732445596 ], [ 2.339033335, -2.8991267032814942, 6.558783047445596 ] ]

[ true, true, true ]

Br6Pb3

Br2Pb

A2B

[ "Br", "Pb" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 82, 82, 82, 35, 35, 35, 35, 35, 35 ]

9

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003267397" ]

null

data/MD/7950/MD_6206773399776521302467950.json

null

{"alex_mp_file_key": "154563", "alex_mp_id": "alex<agm003267397>", "alex_mp_split": "train", "chemical_system": "Br-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 4020.716714622025, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.39059829711914, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "6206773399776521302467950942095831414572322133871866717048296629540889694248993026002694049354334415410084225049384884439899604522960592753501895777823604", "id": "MD_6206773399776521302467950"}

PO_1002065719832304319248554

10020657198323043192485548830486135850100037909863317345483764029432427127176949578313225553840446379120501166545346456545507584354342582841545753346538547

2025-07-10T09:53:36

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.065909

CO_1176928720331790953656370

11769287203317909536563709116026659634991015766556782558186458473183524446742945890085370853149298365180273156014614280550087223047047745276705847365800432

37895076801908801610953073189449023877603657999973169418445680112611076084960142051027718359664643783641197270177040159690628784780866410569672427156724

[ [ 1.3300036753733584, 3.7618184714381324, 2.3036339400000005 ], [ 1.3300036753733584, 3.7618184714381324, -2.3036339399999997 ], [ -2.6600073507467163, 3.7618184714381324, 0 ] ]

[ [ 2.220446049250313e-16, 5.642727707157198, 4.440892098500626e-16 ], [ 0, 0, 0 ], [ 0, 2.8213638535785988, 4.777993489746279e-16 ], [ 2.220446049250313e-16, 8.464091560735797, 5.551115123125783e-16 ] ]

[ true, true, true ]

HfIrNiZr

ABCD

[ "Hf", "Ir", "Ni", "Zr" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 72, 40, 28, 77 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001357297" ]

null

data/MD/4213/MD_2115782743004650636014213.json

null

{"alex_mp_file_key": "567361", "alex_mp_id": "alex<agm001357297>", "alex_mp_split": "train", "chemical_system": "Hf-Ir-Ni-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001014956602069, "hhi_score": 4875.82064920507, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 177.61756896972656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "2115782743004650636014213932095577043720256362539847880295970133868105081633337482288003555658698220435044191281323688502837652434292138854244358008093299", "id": "MD_2115782743004650636014213"}

PO_1002063709445858806436392

10020637094458588064363927035114325246559521946441138503911021520384273605586233805703178451554522793300359366283311554176553847660070771487145775761993676

2025-07-10T09:53:37

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.003812

CO_8218742088736457487724044

8218742088736457487724044091945273653805825774955629651960898419957153954534883731079899167509623270768650868186973105674839779512156092839745384715760715

931168479645535088753345988816535071039593584976972124525364591081321301264835727900306099178929127720174844763905397360331567330161127796062751589787598

[ [ 6.447707513696429, 0, 1.9826085534107691 ], [ 3.2238537581419062, 5.842327651339454, 0.991304277663848 ], [ 0, 0, 7.65414892 ] ]

[ [ 3.223853757714028, 3.9100253372060116, 4.818378737346844 ], [ 6.447707514124307, 1.9323023141334426, 5.809683013727773 ], [ 3.2238537568482144, 0, 4.818378736705385 ], [ 0, 0, 0 ], [ 3.2238537572798656, 1.9493428648872106, 0.9913042770251842 ], [ 6.447707514558469, 3.892984786452244, 1.982608554049433 ], [ 8.149256076677519, 3.84219223250754, 3.9955970219211094 ], [ 4.658279696338443, 0, 7.598623310926998 ], [ 1.5223051951608162, 2.0001354188319143, 6.632464729153508 ], [ 4.92540231942141, 2.0001354188319143, 3.004292744913526 ], [ 1.7894278173579852, 0, 2.0381341624837717 ], [ 4.746158952416925, 3.84219223250754, 7.6237690061610905 ] ]

[ true, true, true ]

K3S6Sc2Tm

A6B3C2D

[ "K", "S", "Sc", "Tm" ]

[ 0.25, 0.5, 0.16666666666666666, 0.08333333333333333 ]

[ 19, 19, 19, 69, 21, 21, 16, 16, 16, 16, 16, 16 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004642121" ]

null

data/MD/8707/MD_9302652627171917046628707.json

null

{"alex_mp_file_key": "260847", "alex_mp_id": "alex<agm004642121>", "alex_mp_split": "train", "chemical_system": "K-S-Sc-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 2.124483676435521e-05, "hhi_score": 3456.650151247531, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.943029403686523, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9302652627171917046628707041598085621420187539505299247316523767949950628081389712299033259369818048605127205570740308041764741390740815451714338552228234", "id": "MD_9302652627171917046628707"}

PO_1002043913174550236578860

10020439131745502365788607898676654271209963840926904289921019414014563078822182806991302396237179246286771504309817399625138504808077768581771004810975232

2025-07-10T09:54:15

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.05536

CO_6171904321549119832150377

61719043215491198321503777173680341916753606713473774359674179753035485312514134993607329870727077465238040796334836775188937585286753558665946592255807

9301098196303908764392746974514779516379410580063788393070862267049607771536141229611835535357556049372930935900379410773758401963288707741595412843777462

[ [ 4.134156183094336, 0, -0.905954884776676 ], [ 0.5254606033115491, -8.614725668204473, 2.3978414804710924 ], [ -4.134156183094336, 0, -8.979747995223324 ] ]

[ [ -0.9224673916480985, -7.679148111271794, -4.209507939400432 ], [ 1.6354446442755182, -4.8084026876290835, -2.422656197601979 ], [ 1.4479279949596475, -0.9355775569326787, -3.2783534601284745 ], [ 0.08476503276419273, -2.09025972053454, 0.3868093216940738 ], [ 0.44069557054735703, -6.524465947669933, -7.874670721222982 ], [ -1.1099840409639683, -3.80632298057539, -5.065205201926928 ], [ -2.067078091547168, 0, -9.432725437611662 ], [ 1.0472926867530448, -5.74315044546965, -5.106578086575158 ], [ -0.5218320834414955, -2.871575222734825, -2.381283312953749 ], [ -1.8043477898913935, -4.3073628341022365, -8.233804697376115 ], [ 0.771896993011416, -1.4711230910927224, -6.3632948831289715 ], [ -0.2464363896998672, -7.143602577111751, -1.1245665163999357 ] ]

[ true, true, true ]

Br3La6P2Zn

A6B3C2D

[ "Br", "La", "P", "Zn" ]

[ 0.25, 0.5, 0.16666666666666666, 0.08333333333333333 ]

[ 57, 57, 57, 57, 57, 57, 30, 15, 15, 35, 35, 35 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004597253" ]

null

data/MD/5448/MD_9726630169928745949525448.json

null

{"alex_mp_file_key": "198281", "alex_mp_id": "alex<agm004597253>", "alex_mp_split": "train", "chemical_system": "Br-La-P-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -1.3661839883295444e-07, "hhi_score": 3896.592067788639, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.620704650878906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9726630169928745949525448634028664268534214438636368103336721486957843699397582936802035601605947191453716036737014880421464051602946359620072487662317178", "id": "MD_9726630169928745949525448"}

PO_1002083909289612257081163

10020839092896122570811637282385510505851886921611335555116042803850537685224223645202692484805343358806200444109119890452626962882368264706497515686605143

2025-07-10T09:57:58

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_1001686991898851532649221

10016869918988515326492219347161747415390019170326706503001635073375477166554388989604434562250198693340544714447221189943328896447134204708190426433835630

11109388016020900465404050149818806633513612990246875887351430312851926717329445764001736100291721693199458465577478915590889964784350286418127988292832261

[ [ 4.93142518, 0, 3.01962703096083e-16 ], [ -3.136610743949041e-16, 5.122474081723598, 2.957461790000001 ], [ 3.136610743949041e-16, -5.122474081723598, 2.957461789999999 ] ]

[ [ 1.4153770695343688, -1.7074913605745334, 2.9574617899999995 ], [ 3.5160481104656314, 1.7074913605745317, 2.9574617900000004 ], [ 0, 0, 0 ], [ 1.0200625368848992, 0.7559226806440981, 1.3092964894692412 ], [ 1.0200625368848992, 0.7559226806440977, 4.60562709053076 ], [ 1.020062536884899, 3.610628720435401, 2.957461790000001 ], [ 3.9113626431151003, -0.7559226806440986, 4.605627090530758 ], [ 3.9113626431151, -0.7559226806440984, 1.309296489469241 ], [ 3.9113626431151007, -3.6106287204354017, 2.9574617899999995 ] ]

[ true, true, true ]

CoF6Rb2

A6B2C

[ "Co", "F", "Rb" ]

[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]

[ 37, 37, 27, 9, 9, 9, 9, 9, 9 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002148330" ]

null

data/MD/0661/MD_1099433884714194448040661.json

null

{"alex_mp_file_key": "64585", "alex_mp_id": "alex<agm002148330>", "alex_mp_split": "train", "chemical_system": "Co-F-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.00668566501735, "hhi_score": 3942.656759843197, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 17.77720069885254, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "10994338847141944480406618749632421453422314290271369813435572855841521895433825607523487548705896311585342722160008107816378273808742358174621000119618211", "id": "MD_1099433884714194448040661"}

PO_1002061352301281840769710

10020613523012818407697109661264343744940739301407707292462634617274716773169617154142382911060376547268109886065119990134377055939759903374685320452196343

2025-07-10T10:22:31

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.041936

CO_7376278560458919600618525

7376278560458919600618525945872995269354250784466860963937647569558283592574341902387775384793425434134890163422494480949682242972550393476080672445477204

961665200650455162942577952011339827254716277782584730063456579028624196352199142351582995788909686263126271991800114519512786148298814289988718093402385

[ [ 3.37857923, 0, 2.0687831198426148e-16 ], [ -2.0687831198426148e-16, 3.37857923, 2.0687831198426148e-16 ], [ 0, 0, 6.9487451 ] ]

[ [ 0, 0, 5.180741070994049 ], [ 0, 0, 1.768004029005951 ], [ 1.689289615, 1.689289615, 2.0687831198426148e-16 ], [ 1.689289615, 1.689289615, 3.47437255 ] ]

[ true, true, true ]

CuLu2Pt

A2BC

[ "Cu", "Lu", "Pt" ]

[ 0.25, 0.5, 0.25 ]

[ 71, 71, 29, 78 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001118680" ]

null

data/MD/1708/MD_7103349835035652933981708.json

null

{"alex_mp_file_key": "179758", "alex_mp_id": "alex<agm001118680>", "alex_mp_split": "train", "chemical_system": "Cu-Lu-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -0.000135213064136, "hhi_score": 4856.315523100282, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 108.02571105957033, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "7103349835035652933981708037519150010239715319764967374654817359910957214317441354904133938414900119198126567761353703163687345277352135692883478677026574", "id": "MD_7103349835035652933981708"}

PO_1002073704092303019644509

10020737040923030196445090445179822606530367188500581533776836552272337116724107093800688933996646733329294020092906566623578493301727910255414887507528771

2025-07-10T10:30:18

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.015475

CO_1050687394578228795946596

10506873945782287959465968375138211144328911447514108231199325738749113816336531615818653158490165991554129961359649092813451799456377811076819325270931537

12624146600291213663853713928851901577139066795624108790028900278372538202896117118630332985865827766501095041607804433630640214964608641204114798966534483

[ [ 1.698918220032055, 4.805266376264179, 2.9426126750000003 ], [ 1.698918220032055, 4.805266376264179, -2.9426126749999995 ], [ -3.3978364400641095, 4.805266376264179, 0 ] ]

[ [ -0.8494591100160274, 12.013165940660446, 1.4713063375000002 ], [ 1.6989182200320547, 4.8052663762641785, 2.220446049250313e-16 ], [ -2.548377330048082, 7.207899564396269, 1.4713063375 ], [ 0.8494591100160274, 9.610532752528357, 1.4713063375000002 ], [ 1.6989182200320547, 12.013165940660446, 4.440892098500626e-16 ], [ 0.8494591100160278, 9.610532752528359, -1.4713063374999995 ], [ 0, 7.207899564396268, 7.707848442839448e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AlLi7

A7B

[ "Al", "Li" ]

[ 0.125, 0.875 ]

[ 3, 3, 3, 3, 3, 3, 3, 13 ]

8

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003299768" ]

null

data/MD/0197/MD_3778099548874542295360197.json

null

{"alex_mp_file_key": "21409", "alex_mp_id": "alex<agm003299768>", "alex_mp_split": "train", "chemical_system": "Al-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 3.3764496840141874e-05, "hhi_score": 3057.448812434756, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 24.867904663085938, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "3778099548874542295360197791339094807693731666863669486936714627166392216670906013770240933305498435811900830693870795799326924764299020294073640137135320", "id": "MD_3778099548874542295360197"}

PO_1002023984718184969754134

10020239847181849697541341615240713496651914861225480446195000497972166275631310575036115680172764047334719600577583901347578558887851138225666137902305705

2025-07-10T10:34:07

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.097919

CO_5602382664098885590507237

5602382664098885590507237220919443188851239322812953539622605634721461659797000131062838485922002326416464778594772068159230916057306046726912726037908775

8788328067374531561075151723210230249363980443768375304963552121436810700765990657061006217982166958295941310483656833781425218729223458973755922563249099

[ [ 0.49799047286126147, -3.5091610500270374, 1.3285472139948853 ], [ 3.544320214947775, 0, -1.3285472139948853 ], [ -0.49799047286126147, 3.5091610500270374, 4.063524416005115 ] ]

[ [ 0, 0, 0 ], [ 1.0105776719522592, -0.8772902625067593, 2.696035815 ], [ 2.533742542995516, 0.8772902625067593, 1.3674886010051148 ], [ 2.4211398708154563, -1.2938260298392752, 1.0670853313558941 ], [ 1.1231803441323187, 1.2938260298392752, 2.9964390846492206 ] ]

[ true, true, true ]

Be2Ni2Y

A2B2C

[ "Be", "Ni", "Y" ]

[ 0.4, 0.4, 0.2 ]

[ 39, 4, 4, 28, 28 ]

5

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002911946" ]

null

data/MD/2619/MD_3297694335775595591142619.json

null

{"alex_mp_file_key": "312538", "alex_mp_id": "alex<agm002911946>", "alex_mp_split": "train", "chemical_system": "Be-Ni-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 1.154114918646948e-06, "hhi_score": 2136.8547015341424, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 111.55926513671876, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "3297694335775595591142619497907630449631136228926923853153807803269322392117349906550680090101565835056669229156715802791692022099927556839479909811000233", "id": "MD_3297694335775595591142619"}

PO_1002031522994666081853173

10020315229946660818531736498143189746359982410529150339149181638779670961687815044318144892686746459051492795413086267411923654971863483608317205914117472

2025-07-10T10:34:07

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.035151

CO_8001019236448012100076045

8001019236448012100076045632821969302325357135344482842428586456443481944548647134639490086893853865096456320105489103893218384764434337500621239399938296

4258599445570009081021233475199337414301567990673306299767796825018786054726321839794410308135256926218722619919461597317236656737594443698243198564739011

[ [ 4.12284373, 0, 2.524513688664617e-16 ], [ -7.11397624283736e-16, 11.618004877472243, -3.661143007465331 ], [ 0, 0, 12.27068877 ] ]

[ [ 3.0921327974999993, 3.632174855720097, 10.671394820490878 ], [ 1.0307109324999995, 7.985830021752147, -2.061849057956209 ], [ 3.0921327974999997, 1.8968928011137702, 6.388421909410319 ], [ 1.0307109324999992, 9.721112076358473, 2.221123853124349 ], [ 3.0921327974999993, 6.110986915915283, 1.7347718535892258 ], [ 1.0307109324999995, 5.507017961556961, 6.874773908945443 ], [ 3.0921327974999993, 10.514312770560085, 7.1090968051206955 ], [ 1.0307109325, 1.1036921069121568, 1.500448957413974 ], [ 3.0921327974999993, 4.459601030490256, 5.162327734381084 ], [ 1.0307109324999995, 7.158403846981988, 3.4472180281535856 ], [ 3.0921327974999993, 10.27116349660113, -2.381377984814714 ], [ 1.0307109325, 1.346841380871115, 10.990923747349383 ], [ 3.0921327974999993, 10.629274787703455, 3.9258786710352256 ], [ 1.0307109325, 0.9887300897687885, 4.683667091499443 ], [ 3.0921327974999993, 8.422294531908731, 0.15927573747425539 ], [ 1.0307109324999997, 3.195710345563512, 8.450270025060412 ], [ 3.0921327974999993, 6.218700924535791, 9.102189340114531 ], [ 1.0307109324999997, 5.399303952936452, -0.4926435775798618 ], [ 3.0921327974999997, 2.988051636724207, 1.385933950428148 ], [ 1.0307109324999995, 8.629953240748035, 7.223611812106521 ] ]

[ true, true, true ]

Bi6Ho2Se12

Bi3HoSe6

A6B3C

[ "Bi", "Ho", "Se" ]

[ 0.3, 0.1, 0.6 ]

[ 67, 67, 83, 83, 83, 83, 83, 83, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]

20

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003578171" ]

null

data/MD/5327/MD_3826814799808897553255327.json

null

{"alex_mp_file_key": "464964", "alex_mp_id": "alex<agm003578171>", "alex_mp_split": "train", "chemical_system": "Bi-Ho-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 4087.346996541301, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.54371452331543, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "3826814799808897553255327480313632583844390155373137791979671919397848529153481296298821268012237617464508310843562731819896856361168855590938542748335827", "id": "MD_3826814799808897553255327"}

PO_1002021615581121961848814

10020216155811219618488148083219837893697397536596988819502458105600967405634160052341690676215688408133783560233271167414248410343500396845958224731625139

2025-07-10T10:38:08

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.099571

CO_8369459409614699554808680

8369459409614699554808680088199664145687428756980957475067687558608180656626727607952767712578690072529965291070342952849749208912697096519866463413750091

9031482364312865967495924609993402217221517248101255289597451557415264746804861959680260145940954727639274152016110648716281921601672892971317038896174425

[ [ 0.17910658503935978, -3.166949157934659, 0.1697765661317787 ], [ -3.172009794711786, 0, 0.1697765661317787 ], [ 0, 0, -3.17655005 ] ]

[ [ 0, 0, 0 ], [ -1.496451604836213, -1.5834745789673295, -1.4184984588682212 ] ]

[ true, true, true ]

NbV

AB

[ "Nb", "V" ]

[ 0.5, 0.5 ]

[ 41, 23 ]

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002029841" ]

null

data/MD/9504/MD_1310286394997247337839504.json

null

{"alex_mp_file_key": "406506", "alex_mp_id": "alex<agm002029841>", "alex_mp_split": "train", "chemical_system": "Nb-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0020172714471662, "hhi_score": 6887.673589628155, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 202.78358459472656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "1310286394997247337839504707622085060229703644193009653811655819586610238451312075819762302477261993285369718702737675816692689707910552686075419074536283", "id": "MD_1310286394997247337839504"}

PO_1002069014466982572798345

10020690144669825727983452218127929410585826257635584180377586992946373384900704768164016943221655469358176010686809044657211614359160152906835885369385334

2025-07-10T10:41:51

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.072935

CO_9520246515503097352133741

9520246515503097352133741623283728153757825192060178174168255004997651757672632443924048264078813532982367005330895119743376310256062309043161880006037581

3123429401911866172057928293995301703250029806291800638228247871604679620378162459699390598170605036817536882193923867401781185663971236899864970146060515

[ [ 4.907496465260968, 0, -1.3993153527761066 ], [ 0.4209320297811572, -6.664147449217715, 1.4762379646360315 ], [ -4.907496465260968, 0, -7.905808377223893 ] ]

[ [ -1.77934959842409, -3.660286385198029, -6.240303043806895 ], [ 2.0772368278246534, -6.472251990588001, -2.020109410743023 ], [ 1.283078713445346, -4.537422472086183, -4.805277170134313 ], [ 0.21190589232521273, -1.5394673088189421, -8.561954997558189 ], [ -0.8621466836641881, -2.1267249771315333, -3.023608595229655 ], [ -1.6563047980434962, -0.19189545862971483, -5.808776354620944 ], [ 2.2002816282052455, -3.003861064019686, -1.5885827215570743 ], [ 0.20902613745594378, -5.124680140398773, 0.7330692321942197 ], [ 1.0371355008438286, -1.7565511122795159, -5.66781734321563 ], [ -0.6162034710626721, -4.9075963369382, -2.161068422148339 ], [ 2.453748232630484, 0, -0.6996576763880533 ] ]

[ true, true, true ]

AuEr8Hg2

A8B2C

[ "Au", "Er", "Hg" ]

[ 0.09090909090909091, 0.7272727272727273, 0.18181818181818182 ]

[ 68, 68, 68, 68, 68, 68, 68, 68, 80, 80, 79 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003531894" ]

null

data/MD/5950/MD_1325248797011463650555950.json

null

{"alex_mp_file_key": "352315", "alex_mp_id": "alex<agm003531894>", "alex_mp_split": "train", "chemical_system": "Au-Er-Hg", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0011706311665658, "hhi_score": 2886.3723644001475, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 64.92034149169922, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "13252487970114636505559500895581515721199011136175339324169811925618214758209928945350560313022488960637088039155426832202123283327250394035667858922570517", "id": "MD_1325248797011463650555950"}

PO_1002034553708947487632166

1002034553708947487632166749977790840923154091248302080805640297052874540821024143077904015053080221404648921426748728500278666032161129003927245893187340

2025-07-10T10:41:51

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.064876

CO_4520687257947492280788801

4520687257947492280788801908462584719413914184351827405065086499989325849143114186785251840520243143178308139327769154083312564246510927167504109455185899

11492097779108765910392186824586753083365943172090843486798361152160801785380409826406217679448176798143057440691875529539572706143019396464139588445124028

[ [ 3.21157472, 0, 1.9665223505352788e-16 ], [ -1.9665223505352788e-16, 3.21157472, 1.9665223505352788e-16 ], [ 0, 0, 11.27073691 ] ]

[ [ 1.60578736, 1.60578736, 5.635368455 ], [ 1.60578736, 1.60578736, 9.302877065421434 ], [ 1.60578736, 1.60578736, 1.9678598445785667 ], [ 0, 0, 0 ], [ 0, 0, 7.375388662332379 ], [ 0, 0, 3.89534824766762 ] ]

[ true, true, true ]

Au3MgZr2

A3B2C

[ "Au", "Mg", "Zr" ]

[ 0.5, 0.16666666666666666, 0.3333333333333333 ]

[ 12, 40, 40, 79, 79, 79 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003438457" ]

null

data/MD/3116/MD_2805526129399943004033116.json

null

{"alex_mp_file_key": "180592", "alex_mp_id": "alex<agm003438457>", "alex_mp_split": "train", "chemical_system": "Au-Mg-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001806470696691, "hhi_score": 1350.734470709945, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 112.82437896728516, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "2805526129399943004033116999711208271222110389639171541037241632444964653125467510719298799472374847137585590914716091878075038754454120162914151375659442", "id": "MD_2805526129399943004033116"}

PO_1002292610594819059874185

10022926105948190598741857306628037954302990380409878298417593355781621575992208761920453786562890586885384005115112400158515512636778367688368260677302342

2025-07-10T10:44:59

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.054367

CO_1180177422153873281887161

11801774221538732818871616786263317685967896854503040868149223265883456264914240492228727087060291834575183808403776266553092428172245910916203932335167019

13201940263081086437655194258456561285782085559703679192922417782926744926609680487256327906180735253304061534068137114399405021277803541019133089272746182

[ [ 7.018389492959762, 0, 2.1397767111805113 ], [ 3.5091947469378755, 6.368076279856447, 1.0698883556507814 ], [ 0, 0, 8.51073751 ] ]

[ [ 5.121761322470269, 0, 4.241339941793799 ], [ 1.6089489121864176, 2.1151560905889792, 3.161401799918973 ], [ 1.8966281704894923, 0, 6.409174279386712 ], [ 5.118143658820047, 4.252920189267467, 4.231290155529547 ], [ 8.91863532771122, 4.252920189267467, 8.55900077691232 ], [ 5.40944058107759, 2.1151560905889792, 7.489112421301746 ], [ 0, 0, 4.255368755 ], [ 3.5091947115426207, 2.1508160441409196, 5.3252570999118145 ], [ 7.018389528355016, 4.2172602357155275, 6.3951454769194775 ], [ 7.018389458019911, 2.1147875063339012, 2.139776700501728 ], [ 3.509194781877727, 4.253288773522546, 1.0698883663295649 ] ]

[ true, true, true ]

I2IrLa6Rh2

A6B2C2D

[ "I", "Ir", "La", "Rh" ]

[ 0.18181818181818182, 0.09090909090909091, 0.5454545454545454, 0.18181818181818182 ]

[ 57, 57, 57, 57, 57, 57, 77, 45, 45, 53, 53 ]

11

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004588062" ]

null

data/MD/9058/MD_8211580895773198685359058.json

null

{"alex_mp_file_key": "490173", "alex_mp_id": "alex<agm004588062>", "alex_mp_split": "train", "chemical_system": "I-Ir-La-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 4.806246420994876e-05, "hhi_score": 4845.979866983894, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.528324127197266, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "8211580895773198685359058839644083953442035406889539257221256078879042022725650751830124918151375804897618154069785775850030707822409742896013541768323678", "id": "MD_8211580895773198685359058"}

PO_1002291440305691096847324

10022914403056910968473244494437788676751149492722186376073739853924039342360988081187182211711664144597366325273644332173831249186235636639899440474910874

2025-07-10T10:45:02

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.038809

CO_1233553208741261524726341

12335532087412615247263410689927082401323638414091362563552302943595101942429778756236922513332588079371899266947965449896421122609133329719916481801743213

8706965815077939129462961433600221820422773789322710471957923516379850365608119952792605119651704598110436828245031085302574181490574740901395496683457399

[ [ 4.53058713, 0, 2.7741845135063465e-16 ], [ -2.887667970574005e-16, 4.71591968, 2.887667970574005e-16 ], [ 0, 0, 4.80134506 ] ]

[ [ 2.265293565, 2.35795984, 2.830926242040176e-16 ], [ 2.265293565, 0, 2.40067253 ], [ 0, 0, 0 ], [ -1.4438339852870025e-16, 2.35795984, 2.40067253 ] ]

[ true, true, true ]

InLiPbSm

ABCD

[ "In", "Li", "Pb", "Sm" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 3, 62, 49, 82 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005188899" ]

null

data/MD/3603/MD_8138738228806122424193603.json

null

{"alex_mp_file_key": "589641", "alex_mp_id": "alex<agm005188899>", "alex_mp_split": "train", "chemical_system": "In-Li-Pb-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -6.589658229061515e-07, "hhi_score": 2290.466682939754, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 37.55628967285156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmmm", "hash": "8138738228806122424193603468314176223678431605506802651968481987802144369754808369752329205765683778922690638816911259294440777621808401150567613713537701", "id": "MD_8138738228806122424193603"}

PO_1002206182638843341689457

10022061826388433416894576714533781104064170824020698352053163680168696773111594980309854486450300282957943025619214765393189419943498183834856783103637149

2025-07-10T10:48:44

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.020325

CO_6835373770647027039592867

6835373770647027039592867359699302619367412715234480132458633213232340591349793404937850822580240060857984045813112262417565628114484596860113520143358486

4600286851254608656976063420851989622443135901516224866413439644971462830787915093032933755496246590456563489403120518349605071850244539441296727403082021

[ [ 4.585328538759554, 0, 0.6428049279136122 ], [ 1.9214078215816293, 5.730967831275803, 0.6448088947391466 ], [ 0, 0, 6.32469914 ] ]

[ [ 2.149918750981269, 5.238986822974031, 4.881427177205199 ], [ 4.356817609359914, 0.49198100830177244, 2.7308857854475597 ], [ 3.7059527476880842, 1.8922429351756807, 6.424785887600502 ], [ 2.800783612653099, 3.838724896100122, 1.187527075052256 ] ]

[ true, true, true ]

Br4

Br

A

[ "Br" ]

[ 1 ]

[ 35, 35, 35, 35 ]

4

1

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002042431" ]

null

data/MD/6928/MD_3265485197880248495856928.json

null

{"alex_mp_file_key": "218062", "alex_mp_id": "alex<agm002042431>", "alex_mp_split": "train", "chemical_system": "Br", "dft_bulk_modulus": NaN, "dft_mag_density": 2.77450221984403e-05, "hhi_score": 6900.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 1.888665795326233, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "3265485197880248495856928947034867237979557370903226497056878787883859364322977791024476647597314010405163405913178308703934411337003193296298654451394474", "id": "MD_3265485197880248495856928"}

PO_1002257288357425840228120

10022572883574258402281207195232650595312079665423220927558700526410389891911245506635071548859476149050277619933291442134059634270514650317646642931828089

2025-07-10T11:31:49

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.037825

CO_3273799283961114916404572

3273799283961114916404572412356696971598100331608499860015717763924478834827519448607667169303539000407413354881722020336989649805852151866178407032577108

9540336840047778710503555641504335312042060258427366424141617519491400901557040741121037320782307448525124994367374935318649062791711634817473271411021271

[ [ 4.15887198, 0, 2.5465746291853074e-16 ], [ -2.0762032051008332, 6.76705889139095, 4.334268188050922e-16 ], [ 0, 0, 10.86102414 ] ]

[ [ 0, 0, 5.43051207 ], [ 0, 0, 0 ], [ 0.119631450445804, 6.375547586382437, 8.145768105 ], [ 1.9630373244533625, 0.39151130500851344, 2.715256035 ], [ -0.5279664327829374, 3.2408657011118707, 2.7152560350000003 ], [ 2.610635207682104, 3.5261931902790797, 8.145768105 ], [ 2.0639374770874293, 1.9117969961130927, 0.7634252967692906 ], [ 0.01873129781173733, 4.855261895277858, 10.09759884323071 ], [ 0.01873129781173733, 4.855261895277858, 6.1939373667692905 ], [ 2.0639374770874293, 1.9117969961130927, 4.66708677323071 ], [ 0.03563552492459218, 1.0974748439468929, 8.145768105 ], [ 2.0470332499745743, 5.669584047444057, 2.7152560350000003 ] ]

[ true, true, true ]

Cu2Se6Sm2Sn2

CuSe3SmSn

A3BCD

[ "Cu", "Se", "Sm", "Sn" ]

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ 62, 62, 29, 29, 50, 50, 34, 34, 34, 34, 34, 34 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002268748" ]

null

data/MD/2272/MD_3476320651520232738472272.json

null

{"alex_mp_file_key": "550683", "alex_mp_id": "alex<agm002268748>", "alex_mp_split": "train", "chemical_system": "Cu-Se-Sm-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 2109.6601205276247, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 25.733049392700195, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "3476320651520232738472272699171024588149898787163467077397905889173542906789053922246746739115853112322472429367249030064823571201256875953966781791136743", "id": "MD_3476320651520232738472272"}

PO_1002214302739234058751109

10022143027392340587511097977702294650484845684607480139513879266190050769813175767917010613480757737452090949953442905551030266539242828989476151080741941

2025-07-10T11:31:51

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.024437

CO_1287884978690853235378356

12878849786908532353783563280234477367404293329021327217224889180488899318126740462213005409587859740321400281188519635121496277988470524955786212717037549

11867912148569810139592686279238566557422250723203435517096415953537302128508002906999554531231065337404978472906198812366433235297303012963641957131936121

[ [ 3.1781721912905683, -5.34187266990139, 0.5541091214345351 ], [ -6.215817090208825, 0, 0.5541091214345351 ], [ 0, 0, -11.72805794 ] ]

[ [ 0.05257486224342574, -3.564508181947796, -11.173948818565464 ], [ -3.0902197611616815, -1.7773644879535937, 0.554109121434535 ], [ 0, 0, 0 ], [ 1.6138171775927839, -4.452305411170007, -5.309919848565465 ], [ -4.651462076511041, -0.8895672587313824, -5.309919848565465 ], [ -1.5188224494591283, -2.670936334950695, -5.309919848565465 ], [ -2.3208583267256286, -0.44551554604955784, -2.660199716996421 ], [ -0.7558935104308205, -1.3292820652486956, -8.508605886981469 ], [ -0.7167865721926275, -4.896357123851832, -7.959639980134509 ], [ 0.8037881427264415, -2.222339329651504, -2.660199716996421 ], [ -2.2817513884874354, -4.0125906046526945, -2.1112338101494608 ], [ -3.841433041644698, -3.1195333402498853, -7.959639980134509 ] ]

[ true, true, true ]

La2Nd3TbTm6

A6B3C2D

[ "La", "Nd", "Tb", "Tm" ]

[ 0.16666666666666666, 0.25, 0.08333333333333333, 0.5 ]

[ 57, 57, 65, 60, 60, 60, 69, 69, 69, 69, 69, 69 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004655495" ]

null

data/MD/7430/MD_4009056999772582192147430.json

null

{"alex_mp_file_key": "244579", "alex_mp_id": "alex<agm004655495>", "alex_mp_split": "train", "chemical_system": "La-Nd-Tb-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -7.283402381062188e-06, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.41407775878906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4009056999772582192147430473866817381974810629208623831557254783205498142602620526835334074144018559076058475608928451762158832621801889819009402455852844", "id": "MD_4009056999772582192147430"}

PO_1002240653569756379527879

10022406535697563795278791015489567261392043962013704275361787412938627720315055704336694846145440168632947918031015177249894731723608150590838711216992545

2025-07-10T09:27:11

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.002341

CO_1415729246286177386098166

1415729246286177386098166184302046570779917467914480687091607020746670921901179440154579681528170401409609304776154587296659123014044619824057516407560538

8881888750233259442501299770111092261342139818272040948838975443844370992123861427557528336548463747220815407349828573032791387666995975883351629849921021

[ [ -3.945054180000001, -6.833034278371976, -9.662595947999773e-16 ], [ -3.945054179999999, 6.833034278371976, 4.831297973999887e-16 ], [ 0, 0, -14.70112408 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -7.35056204 ], [ -3.9450541800000005, 2.277678092790658, -3.67528102 ], [ -3.9450541800000005, -2.277678092790658, -11.02584306 ], [ -3.9450541800000005, -2.277678092790658, -3.6752810200000003 ], [ -3.9450541800000005, 2.277678092790658, -11.02584306 ], [ -2.5574250833853154, -4.249129745682634, -1.9896607177965377 ], [ -2.9315415145700703, -0.09023021764590154, -1.9896607177965357 ], [ -2.5574250833853145, 4.249129745682633, -9.340222757796539 ], [ -4.95856684542993, 0.09023021764590117, -12.711463362203462 ], [ -1.5439124179553858, -2.4936743150434397, -5.360901322203463 ], [ -4.958566845429929, -0.09023021764590225, -5.360901322203463 ], [ -1.5439124179553858, 2.4936743150434393, -12.711463362203462 ], [ -5.332683276614686, -4.249129745682633, -5.360901322203463 ], [ -2.9315415145700716, 0.09023021764589972, -9.340222757796537 ], [ -6.346195942044615, -2.493674315043439, -1.9896607177965377 ], [ -6.346195942044615, 2.493674315043439, -9.340222757796539 ], [ -5.332683276614685, 4.249129745682633, -12.711463362203462 ] ]

[ true, true, true ]

Br12Pr2Rb2Sr2

Br6PrRbSr

A6BCD

[ "Br", "Pr", "Rb", "Sr" ]

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

[ 37, 37, 38, 38, 59, 59, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]

18

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005070274" ]

null

data/MD/9281/MD_8593810943895431019469281.json

null

{"alex_mp_file_key": "572083", "alex_mp_id": "alex<agm005070274>", "alex_mp_split": "train", "chemical_system": "Br-Pr-Rb-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 1.381690063323319e-05, "hhi_score": 5697.498485826129, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 5.302419185638428, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-31c", "hash": "8593810943895431019469281508062663051259665111944603350428936779945595094856928693022694336186580852492570022396591218251186706745349101360701612578333108", "id": "MD_8593810943895431019469281"}

PO_1002254754111068455355867

10022547541110684553558677495233824410710909280123636811174243521109292177125706077401894548045777510307093998580618787769341335166222202454470023138378333

2025-07-10T09:31:37

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.020604

CO_7179323125017079720279278

7179323125017079720279278493779728676263916846862716499734654909858416563274034802425065114203130043665833472359971528709367887403459002453989207510229933

10971385037243351906462726798241792600643568620597898678283615217946934561793786052680495031946784106366108174157910249381029541177230157441363760330266430

[ [ 3.70611716, 0, 2.2693422586295393e-16 ], [ -2.2693422586295393e-16, 3.70611716, 2.2693422586295393e-16 ], [ 0, 0, 7.8558132 ] ]

[ [ 0, 0, 6.808139876812907 ], [ 0, 0, 2.776561916849544 ], [ 1.8530585799999997, 1.85305858, 0.8955766881474962 ], [ 1.8530585799999997, 1.85305858, 4.665415213820184 ] ]

[ true, true, true ]

AgAlLaNd

ABCD

[ "Ag", "Al", "La", "Nd" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 57, 60, 13, 47 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005185323" ]

null

data/MD/3905/MD_6275067319869296468903905.json

null

{"alex_mp_file_key": "415540", "alex_mp_id": "alex<agm005185323>", "alex_mp_split": "train", "chemical_system": "Ag-Al-La-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 6.217679835588807e-06, "hhi_score": 2525.7445597209667, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 58.090576171875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4mm", "hash": "6275067319869296468903905313805776677659227981692276073376848602977713370277918381965398841962997435050261498644971217785388074708699575164727592634564521", "id": "MD_6275067319869296468903905"}

PO_1002205487972641147059823

1002205487972641147059823881735083899841177227824671313882060397053812001471284408853159473704158718115483331339517529059911858052428270186212425851891928

2025-07-10T09:31:40

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_4750197462208656849231596

47501974622086568492315969739771972484506240279290921247615267121336478625890941811205820356947002046286489754633235227232489106009014006260393116701350

3646315391442724287663321833746601628269062509937424357729909796766416664397625278283551447260549625465906752223426899878218965708933685785412884345992082

[ [ 4.523816554945599, 0, 1.0353478869351997 ], [ 2.331902397566506, 5.5697095679809125, 0.19619456728259463 ], [ 0, 0, 10.28564622 ] ]

[ [ 3.0548014285144363, 3.6820639815951894, 7.36116942430637 ], [ 2.056233033261448, 4.133615541578523, 1.3883690140280034 ], [ 3.800917523997669, 1.8876455863857229, 4.156019249911425 ], [ 4.799485919250657, 1.4360940264023898, 10.12881966018979 ], [ 5.84203084791975, 4.278000515136684, 5.624126873282605 ], [ 1.997211465869451, 0.8851064415018935, 1.6671268940211468 ], [ 1.0136881045923547, 1.2917090528442285, 5.89306180093519 ], [ 4.858507486642654, 4.684603126479019, 9.850061780196647 ], [ 3.810197209580969, 5.038166229061908, 4.091720775730591 ], [ 3.045521742931135, 0.5315433389190053, 7.425467898487203 ] ]

[ true, true, true ]

Ca4Rh2Sn4

Ca2RhSn2

A2B2C

[ "Ca", "Rh", "Sn" ]

[ 0.4, 0.2, 0.4 ]

[ 20, 20, 20, 20, 50, 50, 50, 50, 45, 45 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002259846" ]

null

data/MD/6441/MD_9603763229488029162846441.json

null

{"alex_mp_file_key": "105152", "alex_mp_id": "alex<agm002259846>", "alex_mp_split": "train", "chemical_system": "Ca-Rh-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002747646703321, "hhi_score": 3147.225264369538, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.46983337402344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9603763229488029162846441059005891149442976655424576567280205399676977976175319346261975988496551753696479780226811569795937500560453202933195550954567753", "id": "MD_9603763229488029162846441"}

PO_1002242675640379384495316

10022426756403793844953166839502584542271016838476976277674373397866407403588617200795398020299659953745401296261295053406857740970543684419599683985437084

2025-07-10T09:38:16

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.054796

CO_1058246316670445829696222

10582463166704458296962223937972894900353212333892853397399011678302666960661972116688607046946351792039706005459832556320226251795942431717427187141035947

1673691338553361716132669772790247696185748762877461319788423666804277055648296533752543166851607770675125579071446769251949915877964877076398335343151778

[ [ 4.98116965, 0, 3.0500867339412206e-16 ], [ -3.969309799339668e-16, 6.48237484, 3.969309799339668e-16 ], [ 0, 0, 6.65967286 ] ]

[ [ -9.745424809617998e-17, 1.5915486516443993, 3.32983643 ], [ 2.4905848249999996, 4.890826188355601, 4.519810685348479e-16 ], [ 2.4905848249999996, 6.1558159376389785, 3.3298364300000003 ], [ -1.9995965725474884e-17, 0.3265589023610212, 1.9995965725474884e-17 ], [ -1.758186722930469e-16, 2.871336819978768, 1.758186722930469e-16 ], [ -3.0171224711677494e-16, 4.927334923454481, 4.683316975007229 ], [ 2.490584825, 1.5550399165455193, 1.3534805450072296 ], [ 2.490584825, 3.611038020021232, 3.3298364300000003 ], [ 2.490584825, 1.5550399165455193, 5.306192314992771 ], [ -3.0171224711677494e-16, 4.927334923454481, 1.9763558849927707 ] ]

[ true, true, true ]

Ag6Ce2Ga2

Ag3CeGa

A3BC

[ "Ag", "Ce", "Ga" ]

[ 0.6, 0.2, 0.2 ]

[ 58, 58, 31, 31, 47, 47, 47, 47, 47, 47 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003727506" ]

null

data/MD/2785/MD_1073211159209957068862785.json

null

{"alex_mp_file_key": "28129", "alex_mp_id": "alex<agm003727506>", "alex_mp_split": "train", "chemical_system": "Ag-Ce-Ga", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0083952142123588, "hhi_score": 1911.8792314688933, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.96985626220703, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmmn", "hash": "10732111592099570688627856552793246294228862428097999815814742877911701421824643852829208750480199442495904735239218326577815709734546320660247386276532675", "id": "MD_1073211159209957068862785"}

PO_1002219921426443148178240

10022199214264431481782401187398456574861776234733711569260083011815478190529833752338682522268279604636378266925518200517825435795092902113892869397776375

2025-07-10T09:38:17

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.063101

CO_7930942317309559413893196

7930942317309559413893196477092501948018746968798277730534539988471983606532031694991251015410254688237234146661554855175174658983543051234255483024640189

12959195836709772972237726431620256525728026636506859436061574742511558494608098374989386171235270181936542692766459415864100676787969858315102562484958024

[ [ 2.3556688534598593, 6.662837682045623, 4.080138140000001 ], [ 2.3556688534598593, 6.662837682045623, -4.080138139999999 ], [ -4.711337706919718, 6.662837682045623, 0 ] ]

[ [ 2.355668853459859, 9.161401812812732, -4.529863306679259e-16 ], [ -1.1778344267299292, 9.16140181281273, 2.040069070000001 ], [ 1.3322676295501878e-15, 12.492820653835544, 2.220446049250313e-15 ], [ -1.1778344267299288, 9.161401812812732, -2.04006907 ], [ 0, 0, 0 ], [ 1.430702548743981e-16, 4.997128261534219, -4.618834514857892e-16 ], [ -2.10181658332935, 10.737360877524056, -4.080137963310852e-8 ], [ 2.1018165833293505, 14.248280430147032, 4.080138275063011e-8 ], [ 1.0509082563296415, 10.737360877524056, -1.8202265756593192 ], [ -2.3556689133274467e-8, 7.764943393073198, -4.080137963310852e-8 ], [ 1.050908256329642, 10.737360877524056, 1.8202264940565596 ], [ -1.0509082563296415, 14.24828043014703, 1.820226575659321 ], [ 2.3556689118396023e-8, 17.220697914597892, 4.080138275063011e-8 ], [ -1.0509082563296415, 14.24828043014703, -1.8202264940565565 ] ]

[ true, true, true ]

Ho4S8Tl2

Ho2S4Tl

A4B2C

[ "Ho", "S", "Tl" ]

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ 67, 67, 67, 67, 81, 81, 16, 16, 16, 16, 16, 16, 16, 16 ]

14

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003459011" ]

null

data/MD/0027/MD_5176483122459755186970027.json

null

{"alex_mp_file_key": "12963", "alex_mp_id": "alex<agm003459011>", "alex_mp_split": "train", "chemical_system": "Ho-S-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 1.0457077853604974e-06, "hhi_score": 3742.346700609811, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.28864669799805, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fd-3m", "hash": "5176483122459755186970027154219923628849216851739800457229795643289557539620395120561867241353144596310301252672110342453460194335882232501117824322517454", "id": "MD_5176483122459755186970027"}

PO_1002251169401703400907316

1002251169401703400907316605463350677754667108667034887944954875446404291393282664278180904352569035985950244334989828874573187832245311237036891668728988

2025-07-10T09:42:52

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.060373

CO_1272786315129395886502600

12727863151293958865026008741900073103473982860793865115028582746887579268394066889469856575472987064602399040288631514185238319190355192044851228955961037

3842215281350728582480362780238790392839746277621635866652241897566883630474584342388224992189294503649732222312754749361149668013205582855541414785502775

[ [ 2.9753258587962557, -4.89216976252775, 0.8106414487520708 ], [ -5.725896344801615, 0, 0.8106414487520708 ], [ 0, 0, -6.76271403 ] ]

[ [ -4.232536293312491, -0.839625826983376, -5.952072581247929 ], [ 1.481965807307133, -4.052543935544374, -5.952072581247929 ], [ 0.04873790118596593, -3.246726768590782, -2.5707155662479284 ], [ -2.7993083871913256, -1.6454429939369688, -2.5707155662479284 ], [ 0, 0, -3.381357015 ], [ -0.5930431309587132, -1.054787611483645, -1.8032662343209473 ], [ -0.9702276420804195, -4.615329996668111, -0.959372463009877 ], [ -2.1575273550466467, -3.837382151044106, -3.338164898174911 ], [ -3.4391531518491916, -3.227202852893998, -0.959372463009877 ], [ -1.7803428439249405, -0.27683976585963965, -4.18205866948598 ], [ 0.6885826658438321, -1.664966909633752, -4.18205866948598 ] ]

[ true, true, true ]

Cd2O6Tl2W

A6B2C2D

[ "Cd", "O", "Tl", "W" ]

[ 0.18181818181818182, 0.5454545454545454, 0.18181818181818182, 0.09090909090909091 ]

[ 81, 81, 48, 48, 74, 8, 8, 8, 8, 8, 8 ]

11

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004580984" ]

null

data/MD/7852/MD_8044463665001114260837852.json

null

{"alex_mp_file_key": "470354", "alex_mp_id": "alex<agm004580984>", "alex_mp_split": "train", "chemical_system": "Cd-O-Tl-W", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 4146.768152831376, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 81.98365783691406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "8044463665001114260837852572462971130484861803831145889155258415733309225225046124365821055886508211622655390518536650261928943906391828080481984298312068", "id": "MD_8044463665001114260837852"}

PO_1002286696112519504501281

10022866961125195045012817074415161938706205058032140121517896692268319117077910549261490767199836497277319288664521978252503636148735990056672344680275572

2025-07-10T09:07:34

DS_uluw9723f2n4_0

1

VASP

PBE

null

1.2233

unknown

null

0

CO_2929317542298377278863184

292931754229837727886318485199992331777013071480311463806457063932847824566299767941626613360145509546753549738126056424804256178508882453498388137833833

8696015198342198960760500082269787195698065397920102673299250392297165323597832297083457414558317731058913215284551386467924450483045203092659088926893747

[ [ -1.7815615149624462, -3.28139712035683, -0.7983813492517835 ], [ -3.7338356274856803, 0, -0.7983813492517835 ], [ 0, 0, -9.13031178 ] ]

[ [ -0.2573649768580572, -0.15311983382721042, -7.926678302029852 ], [ -5.259923946809929, -3.1294028057419014, -2.7915487752576813 ], [ -4.177676173327331, -2.4855172185941234, -7.852958713490036 ], [ -3.177971833478611, -1.8907410207496052, -3.3980212839697552 ] ]

[ true, true, true ]

Ga2Se2

GaSe

AB

[ "Ga", "Se" ]

[ 0.5, 0.5 ]

[ 31, 31, 34, 34 ]

4

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-11342" ]

null

data/MD/9009/MD_1127824879531727500579009.json

null

{"alex_mp_file_key": "59200", "alex_mp_id": "mp-11342", "alex_mp_split": "train", "chemical_system": "Ga-Se", "dft_bulk_modulus": 14.86495908930513, "dft_mag_density": 0.0, "hhi_score": 1900.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.864334106445312, "mp_task_id": "mp-2654384", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "11278248795317275005790095736397298840692748673714616585610664773375166010105454156135277824622161655774502355196305112044654554500525907885624814590364519", "id": "MD_1127824879531727500579009"}

PO_1002276518390409821065125

10022765183904098210651252371814477394458781708604012337876115136178009511316906382774042246390194477772143123380623212139130555100687750556823229568437656

2025-07-10T09:07:35

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.037

CO_1192316616158807832770050

11923166161588078327700501571675475723698899755082838027929980825656640301057199598076869524640460337184876498409099254922125317341576208659941275427532301

8875659032082573284241876132343804343569948606763932488511848299933938957346190640439421325145973562766075866103447687579191922752950738277000638731497175

[ [ 4.11102594716207, 0, -0.7755838615261471 ], [ 0.14322024441899955, -4.15234892256646, 0.7591469732323108 ], [ -4.11102594716207, 0, -10.507570358473853 ] ]

[ [ -0.5985597158147206, -1.6293954614900121, -3.172699373129485 ], [ 0.7417799602337204, -2.5229534610764475, -7.351307873638203 ], [ -1.8013248435999747, -2.965732793816981, -9.548023788843393 ], [ -0.028846792467622017, -3.25065414612532, -0.15290416019417444 ], [ 1.9445450880189743, -1.1866161287494783, -0.9759834579242966 ], [ 0.17206703688662106, -0.9016947764411389, -10.371103086573516 ], [ -1.12862927694053, -0.3932597482416614, -5.982363050169321 ], [ 1.2718495213595298, -3.759089174324798, -4.541644196598369 ], [ 1.7445159066001046, -3.5429151073422105, -2.0362493996724247 ], [ -1.601295662181105, -0.6094338152242496, -8.487757847095263 ] ]

[ true, true, true ]

Ge4Nd2Re4

Ge2NdRe2

A2B2C

[ "Ge", "Nd", "Re" ]

[ 0.4, 0.2, 0.4 ]

[ 60, 60, 75, 75, 75, 75, 32, 32, 32, 32 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002214121" ]

null

data/MD/1122/MD_4414511345043745326701122.json

null

{"alex_mp_file_key": "509987", "alex_mp_id": "alex<agm002214121>", "alex_mp_split": "train", "chemical_system": "Ge-Nd-Re", "dft_bulk_modulus": NaN, "dft_mag_density": 0.000179187153925, "hhi_score": 2949.1497667448216, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 134.37081909179688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "441451134504374532670112266034689548477090448301385867046693263346939374796984359026212909524513081796694104333369262618644474759307828453090924056936455", "id": "MD_4414511345043745326701122"}

PO_1002209994444518579573016

10022099944445185795730160469944578367942764636693843161817034242609695320815300128864285917304310157721602806453320077423992843814156694801384731992758031

2025-07-10T09:08:33

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.011225

CO_4690766995156118358244998

4690766995156118358244998469412877006437697108862691081723455014722785556027963878775232783290357767529892059818499667315882011838226303400629461539544700

5349401645577686210310651805445830624075066964809133082334676996183529533660332790505074773951120534027664588113989172266027980977256162208023538546757764

[ [ 0.1377247889986257, -4.2056506748623805, 0.7597136009800374 ], [ -4.207905145850499, 0, 0.7597136009800374 ], [ 0, 0, -12.01129714 ] ]

[ [ -3.320156663182565, -3.430663480957573, -6.371511868458393 ], [ -0.7500236936693081, -0.7749871939048074, -4.120358069581532 ], [ 0, 0, 0 ], [ -2.3991082239059125, -2.4789592195717502, -1.2448188798305273 ], [ -1.6710721329459606, -1.7266914552906305, -9.247051058209399 ], [ -2.0350901784259365, -2.1028253374311903, -11.251583539019963 ], [ -1.3175645956050908, -1.361417909000781, -7.274049756931551 ], [ -2.7526157612467825, -2.8442327658616, -3.2178201811083724 ], [ -1.603611719112014, -3.8321923435681544, -8.877880482885356 ], [ -3.777652936391592, -1.7281802556295316, -8.877880482885356 ], [ -0.2925274204602807, -2.4774704192328487, -1.6139894551545702 ], [ -2.4665686377398592, -0.3734583312942259, -1.6139894551545702 ] ]

[ true, true, true ]

Co2Cs2F7Rb

A7B2C2D

[ "Co", "Cs", "F", "Rb" ]

[ 0.16666666666666666, 0.16666666666666666, 0.5833333333333334, 0.08333333333333333 ]

[ 55, 55, 37, 27, 27, 9, 9, 9, 9, 9, 9, 9 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004592105" ]

null

data/MD/0992/MD_1094756797564228958830992.json

null

{"alex_mp_file_key": "56718", "alex_mp_id": "alex<agm004592105>", "alex_mp_split": "train", "chemical_system": "Co-Cs-F-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0282271771833956, "hhi_score": 4360.150854760969, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.47826385498047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "10947567975642289588309922766572914896861977681374389865378547550888732034358085350603704003848510051400902203878294928149708105854903135553415874229858934", "id": "MD_1094756797564228958830992"}

PO_1002287005070998534280756

10022870050709985342807563188805899624207691583572636441895817941080614480535115586240879558095941157843761680107977234801276212418165033734895737088322179

2025-07-10T09:12:12

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.014539

CO_1286957395594755615588662

12869573955947556155886628290423728533394037805340141823392307336494790695704869142997103751636230851831826442377057593318594956959657680142706423405959766

11155047293764103562658807201373555209678427345299444567926033796776462250806715873494629235740275283590378498604392624308424497141320768956944095815791871

[ [ 7.038800213761099, 0, 2.2487237379410123 ], [ 3.51940010862381, 6.400857537240536, 1.1243618698210156 ], [ 0, 0, 8.10193249 ] ]

[ [ 3.5194000722668983, 2.130914923451653, 1.1243618580100312 ], [ 7.03880025011801, 4.269942613788882, 2.2487237497519965 ], [ 3.519400108033578, 4.23365941684761, 5.17532811453305 ], [ 7.038800214351331, 2.1671981203929263, 6.299689983228977 ], [ 3.5194001068805494, 0, 5.175328113970506 ], [ 0, 0, 0 ], [ 8.914464149952131, 4.2925012200159545, 4.523935458179273 ], [ 5.212616299109778, 0, 8.068719631642669 ], [ 1.643736172432778, 2.1083563172245814, 6.951082639582754 ], [ 5.395063972088733, 2.1083563172245814, 3.399573566431313 ], [ 1.826183914651321, 0, 2.281936596298344 ], [ 5.163136350296177, 4.2925012200159545, 8.075444531330715 ] ]

[ true, true, true ]

SbSe6Sm2Tl3

A6B3C2D

[ "Sb", "Se", "Sm", "Tl" ]

[ 0.08333333333333333, 0.5, 0.16666666666666666, 0.25 ]

[ 62, 62, 81, 81, 81, 51, 34, 34, 34, 34, 34, 34 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004606529" ]

null

data/MD/4486/MD_1081578427315935144274486.json

null

{"alex_mp_file_key": "284649", "alex_mp_id": "alex<agm004606529>", "alex_mp_split": "train", "chemical_system": "Sb-Se-Sm-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 4128.71077910353, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 30.814666748046875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "1081578427315935144274486799332218474236244716704685709268787678911014620603181410369692066067145312604033387339769372610730973428249204566284876914328038", "id": "MD_1081578427315935144274486"}

PO_1002272557726435418184583

10022725577264354181845838563744408475346626284601450178271847101669497790791876164524549167929662895742821470581560648788793063770848450320938340892545070

2025-07-10T09:12:13

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.091554

CO_5421154874250570276687839

5421154874250570276687839570805534439542819431361466218950134645895859781199949750307021433532324717832803286553147179468746786113330114577924241685651709

5801513515026071416927718530717662581078571142876629838722358703995909334280111108646903401287166331446146142025799523014866643905305788591164788910954600

[ [ 5.55340618, 0, 3.4004805513510646e-16 ], [ -3.977758682282301e-16, 6.496172912960327, 3.7505671800000013 ], [ 3.977758682282301e-16, -6.496172912960327, 3.7505671799999987 ] ]

[ [ 4.165054635, -2.1653909709867762, 3.75056718 ], [ 1.3883515449999997, 2.165390970986776, 3.7505671800000004 ], [ 0, 0, 0 ], [ 2.77670309, 0, 7.50113436 ], [ 4.165054635000001, -0.7769419555814093, 6.1554314184010765 ], [ 1.388351545, 0.7769419555814093, 1.3457029415989232 ], [ 4.165054635, -4.9422890017975085, 3.750567179999999 ], [ 1.3883515449999995, 4.942289001797509, 3.7505671800000018 ], [ 4.165054635000001, -0.7769419555814097, 1.3457029415989232 ], [ 1.3883515449999997, 0.776941955581409, 6.155431418401077 ] ]

[ true, true, true ]

Cs2F6Zn2

CsF3Zn

A3BC

[ "Cs", "F", "Zn" ]

[ 0.2, 0.6, 0.2 ]

[ 55, 55, 30, 30, 9, 9, 9, 9, 9, 9 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002147949" ]

null

data/MD/9666/MD_1130372493871847779989666.json

null

{"alex_mp_file_key": "232942", "alex_mp_id": "alex<agm002147949>", "alex_mp_split": "train", "chemical_system": "Cs-F-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 5.012969328403543e-05, "hhi_score": 3945.023544673024, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.69209671020508, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "1130372493871847779989666620855959041936874062308924178860797241332978588407805022307690187865956625498462543581266909690185079480627731962769686239909484", "id": "MD_1130372493871847779989666"}

PO_1002207645478729216221049

10022076454787292162210493577150565570558654616233657261487420377362782194891772771821252113961863654179126133345022052666951437100929286513446117222697986

2025-07-10T09:12:15

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.066721

CO_2297084262221560205237144

2297084262221560205237144331706913000719642764535382970214409747319602584298147103246245162211178668641362577363973849500362075369292995906459074694012796

7352206417514386671914182490554990726636607630165862986929527766424727588026237422751216408815449576807027292171152060782388052540326545237834043349974833

[ [ -2.1164962141132584, -6.633236822853971, -3.380240460196127 ], [ -6.962714052179767, 0, -3.380240460196127 ], [ 0, 0, -7.73985869 ] ]

[ [ -3.4813570260898836, 0, -9.429978920098064 ], [ 0, 0, -3.869929345 ], [ -8.020962159236397, -3.3166184114269854, -5.070360690294191 ], [ -8.020962159236397, -3.3166184114269854, -8.94029003529419 ], [ -4.539605133146512, -3.3166184114269854, -11.120099150196127 ], [ -3.4813570260898836, 0, -5.560049575098064 ], [ 0, 0, 0 ], [ -6.818759286294051, -4.981759851068017, -10.890190057592894 ], [ -2.2604509799989745, -1.651476971785954, -3.61014955279936 ], [ -5.936156787733438, -1.5450764038642277, -5.2327313680587615 ], [ -3.1430534785595867, -5.088160418989744, -9.267608242333491 ], [ -2.1148157261382963, -1.5450764038642277, -7.625417327812166 ], [ -6.96439454015473, -5.088160418989744, -6.874922282580087 ], [ -3.276410734792952, -5.185590728091187, -5.2327313680587615 ], [ -5.802799531500072, -1.4476460947627845, -9.267608242333495 ] ]

[ true, true, true ]

La3Li3S8Sn

A8B3C3D

[ "La", "Li", "S", "Sn" ]

[ 0.2, 0.2, 0.5333333333333333, 0.06666666666666667 ]

[ 3, 3, 3, 57, 57, 57, 50, 16, 16, 16, 16, 16, 16, 16, 16 ]

15

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004687398" ]

null

data/MD/2642/MD_1126947930121848747712642.json

null

{"alex_mp_file_key": "317142", "alex_mp_id": "alex<agm004687398>", "alex_mp_split": "train", "chemical_system": "La-Li-S-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 2.6216057528048583e-05, "hhi_score": 2246.311744188305, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.18577575683594, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11269479301218487477126423107401350664160791013541085875517932211383569362454960313137452878267490029830239836591479661411255016945014400561570660904789057", "id": "MD_1126947930121848747712642"}

PO_1002283544836259553277084

10022835448362595532770842918204897437578683979747004615691370798363311071885965445872515712725358610468851990727014371057020266025886949701763598058232163

2025-07-10T08:45:32

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.079008

CO_9809167847951678904737387

9809167847951678904737387701624416430676899787115950793676130142036336408259100510974996455762490408319161213923144057390335707227946140027238777101649915

2593594070467262071263149722437903174799505160736268637805402854743902578228657564842386528382496237358566723925341232063761158995327037237017072176595704

[ [ 5.01426524, 0, 3.0703519381209177e-16 ], [ -3.0703519381209177e-16, 5.01426524, 3.0703519381209177e-16 ], [ 0, 0, 9.94043722 ] ]

[ [ 2.50713262, 2.50713262, 4.97021861 ], [ 2.50713262, 0, 7.496813236289577 ], [ 2.50713262, 0, 2.4436239837104243 ], [ -1.5351759690604588e-16, 2.50713262, 2.4436239837104243 ], [ -1.5351759690604588e-16, 2.50713262, 7.496813236289577 ], [ 2.50713262, 2.50713262, 3.0703519381209177e-16 ], [ 0, 0, 4.97021861 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Er2MgSm4Tb

A4B2CD

[ "Er", "Mg", "Sm", "Tb" ]

[ 0.25, 0.125, 0.5, 0.125 ]

[ 65, 62, 62, 62, 62, 68, 68, 12 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004864212" ]

null

data/MD/0897/MD_7277071833200044314250897.json

null

{"alex_mp_file_key": "235412", "alex_mp_id": "alex<agm004864212>", "alex_mp_split": "train", "chemical_system": "Er-Mg-Sm-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 2.185923481826397e-05, "hhi_score": 3043.536760367457, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.70514297485352, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "7277071833200044314250897811411003298540737085243634904704188035112476612104439039132234587889879843199317690990768712251021011890879127871745184866655309", "id": "MD_7277071833200044314250897"}

PO_1002220754254817545629784

10022207542548175456297846104272906577097320712289104698700466188244840034498126969822980244887947045036927677404040915653153278241289836859171678018139697

2025-07-10T08:48:42

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.042626

CO_9800474804496077720332834

9800474804496077720332834669689451155574631046472887133660866612485340453469332678559541311034002161859326770065355414637344662204608567906125732369410852

2645006527629900898286765173882818537024341736622941182711943497442541634041795852199364658815835084654351489133351371763266459564313733192964771964994303

[ [ 3.93873666, 0, 2.4117806216766686e-16 ], [ -2.2936851977644903e-16, 3.745872196557315, -1.2423453205501982 ], [ 0, 0, 6.2683781 ] ]

[ [ 0, 0, 0 ], [ -1.5215061672170205e-16, 2.4848081394184063, 1.2237205650280265 ], [ -7.7217903054747e-17, 1.2610640571389093, 3.8023122144217747 ], [ 1.9693683299999998, 1.8729360982786576, -0.621172660275099 ], [ 1.96936833, 0.6121317050004137, 1.8456761538652895 ], [ 1.9693683299999998, 3.133740491556902, 3.1803566255845124 ] ]

[ true, true, true ]

Pt5Ru

A5B

[ "Pt", "Ru" ]

[ 0.8333333333333334, 0.16666666666666666 ]

[ 44, 78, 78, 78, 78, 78 ]

6

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002380446" ]

null

data/MD/3762/MD_2041963234795300885903762.json

null

{"alex_mp_file_key": "62769", "alex_mp_id": "alex<agm002380446>", "alex_mp_split": "train", "chemical_system": "Pt-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0048121648866071, "hhi_score": 8996.722682049996, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 259.6507568359375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "2041963234795300885903762144382212954071508298349171933287444554247968564009153502337784937227653215268760499108660536016025105301220440386083951875879368", "id": "MD_2041963234795300885903762"}

PO_1002235378326498863149691

10022353783264988631496918715405918294374816972882164738080590644782689321509879705745790510567241433133980296402530364160785943141155817050694069403949425

2025-07-10T09:00:06

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.065361

CO_3401336683477543784598071

3401336683477543784598071101160843829518098231854040524715113028807070170249928158743221279356461185584877589023915486389180208850054697370831571374494919

6115676414278919053628590255032386462345739612308042952924692761237968950408336984083688271012401689533844280270376982725080386520058738811619390580185866

[ [ 5.474462046996178, 0, 2.9454048878733916 ], [ 2.970862413220973, 5.750949223476537, 1.033127460984164 ], [ 0, 0, 6.55490601 ] ]

[ [ 2.1094508265243364, 1.4340974725961038, 5.914307383575847 ], [ 6.335873633692815, 4.316851750880433, 4.61913097528171 ], [ 3.598184027872621, 4.315964034358298, 3.1472808730818396 ], [ 4.1545487816253726, 3.941781398607408, 7.18214935229275 ], [ 1.1721469724587084, 1.0708641265812837, 2.5874694557725597 ], [ 7.273177487758443, 4.680085096895253, 7.945968903084995 ], [ 4.290775678591779, 1.8091678248691287, 3.3512890065648047 ], [ 4.8471404323445295, 1.4349851891182397, 7.386157485775716 ], [ 4.354205105998993, 3.1732995942693702, 3.6628436263525552 ], [ 4.445325561030493, 5.45995751881277, 3.492371498900636 ], [ 3.5775838981830295, 0.9408123908795544, 4.048866751111998 ], [ 3.341219939837389, 4.314426863140355, 1.7052598939458798 ], [ 2.253469628650758, 4.319045105404776, 3.725890013436341 ], [ 1.3589234745185936, 1.9446532874351679, 1.6123256583139942 ], [ 7.086400985698558, 3.8062959360413693, 8.921112700543562 ], [ 6.191854831566394, 1.431904118071762, 6.807548345421215 ], [ 5.104104520379762, 1.4365223603361827, 8.828178464911677 ], [ 4.867740562034123, 4.810136832596982, 6.484571607745558 ], [ 3.9999988991866586, 0.29099170466376695, 7.04106685995692 ], [ 4.091119354218158, 2.577649629207167, 6.870594732505 ] ]

[ true, true, true ]

B6O12Yb2

B3O6Yb

A6B3C

[ "B", "O", "Yb" ]

[ 0.3, 0.6, 0.1 ]

[ 70, 70, 5, 5, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

20

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003225141" ]

null

data/MD/5190/MD_1046906606265159942665190.json

null

{"alex_mp_file_key": "41050", "alex_mp_id": "alex<agm003225141>", "alex_mp_split": "train", "chemical_system": "B-O-Yb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0098464522450466, "hhi_score": 2153.744957199636, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 86.4186019897461, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Ibam", "hash": "10469066062651599426651906095660476524528039436105519854985103989717144112449484537526882173997507584033668138875939896993188165977815843987414861061046836", "id": "MD_1046906606265159942665190"}

PO_1002279677994914510893866

10022796779949145108938669929116193252007425415319301310100484836920820878036523715328254824097699949322476351228429496395126407670423149697712387936612414

2025-07-10T09:00:09

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.034937

CO_6838390265308128674776884

6838390265308128674776884218842769444261500044886623414416840740134141138399376336100533129851380887611224727959728099015549309882249337074520561447625229

8520716886735476477739662921753952963268235948970072041924491828304028793980720398099855101846961164762433324758720907004411971299081421186842798633747307

[ [ 1.280839332541358, -5.993397266098232, 2.8017711271735033 ], [ 6.128732347317736, 0, -2.8017711271735033 ], [ -1.280839332541358, 5.993397266098232, 5.302260132826496 ] ]

[ [ 3.704785839929547, -2.996698633049116, 7.541373699121559e-17 ], [ 0, 0, 0 ], [ 2.2066198586288204, 4.138303923047272, 2.283254947187358 ], [ -0.6193439846571703, 3.0227542683897792, 4.2056335262675555 ], [ 3.9877790670973114, 1.1416052899981555, 3.1626474952806647 ], [ 2.140953280220425, -1.1416052899981548, 2.139612637545831 ], [ 6.748076331974907, -3.0227542683897783, 1.0966266065589407 ], [ 3.9221124886889145, -4.138303923047271, 3.0190051856391373 ], [ 4.966917123506416, -0.0260556353406619, 0.2172340584656339 ], [ 1.1618152238113189, 0.026055635340662343, 5.085026074360862 ], [ 4.91675909362364, -1.4983493165245565, 2.6511300664132476 ], [ 1.2119732536940946, 1.498349316524558, 2.651130066413248 ] ]

[ true, true, true ]

Ir2Na2Sn8

IrNaSn4

A4BC

[ "Ir", "Na", "Sn" ]

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ 11, 11, 50, 50, 50, 50, 50, 50, 50, 50, 77, 77 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002166379" ]

null

data/MD/0539/MD_1197497976359827506290539.json

null

{"alex_mp_file_key": "348002", "alex_mp_id": "alex<agm002166379>", "alex_mp_split": "train", "chemical_system": "Ir-Na-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -1.1388194348640733e-07, "hhi_score": 3652.5257371610014, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 63.21638488769531, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mcm", "hash": "11974979763598275062905396359852904072432988994278139774804064569746932657017666543629743230835986645671692360859543796503439859676996144933637342937445269", "id": "MD_1197497976359827506290539"}

PO_1002293672796333232094313

10022936727963332320943135847242885684528133139714995209049115679335831247790272003494906312589109102630249672659789518406412263946812000901840306458876782

2025-07-10T09:07:32

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.009678

CO_1320192402477579043613903

1320192402477579043613903153222531964133366629976558955104013992949643334135587093269302915930105084585209372222307895429670119196627133057867371430779823

12741439003974606086861238575622373252473124303925457914780424338045765925810688553346165339631024313251350961475247113773834013032545468629714630371252338

[ [ 3.9218043286269313, 0, -1.0975069917005245 ], [ 0.45955395784139597, -6.175424940046549, 1.6421587422486432 ], [ -3.9218043286269313, 0, -6.458285778299476 ] ]

[ [ 1.9609021643134656, 0, -0.5487534958502622 ], [ 1.0591056999320105, -2.2329892570155128, -3.771210667849243 ], [ -0.5995517420906146, -3.9424356830310363, -2.142423359902114 ], [ -1.3598065385611668, -3.3427070668254366, -4.859098962631651 ], [ 1.662386593571834, -5.613279280729329, -1.6154615741313296 ], [ 0.9115534614899415, -5.046844850545497, -4.298470185574572 ], [ 0.30816483934574523, -1.7102189716755225, -6.454604158104196 ], [ -0.45199950364854663, -1.1285800895010518, -1.615163842176785 ], [ -1.2028326357304384, -0.5621456593172187, -4.298172453620029 ], [ 1.8193604964025623, -2.832717873221112, -1.0545350651197063 ], [ 0.15138911849565007, -4.465205968371026, 0.540970130352839 ] ]

[ true, true, true ]

Ag2ErPd8

A8B2C

[ "Ag", "Er", "Pd" ]

[ 0.18181818181818182, 0.09090909090909091, 0.7272727272727273 ]

[ 68, 47, 47, 46, 46, 46, 46, 46, 46, 46, 46 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003519219" ]

null

data/MD/6618/MD_2989012610597830648226618.json

null

{"alex_mp_file_key": "341654", "alex_mp_id": "alex<agm003519219>", "alex_mp_split": "train", "chemical_system": "Ag-Er-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -0.000511352673885, "hhi_score": 6182.509397212505, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 135.29652404785156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "2989012610597830648226618916061336082989292466172472691957400931815772188495341769384004167735946958785658312335951430064742955573845500464594908062511226", "id": "MD_2989012610597830648226618"}

PO_1002293742078790922039791

10022937420787909220397911545902612572188775230200578578933390833623739224191797160226786572242736919438416106774853716209743005894193162168233323252698719

2025-07-10T11:10:43

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.079619

CO_1172870504349810177735332

11728705043498101777353324826330655273403026072241506631442578746644644670553033067226178043212870756649509165066038136425438776188128792516035568241221569

11194979059935367056684681660166291839196875102488035332835013722041369725412747928824605244463620889436276359470622796414558680861522740849457092552892009

[ [ -2.1722550750000003, -3.762456156899342, -5.320490449060687e-16 ], [ -2.1722550749999994, 3.762456156899342, 2.6602452245303433e-16 ], [ 0, 0, -9.56874145 ] ]

[ [ -2.172255075, -1.2541520522997807, -2.3921853625000002 ], [ -2.1722550750000003, 1.2541520522997804, -7.1765560875 ], [ 0, 0, 0 ], [ 0, 0, -4.784370725 ], [ -2.172255075, -1.2541520522997807, -8.888111607853702 ], [ -2.1722550750000003, 1.2541520522997804, -0.6806298421462976 ], [ -2.1722550750000003, 1.2541520522997804, -4.103740882853702 ], [ -2.172255075, -1.2541520522997807, -5.465000567146298 ] ]

[ true, true, true ]

Al2Ca2Pt4

AlCaPt2

A2BC

[ "Al", "Ca", "Pt" ]

[ 0.25, 0.25, 0.5 ]

[ 20, 20, 13, 13, 78, 78, 78, 78 ]

8

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002196763" ]

null

data/MD/3366/MD_1309200731949054270383366.json

null

{"alex_mp_file_key": "17723", "alex_mp_id": "alex<agm002196763>", "alex_mp_split": "train", "chemical_system": "Al-Ca-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -6.936855595028153e-07, "hhi_score": 7955.836058646359, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 102.9344711303711, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "13092007319490542703833660560843968231003906179571700905954005563430661583040591240155054038004966750942616467772018244602700377550728440141137211740362753", "id": "MD_1309200731949054270383366"}

PO_1002232391329631514725837

10022323913296315147258377255828775432858683115158788579429188777730297750525440469509092031984615381011739404273310032038234209407277485003073634133898507

2025-07-10T11:16:56

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.013893

CO_8025625887416837332136724

8025625887416837332136724449821402916651249942140858720893554743678251454286184326831545792568719935361534599293975345243567800441436409562111720863204064

8516701324885867101620817565497557321886621711498494588379333609147774170082429641859174527099551535237731568027036318834364032246238671923789117794824980

[ [ 5.383190430198897, 0, -1.956307894849993 ], [ -4.712491748823818e-16, 7.69608307, 4.712491748823818e-16 ], [ 0, 0, 8.38464127 ] ]

[ [ 4.7983589530730555, 4.544492415553194, 4.8190472176787695 ], [ 0.5848314771258413, 3.1515906544468058, 1.609286157471237 ], [ 3.27642669222529, 0.696450880553194, 0.6311322100462403 ], [ 2.106763737973606, 6.999632189446807, 5.7972011651037665 ], [ 0, 0, 0 ], [ 2.691595215099448, 3.848041535, -0.9781539474249963 ], [ 2.5764334297047675, 5.7720623025, 2.8972748590910937 ], [ 0.11516178539468037, 1.9240207675, 4.50921246348391 ], [ 2.806757000494129, 1.9240207675, 3.531058516058913 ], [ 5.268028644804216, 5.7720623025, 1.9191209116660974 ], [ 1.673491896185288, 5.7720623025, 0.4126424159059984 ], [ 1.01810331891416, 1.9240207675, 6.993844906669005 ], [ 3.709698534013609, 1.9240207675, 6.015690959244008 ], [ 4.365087111284737, 5.7720623025, -0.5655115315189978 ], [ 4.396887501272571, 7.515021017731984, 3.714314445404616 ], [ 0.9863029289263247, 0.1810620522680164, 2.714018929745391 ], [ 3.6778981440257725, 3.6669794827319837, 1.7358649823203947 ], [ 1.7052922861731237, 4.0291035872680165, 4.692468392829612 ] ]

[ true, true, true ]

Ga6Pr4Pt8

Ga3Pr2Pt4

A4B3C2

[ "Ga", "Pr", "Pt" ]

[ 0.3333333333333333, 0.2222222222222222, 0.4444444444444444 ]

[ 59, 59, 59, 59, 31, 31, 31, 31, 31, 31, 78, 78, 78, 78, 78, 78, 78, 78 ]

18

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003334109" ]

null

data/MD/3718/MD_8171133211851150369763718.json

null

{"alex_mp_file_key": "123901", "alex_mp_id": "alex<agm003334109>", "alex_mp_split": "train", "chemical_system": "Ga-Pr-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001847063751781, "hhi_score": 6585.363365943265, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 126.00867462158205, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmce", "hash": "8171133211851150369763718730158711377617327623042079138313363200048521275735227090721936293668379331251465944369765421124910097532300080514513423359999457", "id": "MD_8171133211851150369763718"}

PO_1002237560897540479361929

10022375608975404793619290947380506582922087378974780578309782159948961228114726100199087728419611064824089893799911387196035343164002331158066022559694400

2025-07-10T11:16:56

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.047398

CO_1465236120931962224641540

1465236120931962224641540007726738394064120486589657430857038736216271126828183899963812111477756699762049177193737104616648790432613539391896467821957391

10863752029585448470971228566594634567206040821524136307562686569078248573076275676931358934491953488577370364182225285302707857569167498347640077953701098

[ [ -2.1075696887774757, -4.133904570351072, -1.4043242741025506 ], [ -4.640152690356544, 0, -1.4043242741025506 ], [ 0, 0, -8.36813266 ] ]

[ [ -2.555062123854958, -1.5653256606995247, -8.293857310305155 ], [ -5.884033955340332, -3.604777063042709, -5.662438173417709 ], [ -0.8636884237936885, -0.5291275073083636, -5.514343034787392 ], [ -4.192660255279062, -2.568578909651548, -2.882923897899946 ], [ -3.37386118956701, -2.066952285175536, -5.588390604102551 ], [ -5.066422151380888, -3.103877799075851, -8.363982109870442 ], [ -1.6813002277531321, -1.030026771275222, -2.8127990983346587 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AuRh2RuTm4

A4B2CD

[ "Au", "Rh", "Ru", "Tm" ]

[ 0.125, 0.25, 0.125, 0.5 ]

[ 69, 69, 69, 69, 44, 45, 45, 79 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004791873" ]

null

data/MD/6548/MD_9141359398344819663016548.json

null

{"alex_mp_file_key": "573040", "alex_mp_id": "alex<agm004791873>", "alex_mp_split": "train", "chemical_system": "Au-Rh-Ru-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 4.243161922551928e-06, "hhi_score": 4024.128105443618, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 121.3543701171875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "9141359398344819663016548708361742385859813588374059653079846899857986311733726600336329269681318417762159256457090368162274413192802272351445736730468992", "id": "MD_9141359398344819663016548"}

PO_1002228669399496870807768

10022286693994968708077681450836124927829023948564523351163990362433888635714444340203120847945816816829199100075672468606942637398700124080509878661871419

2025-07-10T11:23:05

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.05785

CO_3558065641641853798701119

3558065641641853798701119898133322974900717402594680856324389141283758679506709111132722170951667119897153207611662157006004389108845007212877015535955232

5197234606999973831618023791354703856537604010219523142478834167361444658587895020399100736097135745125775094433730837743012550284577259022541349219553613

[ [ 3.8665486, 0, 2.3675781833688397e-16 ], [ -2.7825829820508153e-16, 4.54430287, 2.7825829820508153e-16 ], [ 0, 0, 4.54430287 ] ]

[ [ -1.3912914910254077e-16, 2.272151435, 1.3912914910254077e-16 ], [ 0, 0, 2.272151435 ], [ 1.9332743, 0, 1.1837890916844199e-16 ], [ 1.9332742999999997, 2.272151435, 2.2721514350000005 ], [ 0, 0, 0 ] ]

[ true, true, true ]

COsPdSc2

A2BCD

[ "C", "Os", "Pd", "Sc" ]

[ 0.2, 0.2, 0.2, 0.4 ]

[ 21, 21, 76, 46, 6 ]

5

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001638447" ]

null

data/MD/4187/MD_3728020881482106635114187.json

null

{"alex_mp_file_key": "596504", "alex_mp_id": "alex<agm001638447>", "alex_mp_split": "train", "chemical_system": "C-Os-Pd-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": -1.1091227069491796e-05, "hhi_score": 7509.452804127563, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 145.35302734375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "3728020881482106635114187986714225484992189013951028516821282512340647761375016839118619163171241132862289756466612739749463984672129253564412240282884837", "id": "MD_3728020881482106635114187"}

PO_1002272825047479620686354

10022728250474796206863541204324920609589540644577012495557385648749295738982488741541220686014284114308039247836255941362357618638700571048852256246856597

2025-07-10T11:23:06

DS_uluw9723f2n4_0

1

VASP

PBE

null

1.9757

unknown

null

0.001666

CO_6038649529834977228174557

6038649529834977228174557442844446940750076266154387984134779746341641543192967372377629295950978563221871842479377374148861542754122767393009485953651484

6503025581171081344744847643250653634432727397413440831603987741714246054067160047653756991259875262410071437425969991469981427091981101269905977952170760

[ [ 3.55430731, 0, 2.1763855351887695e-16 ], [ -2.496347637053005e-16, 4.07684507694963, -1.9202726607180376 ], [ 0, 0, 5.28782014 ] ]

[ [ 1.7771536549999998, 3.4424857407114757, 2.0207675701477004 ], [ 1.777153655, 0.6343593362381548, 1.3467799091342627 ], [ -1.2481738185265024e-16, 2.038422538474815, -0.9601363303590188 ], [ 1.7771536549999998, 2.6285882625520745, 0.29281820123348734 ], [ 0, 0, 0 ], [ 1.777153655, 1.4482568143975558, 3.0747292780484754 ] ]

[ true, true, true ]

CeLi2O3

A3B2C

[ "Ce", "Li", "O" ]

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

[ 3, 3, 58, 8, 8, 8 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-754534" ]

null

data/MD/3415/MD_2733900598734744653233415.json

null

{"alex_mp_file_key": "71639", "alex_mp_id": "mp-754534", "alex_mp_split": "train", "chemical_system": "Ce-Li-O", "dft_bulk_modulus": NaN, "dft_mag_density": NaN, "hhi_score": 2557.786235582649, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 81.13592529296875, "mp_task_id": "mp-2831497", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "2733900598734744653233415237364649441945432781385319420992663005820884356694531692318637425282919899988637960461930851310203860523743666507294116866119054", "id": "MD_2733900598734744653233415"}

PO_1002209343081584691234258

10022093430815846912342584814819692778785885806977719696492725890717778699316659844272312513715616587731978111618779690923250597293469851266900994193497548

2025-07-10T11:23:08

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.08229

CO_1240711062763018697102274

12407110627630186971022744436520964910309169154077214828784459681937886658641547320515054367841110729386385232590603752581996760428348320250240039824457337

1170606217096010859030864296282566651526612636671039185811329844887696816485263778768438205192345707138587930453390870880909039592286044569293175632508257

[ [ 7.540989482224857, 0, -0.9318793568580025 ], [ -4.883007503309721e-16, 7.97455643, 4.883007503309721e-16 ], [ 0, 0, 10.83653327 ] ]

[ [ 5.260379721649291, 1.3457703535050687, 0.05589863403367987 ], [ 4.811547794886434, 1.4619145844463393, 4.000335280783982 ], [ 5.03663637682473, 3.6390449658325026, 7.484058964859585 ], [ 2.504353105400127, 4.335511464167498, 2.420594948282412 ], [ 2.7294416873384226, 6.512641845553661, 5.904318632358017 ], [ 2.2806097605755657, 6.628786076494932, 9.84875527910832 ], [ 1.4898849805368624, 2.641507861494931, 5.940104947462681 ], [ 1.0410530537740055, 2.525363630553661, 9.884541594212983 ], [ 1.266141635712301, 0.3482332491674972, 2.5317320082885866 ], [ 6.274847846512555, 7.626323180832502, 7.372921904853412 ], [ 6.499936428450852, 5.4491927994463385, 0.02011231892901534 ], [ 6.051104501687995, 5.333048568505068, 3.964548965679317 ], [ 4.168712375979435, 7.0019197186239746, 1.9060182191847108 ], [ 3.770494741112428, 3.987278215, -0.465939678429001 ], [ 3.3722771062454218, 0.972636711376025, 7.998635693957288 ], [ 0.39821763486700634, 4.959914926376025, 7.790224532613712 ], [ 0, 0, 5.418266635 ], [ 7.14277184735785, 3.014641503623975, 2.114429380528286 ], [ 3.770494741112428, 3.987278215, 4.9523269565709995 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ag6Ir2La12

Ag3IrLa6

A6B3C

[ "Ag", "Ir", "La" ]

[ 0.3, 0.1, 0.6 ]

[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 47, 47, 47, 47, 47, 47, 77, 77 ]

20

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003580180" ]

null

data/MD/8972/MD_1597626164362389621158972.json

null

{"alex_mp_file_key": "176765", "alex_mp_id": "alex<agm003580180>", "alex_mp_split": "train", "chemical_system": "Ag-Ir-La", "dft_bulk_modulus": NaN, "dft_mag_density": -2.7575464585198585e-07, "hhi_score": 3547.042582228487, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.331844329833984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "1597626164362389621158972463034870522856808335326152273804987599232306264111331047292682095981524478104747309022336521552487634789532793830992132516614438", "id": "MD_1597626164362389621158972"}

PO_1002290042974494675729143

10022900429744946757291435002372623430406064769150882721868597838504877402253283961782007442336656482368117047231434022354699202976679357434490465949909300

2025-07-10T11:26:26

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.055665

CO_1883388419645013240112054

1883388419645013240112054198972517710002615753678118547242302086879898892442681412204781840183171433300779669355162441671402314221770423955861211029901185

11531101205330551082470296213842952637952364136361104884703806741417362818615470237887655161486593444541905595714697168879200364163642477792325218632761705

[ [ 0.13861908232816544, -4.000936483147989, 0.7449422232768643 ], [ 4.003337106985884, 0, -0.7449422232768643 ], [ -0.13861908232816544, 4.000936483147989, 10.384542986723137 ] ]

[ [ 2.8295130259659587, -1.2151974763970583, 4.076384642217893 ], [ 3.7263829909663055, 1.7855048859639338, 8.89618502394103 ], [ 2.2093131283484384, 0.2149633556100608, 0.7434157395052423 ], [ 1.1738240810199259, 1.2151974763970586, 6.308158344505244 ], [ 3.346252492417065, -0.6802446621384381, 6.853354743560877 ], [ 0.37840443275969354, -1.6804787829254357, 2.033554361837741 ], [ 1.6925736618973313, -0.31998945864855893, 9.09593084816226 ], [ 0.6570846145688191, 0.6802446621384381, 3.5311882431622594 ] ]

[ true, true, true ]

Ho4Pt4

HoPt

AB

[ "Ho", "Pt" ]

[ 0.5, 0.5 ]

[ 67, 67, 67, 67, 78, 78, 78, 78 ]

8

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003293782" ]

null

data/MD/3547/MD_1722843212278785315783547.json

null

{"alex_mp_file_key": "28610", "alex_mp_id": "alex<agm003293782>", "alex_mp_split": "train", "chemical_system": "Ho-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -1.1459533892698092e-05, "hhi_score": 6351.270671677727, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 109.98226928710938, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4_1/amd", "hash": "1722843212278785315783547672764342714997393419572533835990386263491967279126404582180559829560478722383148745427092724034301544638500102001869467799446820", "id": "MD_1722843212278785315783547"}

PO_1002212703830548295078288

10022127038305482950782889418412398765370969563772968684870250725746345052557583146368396115423770173786093627541204760181986503177582209849271996893204613

2025-07-10T11:26:27

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.088217

CO_1156387246444234541982732

11563872464442345419827322321180655554667805623573846075781903417382683767953285317925742963884867941422331442520398759382149788757203207533093405572573438

3178919598329645051764228434546788770513939628478095302763408842429406455109834538277450352152942479844809522748510236544945297880831824523648605079488239

[ [ 4.07055492, 0, 2.4924960267657555e-16 ], [ -5.796783100939436e-16, 9.46686523, 5.796783100939436e-16 ], [ 0, 0, 12.25653237 ] ]

[ [ 3.0529161900000004, 3.075326316949868, 6.050516136518963 ], [ 1.01763873, 1.658106298050132, 12.178782321518963 ], [ 3.05291619, 7.808758931949868, 0.07775004848103786 ], [ 1.0176387299999996, 6.391538913050132, 6.206016233481038 ], [ 1.01763873, 0.5791686144735549, 7.236011703165923 ], [ 3.05291619, 8.887696615526444, 5.020520666834077 ], [ 1.0176387299999998, 5.312601229473555, 11.148786851834078 ], [ 3.05291619, 4.154264000526445, 1.1077455181659241 ], [ 1.0176387299999996, 8.811326183023555, 2.496830667051244 ], [ 3.05291619, 5.388971661976444, 8.625096852051245 ], [ 1.0176387299999998, 4.077893568023555, 3.6314355179487565 ], [ 3.0529161900000004, 1.5457626296911127, 2.453587904935352 ], [ 1.0176387299999996, 7.9211026003088865, 9.802944465064648 ], [ 3.05291619, 6.279195244691113, 3.674678280064649 ], [ 3.0529161900000004, 0.6555390469764449, 9.759701702948757 ], [ 1.0176387299999998, 3.1876699853088875, 8.581854089935353 ], [ 1.0176387299999996, 6.17605734541905, 1.581455223957505 ], [ 1.01763873, 1.44262473041905, 4.546810961042496 ], [ 3.05291619, 8.02424049958095, 7.709721408957505 ], [ 3.0529161900000004, 3.2908078845809494, 10.675077146042497 ] ]

[ true, true, true ]

Au4Cd12Dy4

AuCd3Dy

A3BC

[ "Au", "Cd", "Dy" ]

[ 0.2, 0.6, 0.2 ]

[ 66, 66, 66, 66, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 79, 79, 79, 79 ]

20

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003725542" ]

null

data/MD/2247/MD_4545965445526940438232247.json

null

{"alex_mp_file_key": "106234", "alex_mp_id": "alex<agm003725542>", "alex_mp_split": "train", "chemical_system": "Au-Cd-Dy", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002017120888455, "hhi_score": 1635.0224970499446, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.55231857299805, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "4545965445526940438232247898112676433223249632949235430128377590140580568994984412485364832982304484047542501174946572541852290087680664009511186514996993", "id": "MD_4545965445526940438232247"}

PO_1002286518144159153783911

10022865181441591537839119679522867510982967117469298938332114253047078684671469179459173865513880360324497715456626377037803747478246198701999657894234316

2025-07-10T11:26:27

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.044152

CO_2266658866004616325695848

2266658866004616325695848757910468740420042482361219322564052187294840797552606702937335590818758525933289914263883479792894113049946929145285714938516891

12482257275156403974543237286953905994257143742467847932667288149287657445349249101230652707611344376806376892880869085709676319869962458987125034176403202

[ [ 4.85120432, 0, 2.970505921248906e-16 ], [ -2.4256021567531603, 5.992458065492641, 3.9585227613084404e-16 ], [ 0, 0, 7.37497774 ] ]

[ [ 2.4256021387405555, 5.530565809734598, 1.8437444350000007 ], [ 2.450628450625889e-8, 0.4618922557580427, 5.531233305000001 ], [ -2.2011644650810454e-8, 4.142285139657272, 3.9035473241177012 ], [ 2.425602185258484, 1.8501729258353692, 3.4714304158822995 ], [ -2.2011644650810454e-8, 4.142285139657272, 7.1589192858823 ], [ 2.425602185258484, 1.8501729258353692, 0.21605845411770133 ], [ 2.425602161977924, 3.6505117314539723, 5.531233305000001 ], [ 1.2689156945326586e-9, 2.3419463340386684, 1.8437444350000003 ] ]

[ true, true, true ]

Dy4Ni2Pr2

Dy2NiPr

A2BC

[ "Dy", "Ni", "Pr" ]

[ 0.5, 0.25, 0.25 ]

[ 59, 59, 66, 66, 66, 66, 28, 28 ]

8

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003622295" ]

null

data/MD/2293/MD_8844129735060078867072293.json

null

{"alex_mp_file_key": "466074", "alex_mp_id": "alex<agm003622295>", "alex_mp_split": "train", "chemical_system": "Dy-Ni-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 7.852876960276305e-05, "hhi_score": 2920.988844761176, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 63.41226196289063, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "8844129735060078867072293303958977658991604674273971523931280116465373179931228976006515531856780798741465611998455021001748027934476902563327782033580115", "id": "MD_8844129735060078867072293"}

PO_1002251889150714525897125

1002251889150714525897125211482760471321154892030672310986426140138288834453988940702198432622537877686932644225668416909486085555098487550398021744589653

2025-07-10T11:26:29

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.004735

CO_2504936665434821234186812

2504936665434821234186812521373727657179917578318381335988117785765381910339719886381583775374566182359319092703276133600497924011407317719747524080305632

1358223006517886101503570207138222692944097439982199742095904891492041150391910351089229302519178791540662389892546465423650018011673800102986035383701338

[ [ -1.9658827946511954, -3.8602035247404105, -1.3166701016529447 ], [ -4.3319587272645945, 0, -1.3166701016529447 ], [ 0, 0, -7.78459484 ] ]

[ [ -3.148920760957895, -1.9301017623702053, -5.208967521652944 ], [ 0, 0, 0 ], [ -4.697492667271119, -2.879284543528193, -7.89862652788166 ], [ -1.600348854644671, -0.9809189812122177, -2.51930851542423 ] ]

[ true, true, true ]

LaSb2Tb

A2BC

[ "La", "Sb", "Tb" ]

[ 0.25, 0.5, 0.25 ]

[ 57, 65, 51, 51 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003616545" ]

null

data/MD/0423/MD_1896480435764785976100423.json

null

{"alex_mp_file_key": "281828", "alex_mp_id": "alex<agm003616545>", "alex_mp_split": "train", "chemical_system": "La-Sb-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 3.072765830537356e-09, "hhi_score": 3234.951305698585, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.17579650878906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "1896480435764785976100423634534660301278631089096430581959852699859418192990498761094077209122606116295338872601043768645143481671699471256216716081162726", "id": "MD_1896480435764785976100423"}

PO_1002299933656462262960097

10022999336564622629600970007507583964354237041288923436280955946557390042374349514707535139459079398035935633204775392740695368021649819840008644121524580

2025-07-10T11:26:29

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.059796

CO_8264259014748951730905015

8264259014748951730905015735528410100602594370105955291645873845458501020069314697819977214137833053187697719077636925629062384149772622569456958537314837

3170646319867046361067545966776871423366298718999638397108507798168857802596143652435956793735732328455749228938535090180170837524607239520645558361724475

[ [ 4.13225577, 0, 2.530276900994341e-16 ], [ -2.530276900994341e-16, 4.13225577, 2.530276900994341e-16 ], [ 0, 0, 9.95004995 ] ]

[ [ -1.2651384504971705e-16, 2.066127885, 2.627743516470325 ], [ 2.066127885, 0, 7.3223064335296755 ], [ 2.066127885, 0, 1.5417060119802726 ], [ -1.2651384504971705e-16, 2.066127885, 8.408343938019728 ], [ 0, 0, 4.975024975 ], [ 2.066127885, 2.066127885, 4.975024975 ], [ 2.066127885, 2.066127885, 2.530276900994341e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

As4Nd2Pd2

As2NdPd

A2BC

[ "As", "Nd", "Pd" ]

[ 0.5, 0.25, 0.25 ]

[ 60, 60, 33, 33, 33, 33, 46, 46 ]

8

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002329977" ]

null

data/MD/0424/MD_1102574929751171659790424.json

null

{"alex_mp_file_key": "105918", "alex_mp_id": "alex<agm002329977>", "alex_mp_split": "train", "chemical_system": "As-Nd-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001588817547917, "hhi_score": 4738.722493490721, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 75.63732147216797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/nmm", "hash": "11025749297511716597904245890305873141019922133349436033688806321115345342027556774163591267421981800563327597269701500250450978143840253386471203433931826", "id": "MD_1102574929751171659790424"}

PO_1002215738546794218798748

10022157385467942187987483475094608478917824898398829104382148260557741891628848625959688436790581160480709839488508946945326275810872682443578936693646318

2025-07-10T11:30:01

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.09209

CO_4211938153892118075255026

4211938153892118075255026195184337356832604310907820384485880778225910041505232539721613987633674557969009673522602546122567572284117446831252050604267688

8946251016570402127122723943244892944179973254728225770025918185212670078038755037431126381563803028988548088595044253115066507506447560138580535046734738

[ [ 8.271279808266053, 0, 4.713122173501041 ], [ 2.7779574437658066, 7.890451511800717, 4.739221896391659 ], [ 0, 0, 9.61439009 ] ]

[ [ 8.355618121595494, 5.803128748957766, 9.625883058481191 ], [ 7.047410234723697, 2.087322762842951, 11.92171861745192 ], [ 8.362658771274448, 5.809061027117884, 14.167147020168812 ], [ 2.6865784807574116, 2.0813904846828337, 4.899587139723889 ], [ 4.0018270173081625, 5.803128748957766, 7.145015542440781 ], [ 2.6936191304363652, 2.087322762842951, 9.440851101411509 ], [ 6.894922176785258, 1.976960832351242, 7.128556922230191 ], [ 4.154315075246602, 5.913490679449476, 11.93817723766251 ], [ 4.1356399041330265, 0, 2.3565610867505207 ], [ 1.3889787218829033, 3.9452257559003585, 7.1768059931958295 ] ]

[ true, true, true ]

K6PdRb2Tl

A6B2CD

[ "K", "Pd", "Rb", "Tl" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 19, 19, 19, 19, 19, 19, 37, 37, 81, 46 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004931923" ]

null

data/MD/9379/MD_3607352117526066889979379.json

null

{"alex_mp_file_key": "307525", "alex_mp_id": "alex<agm004931923>", "alex_mp_split": "train", "chemical_system": "K-Pd-Rb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 2.559018996039775e-05, "hhi_score": 6832.773292484303, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 8.575397491455078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "3607352117526066889979379085280583565062218030313812827271700808496221669556603500369947163369222850031834998054809327254793374977765063186167725207578666", "id": "MD_3607352117526066889979379"}

PO_1002222091906521400991494

10022220919065214009914942667693584185968861079463470060446245562103849817736548027134712102853002756448570771781362196573428544640795163914625299462176024

2025-07-10T10:54:58

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.093366

CO_3591633989700103258222619

3591633989700103258222619476292539378918216338037996458183423964547312530135815328043475994414399037194797034329491295656538314987558100732665824194585656

13008667297727523353720125774970056746512232815657730368620137296698535143444184745167155026119558246814524086684681939126661672093823771394525028783101954

[ [ 3.6841129731508113, 0, -1.3206339028615088 ], [ -2.6296929811145757e-16, 4.29461455, 2.6296929811145757e-16 ], [ 0, 0, 5.79901905 ] ]

[ [ 0.3893030914809653, 0, 1.0860213178868983 ], [ 1.4325213887209176, 2.147307275, 3.996240520817155 ], [ 2.9894956135821946, 0, 2.5406424109574437 ], [ 2.5503471735559633, 2.147307275, 1.3155696510096788 ] ]

[ true, true, true ]

AlCoY2

A2BC

[ "Al", "Co", "Y" ]

[ 0.25, 0.25, 0.5 ]

[ 39, 39, 13, 27 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003168584" ]

null

data/MD/1617/MD_2155048341012481930461617.json

null

{"alex_mp_file_key": "117818", "alex_mp_id": "alex<agm003168584>", "alex_mp_split": "train", "chemical_system": "Al-Co-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002936725119952, "hhi_score": 2458.6522338654186, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 73.21194458007812, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "2155048341012481930461617372381948733896496152461615614372997394058567117405227753614867674405940978440356928141139896890190157742040953876958263529510346", "id": "MD_2155048341012481930461617"}

PO_1002283858525911968465937

10022838585259119684659372469492486204135592801447017833725400117754267817787208875317611774205506565819962213597771899685012606481780457443171173578250599

2025-07-10T10:55:00

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.05798

CO_4788873080917759835089497

4788873080917759835089497740010709194313795272305889384498728314671180103864553761933092680750091723752477481761160819351819649616135631751837697255697214

6809621452197360009995500489319875394239864897834100009532514469468106114636894049570376701476485917827358388567764481529687011706510127222874544526969281

[ [ 6.14649917, 0, 3.763645267251182e-16 ], [ -3.935918885484865e-16, 6.427843339361529, -0.21441951302314186 ], [ 0, 0, 6.43141864 ] ]

[ [ 3.073249585, 1.6215166860823664, 1.5683281762672538 ], [ 3.073249585, 1.6091445660580634, 4.767701311148489 ], [ 3.0732495849999997, 4.818698773303466, 1.4492978158283703 ], [ -9.29514121601177e-17, 1.518011760204397, 4.8619248082311834 ], [ -3.006404763883688e-16, 4.9098315791571325, 1.3550743187456757 ], [ 3.0732495849999997, 4.806326653279163, 4.648670950709605 ], [ -1.1635660571146214e-16, 1.9002475781992676, 1.8379162202603077 ], [ -2.772352828370244e-16, 4.527595761162262, 4.379082906716551 ], [ 4.57664025648781, 0, 2.802383920478359e-16 ], [ 1.6360852907942303, 3.2139216696807646, -0.10720975651157083 ], [ 1.6360852907942305, 0, 3.21570932 ], [ 4.510413879205769, 3.2139216696807646, -0.10720975651157065 ], [ 4.510413879205769, 0, 3.2157093200000006 ], [ 1.56985891351219, 0, 9.612613467728226e-17 ] ]

[ true, true, true ]

Au6In2Li6

Au3InLi3

A3B3C

[ "Au", "In", "Li" ]

[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]

[ 3, 3, 3, 3, 3, 3, 49, 49, 79, 79, 79, 79, 79, 79 ]

14

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003545248" ]

null

data/MD/3443/MD_1127959829596756352883443.json

null

{"alex_mp_file_key": "158322", "alex_mp_id": "alex<agm003545248>", "alex_mp_split": "train", "chemical_system": "Au-In-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 3.5340805583018813e-07, "hhi_score": 1249.7473276469836, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 54.71588134765625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "11279598295967563528834432906488635450892269684602542021855596153525309663920357516502767437039253621610682563675343077116745974265626792213334956096525158", "id": "MD_1127959829596756352883443"}

PO_1002213039403450792996923

10022130394034507929969235668549422041774639405038374764216360302161290706687495316547676931727817731070616114548564371457203529835614467023343138963753467

2025-07-10T11:03:47

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.013301

CO_5397223973797552273357206

5397223973797552273357206292995615173680388379635985506762151293857712350458993343305138218616125244348348127298101301265032593348570644908617492335288329

1963428134362577752864706619574891150732008317743600006075404332097803679836359467029058513957918976621233018542588550366315791330148470570570835094988330

[ [ 4.9347009713595, 0, 1.390404087677083 ], [ 2.1132983343563585, 5.81627457386296, 1.9517730807997051 ], [ 0, 0, 9.45210729 ] ]

[ [ 3.047484404502977, 3.7629947117192213, 8.088348608272229 ], [ 0, 0, 0 ], [ 4.000514901212881, 2.0532798621437385, 4.70593585020456 ], [ 2.206272258813511, 2.2264493172627495, 1.6217980345836762 ], [ 4.841727046902347, 3.5898252566002102, 11.172486423893112 ], [ 0.9069028850281733, 1.517366810676616, 6.2334067283637475 ], [ 6.141096420687685, 4.298907763186343, 6.560877730113042 ], [ 3.8892150920293527, 5.564535333872718, 5.100951434271254 ], [ 3.1587842136865056, 0.251739239990242, 7.693333024205535 ] ]

[ true, true, true ]

Cd4In2Sr3

A4B3C2

[ "Cd", "In", "Sr" ]

[ 0.4444444444444444, 0.2222222222222222, 0.3333333333333333 ]

[ 38, 38, 38, 48, 48, 48, 48, 49, 49 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003338542" ]

null

data/MD/4339/MD_9305418762558705455524339.json

null

{"alex_mp_file_key": "177097", "alex_mp_id": "alex<agm003338542>", "alex_mp_split": "train", "chemical_system": "Cd-In-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003404496028391, "hhi_score": 1944.922410682064, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.904441833496094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9305418762558705455524339945089163159188585375442401113958639590713819276246622423405062458811883031194014424002751124318324147740569490713732341000175560", "id": "MD_9305418762558705455524339"}

PO_1002280580126771313738381

10022805801267713137383812794773022688519859959854185341649901932035757074607521150777471177397314280850064115510941630800451550946381243307273598777603645

2025-07-10T10:05:39

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.064086

CO_1068415992663341661209505

10684159926633416612095056716552292452723010202594971732723231174506705151696772102712213222466502038511125447475679957384482441268003677355555523801007567

2063917814498588410597487722611849842785999606490742243944972592195372774728636601512255538163392968879580558511359314610079353762368527301267949403809504

[ [ -2.327035149885307, -6.078335867102559, -3.47419015576297 ], [ -6.508552796290981, 0, -3.47419015576297 ], [ 0, 0, -7.83366113 ] ]

[ [ -1.6345857138719617, -1.1244934726478644, -4.771425918909621 ], [ -4.261063631237256, -2.9313471904226045, -7.684639567048574 ], [ -8.703160419106636, -5.987233951476502, -7.196470229888017 ], [ -6.022855304770318, -4.143350464549144, -12.217757737774017 ], [ -4.38102628808231, -4.755743775693466, -9.950096497072384 ], [ -5.268030874941833, -0.45888931522247045, -8.845707207307337 ], [ -1.4067776125483544, -2.391094730083707, -7.494146415717221 ], [ -4.504516668800905, -1.7321189371380301, -4.972560791067761 ], [ -3.898303780825335, -5.337956386540222, -5.973082808358291 ], [ -7.0892016958854756, -3.587473945780653, -7.033546765501277 ] ]

[ true, true, true ]

CeSe6Sm2Y

A6B2CD

[ "Ce", "Se", "Sm", "Y" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 58, 62, 62, 39, 34, 34, 34, 34, 34, 34 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004957572" ]

null

data/MD/5119/MD_1085578958509017113555119.json

null

{"alex_mp_file_key": "339935", "alex_mp_id": "alex<agm004957572>", "alex_mp_split": "train", "chemical_system": "Ce-Se-Sm-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0032268680440036, "hhi_score": 2489.174095692997, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.09997177124024, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3", "hash": "1085578958509017113555119050731786970206751409012673752759572717378853055058978433526397279175509399362083111699775197318589864379126419659876586984790263", "id": "MD_1085578958509017113555119"}

PO_1002275055815803755256429

100227505581580375525642980031771085880708121229448380423999767548797077631038189896661073669787832864373251888792499725479634820571502372416224575976218

2025-07-10T10:09:55

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.001675

CO_5576494988992753471389101

5576494988992753471389101638577970991490779345506740387957301471665432836271661513850765577554822401424815815987014639160458153101686204052929841966685304

2708679389279048060472399555588756113293250517734361286306692863935311135923469986947729738137303066105248396870094034401241748738661533193278248446844738

[ [ -3.823452540000001, -6.622414059608276, -9.364757829605634e-16 ], [ -3.823452539999999, 6.622414059608276, 4.682378914802817e-16 ], [ 0, 0, -10.86860141 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -5.434300705 ], [ -3.8234525399999995, 2.2074713532027577, -2.813912097935048 ], [ -3.8234525399999995, -2.2074713532027577, -8.054689312064953 ], [ -3.8234525399999995, -2.2074713532027577, -10.814643260125928 ], [ -1.2591796131935213, -2.0672155548803044, -3.600659504548971 ], [ -4.984123919027928, -4.498324749215071, -3.6006595045489713 ], [ -3.8234525399999995, 2.2074713532027577, -0.05395814987407241 ], [ -2.6627811609720715, 4.4983247492150715, -7.267941905451029 ], [ -6.3877254668064785, 2.0672155548803044, -7.26794190545103 ], [ -2.4198509922214475, 0.056873755512899776, -7.26794190545103 ], [ -5.227054087778551, -0.056873755512898444, -3.600659504548971 ] ]

[ true, true, true ]

CsI8In2Li

A8B2CD

[ "Cs", "I", "In", "Li" ]

[ 0.08333333333333333, 0.6666666666666666, 0.16666666666666666, 0.08333333333333333 ]

[ 55, 3, 49, 49, 53, 53, 53, 53, 53, 53, 53, 53 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004883840" ]

null

data/MD/5976/MD_3056606077712494803815976.json

null

{"alex_mp_file_key": "208986", "alex_mp_id": "alex<agm004883840>", "alex_mp_split": "train", "chemical_system": "Cs-I-In-Li", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 4447.828089838673, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 3.568218231201172, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3", "hash": "3056606077712494803815976358091815400497929729249011439908060702138058589064198027648651440786504559192199985175658909999690472989306642082179899274001412", "id": "MD_3056606077712494803815976"}

PO_1002270352654082460215586

10022703526540824602155862261302953162163874377590999938923031437735809203798776839977662624770388127573869953039302732714391092812261331925333626584995333

2025-07-10T10:09:57

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.086523

CO_2687529587160114740671098

2687529587160114740671098056246891049956596570884380764504672744940893330651670719365201712224530073800141690295411382139643540159051935309627022785707661

6657607691925304616347610886904206120645584639141508169362937840140171043826106267960599183557128899027507949705106812636927459463398100692263276361370353

[ [ 1.3419508220214664, 3.7956101050809625, 2.3243270050000002 ], [ 1.3419508220214664, 3.7956101050809625, -2.3243270049999993 ], [ -2.6839016440429324, 3.7956101050809625, 0 ] ]

[ [ -1.5185667035909232e-16, 2.8467075788107237, -2.940596666167748e-16 ], [ 2.220446049250313e-16, 8.540122736432165, 2.970593765416752e-16 ], [ 0, 0, 0 ], [ 4.440892098500626e-16, 5.693415157621445, -7.20150616917435e-17 ] ]

[ true, true, true ]

CoPdZr2

A2BC

[ "Co", "Pd", "Zr" ]

[ 0.25, 0.25, 0.5 ]

[ 40, 40, 27, 46 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002664424" ]

null

data/MD/4270/MD_7546981532798144546304270.json

null

{"alex_mp_file_key": "342370", "alex_mp_id": "alex<agm002664424>", "alex_mp_split": "train", "chemical_system": "Co-Pd-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0084732950874273, "hhi_score": 4269.233251196852, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 160.5237274169922, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "7546981532798144546304270355215591343575727050304395782172200981659980248345737407808215969071447406297656455486468280319468538655288065774034373574443221", "id": "MD_7546981532798144546304270"}

PO_1002279632605938545402756

10022796326059385454027564311961160137638049798061922407582013574590834820860896209332275839775646163734609459102401863748498238567004390015624129254916776

2025-07-10T10:13:21

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.074914

CO_1305369938913061570756391

1305369938913061570756391376627630050422201483565045957016666768787664230068301355325319058810189419031377375557506873709556549032060761206181167088537906

6490701332791094963900528605877229380931421245687344742258817784171246668200595190961044253670549489990298570980684639035325102680839006859017390537270036

[ [ -2.794514483618776, -6.942310882263042, -3.7654567538636154 ], [ -7.4836482804273325, 0, -3.7654567538636154 ], [ 0, 0, -9.31940807 ] ]

[ [ 0, 0, -4.659704035 ], [ -3.7418241402136663, 0, -6.542432411931808 ], [ -1.3972572418093883, -3.471155441131521, -6.542432411931808 ], [ 0, 0, 0 ], [ -5.139081382023054, -3.471155441131521, -13.084864823863615 ], [ -1.3972572418093883, -3.471155441131521, -1.882728376931808 ], [ -3.7418241402136663, 0, -11.202136446931807 ], [ -7.584401636811108, -5.122829364297774, -12.884622893813674 ], [ -2.6937611272350033, -1.8194815179652681, -3.965698683913557 ], [ -2.173781369943092, -1.468264942544636, -9.12124392004327 ], [ -8.104381394103017, -5.474045939718405, -7.729077657683963 ], [ -6.34730088376045, -1.468264942544636, -11.221183234640211 ], [ -3.9308618802856583, -5.474045939718405, -5.629138343087017 ], [ -3.732240598917201, -5.3398886282661335, -11.221183234640211 ], [ -6.545922165128908, -1.6024222539969073, -5.629138343087017 ] ]

[ true, true, true ]

Bi3GeK3Se8

A8B3C3D

[ "Bi", "Ge", "K", "Se" ]

[ 0.2, 0.06666666666666667, 0.2, 0.5333333333333333 ]

[ 19, 19, 19, 32, 83, 83, 83, 34, 34, 34, 34, 34, 34, 34, 34 ]

15

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004680889" ]

null

data/MD/6527/MD_1292128224680245770446527.json

null

{"alex_mp_file_key": "449804", "alex_mp_id": "alex<agm004680889>", "alex_mp_split": "train", "chemical_system": "Bi-Ge-K-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 4.900008185305476e-05, "hhi_score": 4103.6577596131765, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 14.568568229675291, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "12921282246802457704465272727327852327980187722709251134144410942482847264293846790606205932910413897523167479966269433439800445293701930456835013035348594", "id": "MD_1292128224680245770446527"}

PO_1002293330752952247124013

10022933307529522471240139564587781091944164279879446955597828553771336575112692349003727561380013665785385540511984419779665259693806735802593047738421568

2025-07-10T10:13:24

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.025894

CO_1112345973466222384659859

11123459734662223846598596959792698192808307761114730086418902468142408718520907850994427940930961651866365861630945182168888783698458706010207741064572364

10271111251276608202116686052361680175287555188181425670196202245643454915971207638789795091170259538728988617694525293769231092662479445572564402801531532

[ [ 3.190444312553695, -5.385025598766615, 0.5427245551875002 ], [ -6.25918809518279, 0, 0.5427245551875002 ], [ 0, 0, -11.94429556 ] ]

[ [ 1.6152347199673662, -4.487366979521766, -5.4294232248125 ], [ -4.683978502596462, -0.8976586192448492, -5.4294232248125 ], [ -1.5343718913145472, -2.6925127993833073, -5.4294232248125 ], [ 0, 0, 0 ], [ -2.33792610361299, -0.44321361645213503, -2.680107353544566 ], [ -0.767817155565923, -1.3473640456070648, -8.718561317323328 ], [ -0.7308176790161054, -4.94181198231448, -8.178739096080434 ], [ 0.8103776868488702, -2.237325363111292, -2.680107353544566 ], [ -2.3009266270631716, -4.03766155315955, -2.1402851323016723 ], [ -3.879121469477964, -3.147700235655323, -8.178739096080434 ], [ 0.04248411072617982, -3.5911096516382295, 0.5427245551875003 ], [ -3.1112278933552755, -1.7939159471283859, 0.5427245551875003 ] ]

[ true, true, true ]

Dy6La3PrY2

A6B3C2D

[ "Dy", "La", "Pr", "Y" ]

[ 0.5, 0.25, 0.08333333333333333, 0.16666666666666666 ]

[ 57, 57, 57, 59, 66, 66, 66, 66, 66, 66, 39, 39 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004631422" ]

null

data/MD/6011/MD_1135765365804374468496011.json

null

{"alex_mp_file_key": "232446", "alex_mp_id": "alex<agm004631422>", "alex_mp_split": "train", "chemical_system": "Dy-La-Pr-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -3.33910350886948e-05, "hhi_score": 3048.0215205509967, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.182802200317383, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11357653658043744684960118802544458583428995949842266653485151303348695783417768946312576886918192783499300372193411909468601349516600062774446176052386068", "id": "MD_1135765365804374468496011"}

PO_1002284203311881760055879

10022842033118817600558796303521992775207025423653938218815910607139207577585170834013990178324261405556975240995212261441984085408806542797114295360982707

2025-07-10T10:20:36

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.020321

CO_1848264282473519604460004

1848264282473519604460004042201192678737739411888566946098843838201071160986104719437200092177974839717875140990296998368575975013578304193627766090281874

10002650778769379924902450577825272547209970612322740214159764644763848109697052444463438753938120378932998791628860106895629317859179350525405031417007009

[ [ 5.33191578, 0, 3.2648567966501317e-16 ], [ -3.2648567966501317e-16, 5.33191578, 3.2648567966501317e-16 ], [ 0, 0, 5.85569187 ] ]

[ [ -1.6324283983250658e-16, 2.66595789, 1.6324283983250658e-16 ], [ 2.66595789, 0, 1.6324283983250658e-16 ], [ 0, 0, 2.927845935 ], [ 2.66595789, 2.66595789, 2.9278459350000006 ], [ 0, 0, 0 ] ]

[ true, true, true ]

HBaBiK2

BaBiHK2

A2BCD

[ "Ba", "Bi", "H", "K" ]

[ 0.2, 0.2, 0.2, 0.4 ]

[ 19, 19, 56, 83, 1 ]

5

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001642967" ]

null

data/MD/0104/MD_1166814679027535029500104.json

null

{"alex_mp_file_key": "575544", "alex_mp_id": "alex<agm001642967>", "alex_mp_split": "train", "chemical_system": "Ba-Bi-H-K", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 5024.0987599645705, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 21.735631942749023, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "11668146790275350295001045182682004892418247263700940052004044404364657763866319474142087051541555483433337059868010899791881788652468076478335716986611355", "id": "MD_1166814679027535029500104"}

PO_1002284292148947687121770

10022842921489476871217700846416484601751188651678963112141046481724375952361534874348136403277277841526805113442549486401096547741794906551539942054309294

2025-07-10T09:44:17

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.069743

CO_1007095680463952849265630

1007095680463952849265630938984387275169734724782406701189515938642773946927530866603151957319216487581081465729104924180701577182405771661392154231355105

9484423668394040071951045172211357523960801848080275986416612034234621850787545936072959537780709173554741680237703831775415499842866828890804128069696786

[ [ -2.012775343106911, -3.5335533716079257, -0.40858965840976247 ], [ -4.066603498230542, 0, -0.40858965840976247 ], [ 0, 0, -20.4413024 ] ]

[ [ 0, 0, 0 ], [ -1.6978596833092727, -0.9868570400121296, -3.542876544290025 ], [ -4.38151915802818, -2.5466963315957964, -17.7156051725295 ], [ -2.71365993263135, -1.5772766354263443, -13.874141041374878 ], [ -3.3657189087061026, -1.9562767361815814, -7.384340675444648 ], [ -0.5043715315939498, -0.2931588526591592, -15.421402865746893 ], [ -5.575007309743503, -3.240394518948767, -5.837078851072634 ], [ -1.2022536433039184, -0.6987930059462897, -8.475534853599028 ], [ -4.877125198033536, -2.8347603656616362, -12.782946863220499 ], [ -2.1928988820314625, -1.274591605561601, -19.057162077875834 ], [ -3.8864799593059907, -2.2589617660463257, -2.2013196389436924 ] ]

[ true, true, true ]

Se6Tb3Tm2

A6B3C2

[ "Se", "Tb", "Tm" ]

[ 0.5454545454545454, 0.2727272727272727, 0.18181818181818182 ]

[ 65, 65, 65, 69, 69, 34, 34, 34, 34, 34, 34 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003347095" ]

null

data/MD/5035/MD_1088965595921897824795035.json

null

{"alex_mp_file_key": "387406", "alex_mp_id": "alex<agm003347095>", "alex_mp_split": "train", "chemical_system": "Se-Tb-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 3.995471639102487e-06, "hhi_score": 2658.747262030223, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 37.56195068359375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "10889655959218978247950359550291995705698718414946396318240507005501511328541009767167854104626606073119843780263707481671976352171005189649926974790555408", "id": "MD_1088965595921897824795035"}

PO_1002259276569791306496603

10022592765697913064966033978514397117064551492014650898521585498019506431670277711384810948296419520301892731152616922390260349535299586825169359892037551

2025-07-10T09:44:19

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.00833

CO_1092393924380470014635890

10923939243804700146358906737508151288979941968217436050251091733064727650840137195876475390099327684709705278029642058729154225049688885024330998123316107

654465130239577216407791378585448424394557616601949873787753272079106655539637251155679592250928527238975424814455083606584322277502381569394285226468521

[ [ -7.727715433802863, 0, -1.3004700772240196 ], [ -1.9796607665059638, -6.494250191159358, -3.9183758291693898 ], [ -1.9796607665059638, -6.494250191159358, 3.92262948083061 ] ]

[ [ -6.178942760702309, -7.594604965975988, -2.5754367013610135 ], [ -10.369059855990292, -8.66489441470514, -1.2869577521358835 ], [ -6.833348866660377, -9.741375286739038, 1.3132065276339047 ], [ -1.3179771108244978, -4.3236059676135765, -0.009258673426915835 ], [ -5.508094206112481, -5.393895416342728, 1.279220275798213 ], [ 0, 0, 0 ], [ -5.041834491296742, -10.345864056024766, -1.2730415912314674 ], [ -7.980035883057544, -7.021539145780197, 0.0677307055305754 ], [ -9.297729414391773, -11.411164167159557, -0.023341614023498547 ], [ -4.368968318928981, -8.071586406318518, 2.649754669291309 ], [ -3.707001083757246, -5.966961236538518, -1.363947131093376 ], [ -6.645202475518048, -2.642636326293949, -0.02317483433133186 ] ]

[ true, true, true ]

Pr5Sb6Tm

A6B5C

[ "Pr", "Sb", "Tm" ]

[ 0.4166666666666667, 0.5, 0.08333333333333333 ]

[ 59, 59, 59, 59, 59, 69, 51, 51, 51, 51, 51, 51 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003678143" ]

null

data/MD/6125/MD_1089078662745735931066125.json

null

{"alex_mp_file_key": "293169", "alex_mp_id": "alex<agm003678143>", "alex_mp_split": "train", "chemical_system": "Pr-Sb-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -2.0838284716841282e-08, "hhi_score": 3236.635638907208, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 56.248966217041016, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "10890786627457359310661250057695463180305012396788765315754845106485900496694249714466214766728663342639655573511324790912897170387805927135666835054748462", "id": "MD_1089078662745735931066125"}

PO_1002274972406237454998631

1002274972406237454998631040320011834792276197754142103526539171809922686990670729914148515561217718105749048717610284815393134189854568123730181012679528

2025-07-10T09:44:20

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

unknown

null

0.078425

CO_3020369035723494036028812

3020369035723494036028812387128785601146758590907748976254090989383017690224813509097325762478541825553231073120119420774880903451004208748813998322677555

8145675397211241724730159715896741685397003705609219127871312550824929938992942494918231346917384205419448325498506266677082249492776863358834443353429226

[ [ 3.1291089762161657, 0, -0.7887349055414116 ], [ 0.6082730775240665, -5.505904999417062, 2.4131716924137767 ], [ -3.1291089762161657, 0, -5.812612174458589 ] ]

[ [ 0, 0, 0 ], [ 1.2254254202672215, -3.7689626551559607, -1.7397774271430193 ], [ -0.6171523427431544, -1.7369423442611012, -2.4483979604432045 ], [ -0.06004226152102182, -2.4238535460833743, -0.23820269348542206 ], [ -1.1207189037252339, -0.1515004819639598, -4.4461726683812755 ], [ 1.7289919812492998, -5.354404517453102, 0.2579972807950526 ], [ 0.6683153390450887, -3.0820514533336874, -3.9499726941008015 ] ]

[ true, true, true ]

Mo2S4V

A4B2C

[ "Mo", "S", "V" ]

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ 23, 42, 42, 16, 16, 16, 16 ]

7

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-555370" ]

null

data/MD/4621/MD_9174471894077759004334621.json

null

{"alex_mp_file_key": "117345", "alex_mp_id": "mp-555370", "alex_mp_split": "train", "chemical_system": "Mo-S-V", "dft_bulk_modulus": 94.7124593310494, "dft_mag_density": 0.0184491375748095, "hhi_score": 3552.9259744826945, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 92.47203826904295, "mp_task_id": "mp-2682359", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9174471894077759004334621871209400711545850723555989037567779190071152046046652598323102915173191831721311991512542541394266195932241758478603661695338430", "id": "MD_9174471894077759004334621"}

PO_1002243421723541738691177

10022434217235417386911777013197080479029043980360878494099274724023341643409015787255648901358208696756242569297043595211372274979209300161643165978102273

2025-07-10T09:52:13

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.056301

CO_1138112837606156734760229

11381128376061567347602294220942488237578462791259876541943385191926473878669862574821629971745902844390302655456279334263367057885175175519519388928068046

252446029799023908714536747409205193299143087891886860241166229253444233439823390387883944380114657121035324890389286397248171928727035322861302717321627

[ [ 4.23350043, 0, 2.592271375394222e-16 ], [ -3.418565058546277e-16, 5.582940421558959, -2.1429803369133986 ], [ 0, 0, 8.34389095 ] ]

[ [ 2.116750215, 1.8834261663865166, 4.9067440775532045 ], [ 2.1167502149999997, 3.699514255172442, 1.294166535533397 ], [ 0, 0, 0 ], [ 2.1167502149999997, 4.9557987863712905, 4.567067247197211 ], [ 2.116750215, 0.6271416351876683, 1.633843365889391 ], [ -1.7092825292731384e-16, 2.7914702107794795, -1.0714901684566993 ] ]

[ true, true, true ]

CeRb2S3

A3B2C

[ "Ce", "Rb", "S" ]

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

[ 37, 37, 58, 16, 16, 16 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003414573" ]

null

data/MD/4433/MD_1130395910600804804084433.json

null

{"alex_mp_file_key": "160214", "alex_mp_id": "alex<agm003414573>", "alex_mp_split": "train", "chemical_system": "Ce-Rb-S", "dft_bulk_modulus": NaN, "dft_mag_density": 5.78060946859427e-08, "hhi_score": 3821.193841765653, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.78591537475586, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "11303959106008048040844339316685387816848369795455716765658784192949334152391174930488352996723619992834759903992843973231196468419574768495777614667203741", "id": "MD_1130395910600804804084433"}

PO_1002240376028702067567115

10022403760287020675671159988320117767091988133077089045991766462239911245336604651289678510765823154429623458323843767934714841735052884552101241443862154

2025-07-10T09:53:39

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.02682

CO_5644550400912646953021617

5644550400912646953021617310924852758623027175166485256746161445147054371123072694376135849265198348290949818393572662771831056229132040077110250008439028

13067278199639711202786392759226339639003719891186425538371528233049013390282823467348325605034783664456949816217371402101608347212747431911856316813043760

[ [ 3.975221274516357, 0, -0.9621545728428207 ], [ -2.504724712885705e-16, 4.09052588, 2.504724712885705e-16 ], [ 0, 0, 8.69305519 ] ]

[ [ 2.393930167903595, 3.06789441, 1.1976654939328952 ], [ 1.5812911066127615, 1.02263147, 6.5332351232242845 ], [ 0.9988092079128121, 3.06789441, 4.126662934640671 ], [ 2.976412066603545, 1.02263147, 3.60423768251651 ], [ 3.8340341355536145, 3.06789441, 7.14757426354554 ], [ 0.14118713896274251, 1.02263147, 0.5833263536116402 ], [ 3.2788521484608317, 3.06789441, 4.8537939199466935 ], [ 0.6963691260555254, 1.02263147, 2.877106697210487 ] ]

[ true, true, true ]

Cu2Si4Sm2

CuSi2Sm

A2BC

[ "Cu", "Si", "Sm" ]

[ 0.25, 0.5, 0.25 ]

[ 62, 62, 29, 29, 14, 14, 14, 14 ]

8

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002240123" ]

null

data/MD/1339/MD_1210587470068611426631339.json

null

{"alex_mp_file_key": "120629", "alex_mp_id": "alex<agm002240123>", "alex_mp_split": "train", "chemical_system": "Cu-Si-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001293270687537, "hhi_score": 2286.7774745720662, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.68778991699219, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "12105874700686114266313395126472301460429563056973573460338390129746800158669780364960267078500152089196916464173404341713566519306574075542755056061465307", "id": "MD_1210587470068611426631339"}

PO_1002213104481737704249617

10022131044817377042496174352662706598346413516071578988882849085975949241966770155572545119048401566551122903335377147467209015991644053866364109129294092

2025-07-10T09:53:40

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_8442587545745527079298355

84425875457455270792983553939186390302474781740090105006936843402121337029252588967827554261725366367227867070734028008383375457991119227904098855520580

11328679664706419606192408535333405286005054335951666728316859323587079057074701741039366793396297270834284720569209614145077826683705840740598199320531203

[ [ -5.362923191628803, 0, -1.247355399583117 ], [ -2.6814615961332775, -6.827465010102393, -0.623677700589616 ], [ -5.362923191628803, 0, 10.905091560416883 ] ]

[ [ -4.4051357318953235, 0, 6.78714683921538 ], [ -6.320710651362283, 0, 2.8705893216183864 ], [ -9.002172247336121, -3.4137325050511964, 8.3231351014278 ], [ -7.086597327869161, -3.4137325050511964, 0.08724565902479203 ], [ -8.044384787602642, -3.4137325050511964, 4.205190380226295 ], [ 0, 0, 0 ], [ -5.362923191788241, -3.4137325050511964, 4.828868080017854 ], [ -8.044384787443203, 0, 10.281413860625324 ], [ -4.5065176922564385, -1.2764145881111228, 0.2496306347330602 ], [ -11.978180091641836, -5.55105042199127, 8.068661693475832 ], [ -6.219328637491163, -1.2764145881111228, 9.40810553827586 ], [ -4.110589483763096, -5.55105042199127, 0.3417190664770999 ], [ -3.5378670953462037, -2.1373179169400744, 3.9555597454932356 ], [ -9.473512675351692, -4.690147093162318, 5.170587146994612 ], [ -7.187979341740281, -2.1373179169400744, 5.702176402367317 ], [ -6.615256899972822, -4.690147093162318, 3.2397936131595793 ] ]

[ true, true, true ]

Cr2Pd2Rb4S8

CrPdRb2S4

A4B2CD

[ "Cr", "Pd", "Rb", "S" ]

[ 0.125, 0.125, 0.25, 0.5 ]

[ 37, 37, 37, 37, 24, 24, 46, 46, 16, 16, 16, 16, 16, 16, 16, 16 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004769968" ]

null

data/MD/3794/MD_1265777651201894864683794.json

null

{"alex_mp_file_key": "535025", "alex_mp_id": "alex<agm004769968>", "alex_mp_split": "train", "chemical_system": "Cr-Pd-Rb-S", "dft_bulk_modulus": NaN, "dft_mag_density": 5.011642323990691e-08, "hhi_score": 4847.816631436653, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 17.758657455444336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fddd", "hash": "12657776512018948646837946767484451776445555445245955903798589510093131073345033293810704522706692846740081220921583611986961142846191498665373037914298169", "id": "MD_1265777651201894864683794"}

PO_1002213685481049115554851

10022136854810491155548514998429188548010845786153098385777840984235597864980784568264531681788142040235672515683810258544019352650412053024313213602930626

2025-07-10T10:01:42

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.080736

CO_1275394597752065989785327

12753945977520659897853270357278273536155953738676716673723820113513016017413866849978932127047982540509969776160379960546529320345534410418738840239478643

5838212790675443593480215120840888323914994744477350621339799986320521218211069806227233643132607767071134124842184536628453865639885396632909482215146719

[ [ 6.464447324259734, 0, -0.9438075250285923 ], [ -1.904153354270827, 8.685270307846555, -3.4901590589311016 ], [ 0, 0, 9.55201186 ] ]

[ [ 0.43646013275132345, 0.6017597349534762, 2.7740895374741386 ], [ -0.04936115546308709, 2.817699538323035, -0.5534598233671203 ], [ 3.7057699529971617, 3.3412800285382738, 1.6840421792071285 ], [ 2.7622816228581266, 2.1435109892494433, 5.861320921323561 ], [ 1.79801234713078, 6.541759318597111, -0.743275645283254 ], [ 0.8545240169917453, 5.343990279308281, 3.434003096833178 ], [ 4.609655125451994, 5.867570769523519, 5.671505099407426 ], [ 4.123833837237584, 8.083510572893077, 2.3439557385661676 ], [ -1.3002264020532959, 5.930624094904424, 0.6463347353864249 ], [ -0.6039269522175312, 2.7546462129421303, 5.415518065682474 ], [ 3.232223662129867, 0, -0.47190376251429617 ] ]

[ true, true, true ]

CaLi2Sr8

A8B2C

[ "Ca", "Li", "Sr" ]

[ 0.09090909090909091, 0.18181818181818182, 0.7272727272727273 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 3, 3, 20 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003535933" ]

null

data/MD/3406/MD_1019981918824481733993406.json

null

{"alex_mp_file_key": "198243", "alex_mp_id": "alex<agm003535933>", "alex_mp_split": "train", "chemical_system": "Ca-Li-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0006594037614587, "hhi_score": 2942.4328405658885, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 14.671026229858398, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "10199819188244817339934060981542607595043980440705139114475077956348856596399812924901689087077438743289509304727052278129073557361463053876604780176133907", "id": "MD_1019981918824481733993406"}

PO_1002291064286094617175072

10022910642860946171750724252842840420351125237247056622149638021087207771526968630588211832556727130350844690674456659957848614594933305198165530230456005

2025-07-10T10:38:10

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.043345

CO_1773802359732517985019146

1773802359732517985019146791306107912917508356565718297283246567455694514162406182533542737578279800177172320699233077188421436794914180397092245742756145

11311441197942748898470556717026049811132317306688988774931862470975993208474951100077848630202034997451772442982387063508713968532257376023190521750504861

[ [ -2.2387035600000003, -3.8775483090053204, -5.483242297987569e-16 ], [ -2.2387035599999994, 3.8775483090053204, 2.7416211489937844e-16 ], [ 0, 0, -7.07731111 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -3.538655555 ], [ -2.23870356, 1.2925161030017738, -5.195358259058571 ], [ -2.23870356, -1.292516103001774, -1.8819528509414305 ], [ -2.23870356, 1.2925161030017738, -1.8862743986514177 ], [ -2.23870356, -1.292516103001774, -5.191036711348583 ] ]

[ true, true, true ]

Ga2HoPt2Sm

A2B2CD

[ "Ga", "Ho", "Pt", "Sm" ]

[ 0.3333333333333333, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

[ 62, 67, 31, 31, 78, 78 ]

6

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004752195" ]

null

data/MD/6034/MD_1142566266566166904206034.json

null

{"alex_mp_file_key": "552709", "alex_mp_id": "alex<agm004752195>", "alex_mp_split": "train", "chemical_system": "Ga-Ho-Pt-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0003376178465789, "hhi_score": 5672.6851532727405, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 116.18231201171876, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "11425662665661669042060341182543071645248692670278723254457700881900288503746703502468548228026938523127140210587293517991858996990542571896206973947117724", "id": "MD_1142566266566166904206034"}

PO_1002162951108781452755532

10021629511087814527555325502379667705799043560168010519996603320237605757556411055876076817140482798795990578416468034580958547014582322418907317613776257

2025-07-10T11:31:49

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.066658

CO_2432824667604762605813591

2432824667604762605813591811272099040992053129067246401487043070529685193011664619590598868060211800517942210274331622991566228314832251129622212678594466

4750786493252331361100728088113515720799155028627295032118147225583936658899816049810544196013229045684920253692014461985813539414894832986327811396115339

[ [ 6.35663709, 0, 3.892317632804923e-16 ], [ -3.7087487576833505e-16, 6.056846366259277, 3.4969218800000013 ], [ 3.7087487576833505e-16, -6.056846366259277, 3.4969218799999986 ] ]

[ [ 0, 0, 0 ], [ 3.1783185450000007, -2.018948788753093, 3.496921879999999 ], [ 3.1783185449999998, 2.018948788753092, 3.4969218800000004 ], [ 4.634396216879325, -2.0817559032116315, 5.546660893894213 ], [ 4.634396216879325, -3.762671288684277, 2.4176598163934018 ], [ 4.634396216879326, -0.21241917436337016, 2.526444929712384 ], [ 1.722240873120677, -2.081755903211631, 1.4471828661057857 ], [ 1.7222408731206764, -0.21241917436337002, 4.467398830287615 ], [ 1.7222408731206766, -3.762671288684277, 4.576183943606597 ] ]

[ true, true, true ]

AgBr6NaV

A6BCD

[ "Ag", "Br", "Na", "V" ]

[ 0.1111111111111111, 0.6666666666666666, 0.1111111111111111, 0.1111111111111111 ]

[ 11, 23, 47, 35, 35, 35, 35, 35, 35 ]

9

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005101236" ]

null

data/MD/1861/MD_5490607556186314323401861.json

null

{"alex_mp_file_key": "389764", "alex_mp_id": "alex<agm005101236>", "alex_mp_split": "train", "chemical_system": "Ag-Br-Na-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0037611163391292, "hhi_score": 5510.5985100735015, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.161346435546877, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P312", "hash": "5490607556186314323401861652344153462967176715934993780519556185504531223108358267497676663492416015857803596297873218260139560538460035303299065131486548", "id": "MD_5490607556186314323401861"}

PO_1002105784245893692491470

10021057842458936924914707694090252100500419225740180751958891281384436155096312856891762382225097919138519394249185291377411039304837659351404225910934092

2025-07-10T11:31:51

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_7263906109432222787454362

7263906109432222787454362542031831100110686183803597806705026708482138367882310111741549518670089962118352307766671934734058086917001534659265850755702992

9219177874110819918203940766421633791471203746657631349855434854095765027644591876886615210754480882254803588079217959779654535370312474831101746277655260

[ [ -3.0959164151355147, 4.978670476975004, -1.150387312423072 ], [ 5.862751757307147, 0, -1.150387312423072 ], [ -2.7668353421716323, -4.978670476975004, -5.899963715153856 ] ]

[ [ -0.44433092956119036, -0.7995334045707502, -2.264456419265754 ], [ 0.4443309295611912, 0.799533404570751, -5.9362819207342445 ], [ -1.3834176710858155, -2.489335238487502, -7.050351027576928 ], [ -2.9313758786535735, 0, -7.625544683788464 ], [ -4.31479354973939, -2.489335238487502, -6.475157371365392 ], [ -2.6114000556057437, -1.131781493782343, -5.5894570976160685 ], [ 0.41787701246284426, -2.815265245503699, -5.5894570976160685 ], [ 2.611400055605744, 1.1317814937823438, -2.611281242383931 ], [ -0.4178770124628433, 2.8152652455036993, -2.611281242383931 ] ]

[ true, true, true ]

Cs2Rh3S4

A4B3C2

[ "Cs", "Rh", "S" ]

[ 0.2222222222222222, 0.3333333333333333, 0.4444444444444444 ]

[ 55, 55, 45, 45, 45, 16, 16, 16, 16 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002182798" ]

null

data/MD/0683/MD_7704837224261248110220683.json

null

{"alex_mp_file_key": "307202", "alex_mp_id": "alex<agm002182798>", "alex_mp_split": "train", "chemical_system": "Cs-Rh-S", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0055208710859944, "hhi_score": 5966.039516543766, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.97101593017578, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fmmm", "hash": "7704837224261248110220683826443787924768235229935575995646383857366402061499205879338190137231250976218806072245486399298678852287824669516410691379528221", "id": "MD_7704837224261248110220683"}

PO_1002123896593157135718820

10021238965931571357188202819347625739800434719405725155484237624910041940843419535612636472480987135598927670689799270217311534995992396397459084647770791

2025-07-10T09:23:29

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.097563

CO_4556416822580410817446670

4556416822580410817446670640495886826867533040582645438013128760552833813694843778413979437255441716194948233833801542417415554032998755554903114917276396

525787644803274563851396804672925801602959735006350594206397146675689776493646652208491357413257579310954465553986681576354093023412320338712673196671924

[ [ 0.0029367249582731647, -3.481556310890068, 0.003550626940732101 ], [ 3.4815575494671833, 0, 0.003550626940732527 ], [ 0, 0, 8.91514411 ] ]

[ [ 2.2493500839674794, -2.2474535365765065, 8.83393223241884 ], [ 2.252528813869324, -2.2506295863211156, 5.108941609890292 ], [ 0.5124200411029247, -0.511987992352949, 2.5903763979480603 ], [ 0.5084154512130986, -0.5079867789470954, 6.75749666464745 ] ]

[ true, true, true ]

AuPbSnTl

ABCD

[ "Au", "Pb", "Sn", "Tl" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 81, 50, 82, 79 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005189716" ]

null

data/MD/1247/MD_1273960656729834404881247.json

null

{"alex_mp_file_key": "468513", "alex_mp_id": "alex<agm005189716>", "alex_mp_split": "train", "chemical_system": "Au-Pb-Sn-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -4.9971040250805963e-08, "hhi_score": 2871.537545267742, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.774208068847656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4mm", "hash": "12739606567298344048812474850524864360889687130447650220454619236424369179170023768833597969359142944524933907488072191924010537871710560280278263136924723", "id": "MD_1273960656729834404881247"}

PO_1002194505519377079016701

10021945055193770790167012993938051401063867916461015749572949556037833358020251023363390020743354859490490305633005412976030406136209355768567509460050696

2025-07-10T09:35:34

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.061322

CO_7005425795113676185435314

7005425795113676185435314087145872347728698231647306227620447231545902894882315859177831216310562591907849773976828902825226595084291612047996522001269293

562032864673240027059816007968776579076394231979922964132189047132160433818726898786039590882662561357663668416059091274656855597042378410699649314010796

[ [ -2.506540782355287, -4.953651125185071, -1.0373684439395097 ], [ -5.551702996708088, 0, -1.0373684439395097 ], [ 0, 0, -7.97386754 ] ]

[ [ -5.64481650348993, -2.5339593895020593, -8.147474323845133 ], [ -3.248672090570218, -1.0609754748177012, -5.888063874033885 ], [ -2.4134272755734445, -2.419691735683011, -1.9011301040338862 ], [ -4.809571688493156, -3.89267565036737, -4.160540553845133 ], [ -2.8201498277110026, -4.443494459943273, -7.017769098939509 ], [ -5.238093951352373, -0.5101566652417978, -3.030835328939509 ], [ -6.2307923006783446, -1.366229909355479, -5.2620888983822605 ], [ -4.026046568757006, -0.01090467036791461, -0.799581759496759 ], [ -1.82745147838503, -3.587421215829592, -4.786515529496759 ], [ -4.03219721030637, -4.942746454817156, -9.249022668382262 ] ]

[ true, true, true ]

Ni4Sr4Zn2

Ni2Sr2Zn

A2B2C

[ "Ni", "Sr", "Zn" ]

[ 0.4, 0.4, 0.2 ]

[ 38, 38, 38, 38, 30, 30, 28, 28, 28, 28 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003400632" ]

null

data/MD/9125/MD_8782044027921171464189125.json

null

{"alex_mp_file_key": "427195", "alex_mp_id": "alex<agm003400632>", "alex_mp_split": "train", "chemical_system": "Ni-Sr-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 2.1660723140879625e-07, "hhi_score": 2307.247766843428, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 54.73628234863281, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "8782044027921171464189125739133883751541818224666476778754749336092790622003294953032021023620650215837191432506096613691589185671525340164192877674443127", "id": "MD_8782044027921171464189125"}

PO_1002155406421131586569126

10021554064211315865691265701612211862667982669062298521424047577479724494875122045808615821387280124961284760911640065884819233864466991895021684584960011

2025-07-10T09:38:17

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.000919

CO_1286314502465121891687830

12863145024651218916878300533434920236168472378393869049080306261783898695158321703695770961882949967119082694122673733739404555480499791840477145846324863

6493852419940195578204823280213787311959600901626755856439898446484568795647949455857716739672481004968225658844242191659555618892735396502856281140409482

[ [ -2.1701787500000003, -3.7588598565063167, -5.315404919530208e-16 ], [ -2.1701787499999994, 3.7588598565063167, 2.657702459765104e-16 ], [ 0, 0, -7.30423523 ] ]

[ [ 0, 0, -3.6453307387513405 ], [ 0, 0, -7.29744835375134 ], [ -2.17017875, -1.2529532855021062, -5.202360392514095 ], [ -2.17017875, 1.2529532855021062, -1.5502427775140935 ], [ -2.17017875, 1.2529532855021062, -5.6950412847069165 ], [ -2.17017875, -1.2529532855021062, -2.042923669706917 ] ]

[ true, true, true ]

Au2Si2Tm2

AuSiTm

ABC

[ "Au", "Si", "Tm" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 69, 69, 14, 14, 79, 79 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002188433" ]

null

data/MD/4021/MD_6942627114613399404114021.json

null

{"alex_mp_file_key": "407261", "alex_mp_id": "alex<agm002188433>", "alex_mp_split": "train", "chemical_system": "Au-Si-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001092079903766, "hhi_score": 1900.4421217420115, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 89.3843002319336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3mc", "hash": "6942627114613399404114021499008031557226676933280098316448940733835599176888728201644322601213919917353185220211599393769588620822236218804691272437237531", "id": "MD_6942627114613399404114021"}

PO_1002188317510533131188900

10021883175105331311889005626074164160445445962754775910563110365819653155542396754505854295233030418543721498755957963795963904195297011231170612627441643

2025-07-10T09:08:31

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.035887

CO_3002496302416063983085131

3002496302416063983085131154863459111622573098595384183902051843696365155592875517772651274015671104069104600727935784552177924642599815435419917058426836

1185600401934317798565659764240901008591262320513370851889138813132861309265457729342978154796553241417297521370724481498911831328360368828959368319969008

[ [ 5.37001551, 0, 3.288186152846571e-16 ], [ -2.685007757591971, 4.841176430022812, -1.3563920026353447 ], [ 0, 0, 7.58192999 ] ]

[ [ 3.485186542713952, 1.4200330899247184, 0.7363359827345275 ], [ 0.8001787866425554, 3.4211433400980935, 1.698237009630128 ], [ -0.800178790305923, 3.4211433400980935, 5.489202004630128 ], [ 1.8848289657654735, 1.4200330899247184, 4.527300977734527 ], [ 0.8212341628376306, 0, 1.8954824975 ], [ 4.54878134716237, 0, 5.6864474925 ], [ 4.618030757389937, 1.2751615146092217, 3.4861262331167966 ], [ 1.9330230011634115, 3.5660149154135903, 6.53037674924786 ], [ -1.9330230049819082, 3.5660149154135903, 2.739411754247859 ], [ 0.7519847512446171, 1.2751615146092217, -0.3048387618832034 ] ]

[ true, true, true ]

Ga2Rh4Tm4

GaRh2Tm2

A2B2C

[ "Ga", "Rh", "Tm" ]

[ 0.2, 0.4, 0.4 ]

[ 69, 69, 69, 69, 31, 31, 45, 45, 45, 45 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003400680" ]

null

data/MD/7722/MD_5196216069549299430427722.json

null

{"alex_mp_file_key": "48959", "alex_mp_id": "alex<agm003400680>", "alex_mp_split": "train", "chemical_system": "Ga-Rh-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -3.915297708625848e-05, "hhi_score": 4607.666533170835, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 116.14532470703124, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "5196216069549299430427722670984244371667553549801267172466910970718071703724064872670987086787744453409320592742495774297028243886128511465352474918157297", "id": "MD_5196216069549299430427722"}

PO_1002102342716003460342000

10021023427160034603420003135297296132395961243738663013890189157220286344223590906017708537086612206592131385385298477531636168447582069385010685319144701

2025-07-10T09:12:14

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.005382

CO_7693783550543700308231598

7693783550543700308231598394104729131512893142476116647548309350856655716505810250231605165700211404416872629399938564254787818746893660583281444875294859

10773816149560274114876671715926145586051567785432974769126275292963601681429304341372117720849480989599993326021215572597576833579645915767026658665079336

[ [ 3.65702999, 0, 2.2392850358196883e-16 ], [ -3.0061757187089515e-16, 4.90945752, 3.0061757187089515e-16 ], [ 0, 0, 4.90945752 ] ]

[ [ 1.8285149949999997, 2.45472876, 2.4547287600000005 ], [ -1.5030878593544757e-16, 2.45472876, 1.5030878593544757e-16 ], [ 0, 0, 2.45472876 ], [ 1.828514995, 0, 1.1196425179098441e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

CEr2FeLi

A2BCD

[ "C", "Er", "Fe", "Li" ]

[ 0.2, 0.4, 0.2, 0.2 ]

[ 3, 68, 68, 26, 6 ]

5

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004993202" ]

null

data/MD/3476/MD_7396053480029575371833476.json

null

{"alex_mp_file_key": "551286", "alex_mp_id": "alex<agm004993202>", "alex_mp_split": "train", "chemical_system": "C-Er-Fe-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 0.000168444873671, "hhi_score": 2810.420319622041, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.40769958496094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "7396053480029575371833476630113230421185661291404841058608499341134916112698062389851891475972740698563698918123840526927578070177835547713582373637657953", "id": "MD_7396053480029575371833476"}

PO_1002192096036275296410574

10021920960362752964105747330338394543892736057621012650358759272995041604099861586707443087437817651645821140015266655716086383340078612584154762650662116

2025-07-10T09:15:44

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.051703

CO_2717467855885257688219149

2717467855885257688219149234881712900653131654716712055516765380037957073148677293184374650822634602990586844848315164212408119531413278716885263340022626

2827436446612424929401511781802665404148113303040394300452707301488670928615938233348796833297391881000113060100519304176961012354512965524063526223809262

[ [ 5.49092685, 0, 3.3622229956023795e-16 ], [ -3.760256847131727e-16, 6.14096546, 3.760256847131727e-16 ], [ 0, 0, 7.13874924 ] ]

[ [ 2.6434200953288687, 1.877166023136978, 5.343532988745925 ], [ 2.6434200953288687, 1.877166023136978, 1.7952162512540764 ], [ 5.388883520328869, 4.263799436863022, 1.7741583687459246 ], [ 5.388883520328869, 4.263799436863022, 5.364590871254077 ], [ 5.415335236789716, 1.1692735374843755, 3.5693746200000005 ], [ 2.6698718117897156, 4.9716919225156255, 4.679108283848766e-16 ], [ 2.7545473947435655, 5.110839690415837, 3.5693746200000005 ], [ 0.009083969743565937, 1.030125769584163, 6.363324404552293e-17 ], [ 1.8230313670684575, 0.6578080609635892, 1.5190760323689982e-16 ], [ 4.568494792068458, 5.483157399036411, 3.5693746200000005 ], [ 1.8330278190359564, 0.572723633502888, 3.56937462 ], [ 4.578491244035956, 5.568241826497112, 6.213082088315459e-16 ], [ 2.425308840081946, 4.260943519466195, 1.9069624483199392 ], [ 5.170772265081947, 1.8800219405338057, 5.476337068319939 ], [ 5.170772265081947, 1.8800219405338057, 1.6624121716800617 ], [ 2.425308840081946, 4.260943519466195, 5.2317867916800616 ] ]

[ true, true, true ]

Ca4Mn2N8Re2

Ca2MnN4Re

A4B2CD

[ "Ca", "Mn", "N", "Re" ]

[ 0.25, 0.125, 0.5, 0.125 ]

[ 20, 20, 20, 20, 25, 25, 75, 75, 7, 7, 7, 7, 7, 7, 7, 7 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004853264" ]

null

data/MD/2880/MD_2342101610607028436942880.json

null

{"alex_mp_file_key": "578536", "alex_mp_id": "alex<agm004853264>", "alex_mp_split": "train", "chemical_system": "Ca-Mn-N-Re", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0332446869154721, "hhi_score": 2283.475742427649, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.34440612792969, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmn2_1", "hash": "234210161060702843694288027049429909209936126173720100487778362830458311585730299865519881197861057600912884879934405948122129996600141093080877959854931", "id": "MD_2342101610607028436942880"}

PO_1002187653887634067161018

10021876538876340671610182493698205094318647202478004056888615137267915091082129233928533934617597886426748600299680993268296068139802175365478486404678908

2025-07-10T09:19:28

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.009481

CO_1316496483872359128875055

13164964838723591288750550224824081000522066383337512030447354553907116683228040619084955061712421056182849652280604820807695747234852109736900910824720879

9852261581387403063891645940924041214164716832784642532885403628621673982509844489335386312967904511466651105679626094773710539291179129594850664014849872

[ [ 4.29894749, 0, 2.632346141665524e-16 ], [ -4.26953803863035e-16, 6.972684763644454, -2.468795313281077 ], [ 0, 0, 7.41142144 ] ]

[ [ 2.149473745, 0, 3.70571072 ], [ 0, 0, 0 ], [ 2.149473745, 3.486342381822227, -1.2343976566405384 ], [ -2.134769019315175e-16, 3.486342381822227, 2.471313063359461 ], [ 2.1494737449999994, 5.122544430417861, 3.7119571773939426 ], [ 2.149473745, 1.850140333226593, 1.23066894932498 ], [ -1.1348388130437674e-16, 1.8533324283113897, 4.94519254372025 ], [ -3.1346992255865827e-16, 5.119352335333065, -0.002566417001326805 ] ]

[ true, true, true ]

DySb4Sc2Tb

A4B2CD

[ "Dy", "Sb", "Sc", "Tb" ]

[ 0.125, 0.5, 0.25, 0.125 ]

[ 65, 66, 21, 21, 51, 51, 51, 51 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004841183" ]

null

data/MD/1470/MD_6241723015080791394021470.json

null

{"alex_mp_file_key": "284337", "alex_mp_id": "alex<agm004841183>", "alex_mp_split": "train", "chemical_system": "Dy-Sb-Sc-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 3.53350715731581e-07, "hhi_score": 3402.7554143979173, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 63.74949264526367, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "6241723015080791394021470820220084525881923958463426278893088433632223678721867029472944541051790082179606288577798598757544053005018624332974595354849355", "id": "MD_6241723015080791394021470"}

PO_1002106923467779290766509

10021069234677792907665095611493956987305445853727470203876698515188001522007912714667828556165485377934912721095222475194418819291401106935199199890883843

2025-07-10T09:22:49

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.087824

CO_4074815712920731004251408

4074815712920731004251408548392984356086139639075526805281771955623318916966908215344661051230001565961735544471985106630680560342608343967738389637899830

8950755909464039819089409998372192385825122959739015626709328087761252752340429542719901918621988811478815549219766559163760554963351682608396404462359063

[ [ 4.82078074, 0, 2.9518768513161044e-16 ], [ -3.2957515125432814e-16, 5.38237068, 3.2957515125432814e-16 ], [ 0, 0, 5.64236392 ] ]

[ [ 1.6051246483844148, 2.69118534, 2.630731137709888e-16 ], [ 3.215656091615585, 0, 2.82118196 ], [ 0.7647842277153902, 0, 4.169066190033245 ], [ 0.7647842277153902, 0, 1.4732977299667553 ], [ 4.05599651228461, 2.69118534, 1.3478842300332452 ], [ 4.05599651228461, 2.69118534, 4.294479689966756 ], [ 3.1582487401216355, 0, 1.9338696052505608e-16 ], [ 1.6625319998783643, 2.69118534, 2.8211819600000005 ] ]

[ true, true, true ]

Hg2Zn6

HgZn3

A3B

[ "Hg", "Zn" ]

[ 0.25, 0.75 ]

[ 30, 30, 30, 30, 30, 30, 80, 80 ]

8

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003261601" ]

null

data/MD/8700/MD_8940760819590562902608700.json

null

{"alex_mp_file_key": "430992", "alex_mp_id": "alex<agm003261601>", "alex_mp_split": "train", "chemical_system": "Hg-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -1.5991398206847775e-05, "hhi_score": 2506.5969955924265, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 58.83681106567383, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmmn", "hash": "8940760819590562902608700840060272946821180909565663624588859839891355943567055549710238602955365329093915407658290032204823864110445796544715476189161004", "id": "MD_8940760819590562902608700"}

PO_1002132805321273945592501

10021328053212739455925017091339577194029319533886714291861386885612945449290104867734228153414690361539076626911401655869133808050556324681881635303138059

2025-07-10T08:45:34

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.068227

CO_6879414977825881286773775

6879414977825881286773775872266259743609089312931863775894617757735258799236202365613611421939513819679430128743525246993211597129867333330743581933464156

1382404045908497320134509221820877852881405735455927065085385000049174660812055196553359680340768375240137586224409734649620549217780763010791993719171324

[ [ 2.87613231, 0, 1.7611231136828914e-16 ], [ -2.284060847635644e-16, 3.73015444, 2.284060847635644e-16 ], [ 0, 0, 5.92410957 ] ]

[ [ 1.4380661549999998, 1.86507722, 2.962054785 ], [ 0, 0, 1.5813899246459109 ], [ 0, 0, 4.342719645354089 ], [ 1.4380661549999998, 1.86507722, 2.0225919806592677e-16 ] ]

[ true, true, true ]

AuPt2Zn

A2BC

[ "Au", "Pt", "Zn" ]

[ 0.25, 0.5, 0.25 ]

[ 30, 78, 78, 79 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003171422" ]

null

data/MD/0047/MD_9299488552611162899980047.json

null

{"alex_mp_file_key": "231118", "alex_mp_id": "alex<agm003171422>", "alex_mp_split": "train", "chemical_system": "Au-Pt-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 1.3452634982554363e-06, "hhi_score": 5933.354725927888, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 171.22793579101562, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmmm", "hash": "9299488552611162899980047771834649364533602023370689197489033663005001946995746304267099610701456069941143800289716661264014786196362166697641549042529378", "id": "MD_9299488552611162899980047"}

PO_1002170706564212674328248

10021707065642126743282484778528144413849039884391571453531008015424596302875286404183859493486767475786110476853079881502057214888723467448055100231644753

2025-07-10T09:00:08

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.064114

CO_8910347768419610184942395

8910347768419610184942395300557841110878207865123165737439797965965140282127362700987649182956708543640296494462141140910180410571957715094550228117854077

13323622338742056470773797396319066449001317126119326721317254020142274297090387669698592684492722100144718532345228011642507102357721077576539971948233682

[ [ 5.140008614247938, 0, 0.026508545440536647 ], [ 0.01376529553437992, 4.767870557140562, -2.669091662652428 ], [ 0, 0, 5.59306933 ] ]

[ [ 2.506360809327789, 2.0877811921339515, 3.7423859444791083 ], [ 5.08895488784067, 4.45655416554547, 2.394039039733657 ], [ 2.500092202478057, 0.3068165707206743, 0.5609684458710442 ], [ 3.755628031313947, 3.6970838311162897, 3.4893728112038835 ], [ 1.2588865386940904, 1.0290709577651547, 4.980090420484157 ], [ 3.747914351594445, 1.0253049121694804, 4.985055789914668 ], [ 1.2666030336918357, 3.7018250015983107, 3.4838615591465265 ], [ 5.1021111450577195, 3.6829946782625287, 1.0122766764809212 ], [ 2.5002486338745706, 1.109098091669475, 1.994106355483807 ] ]

[ true, true, true ]

Cr2MgO6

A6B2C

[ "Cr", "Mg", "O" ]

[ 0.2222222222222222, 0.1111111111111111, 0.6666666666666666 ]

[ 12, 24, 24, 8, 8, 8, 8, 8, 8 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002174825" ]

null

data/MD/1500/MD_3046642059115338984481500.json

null

{"alex_mp_file_key": "141611", "alex_mp_id": "alex<agm002174825>", "alex_mp_split": "train", "chemical_system": "Cr-Mg-O", "dft_bulk_modulus": NaN, "dft_mag_density": 0.014584143030746, "hhi_score": 2169.1154807805483, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.62506866455078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "304664205911533898448150004274700735386597352479307672511165448076802100226451905235172731911920374282609950095684457573293586837368526570966062356810033", "id": "MD_3046642059115338984481500"}

PO_1002100703089816159808881

10021007030898161598088812507119866399710376533982020358971523533442160960924293199479101867272949509916534137070836587675427587450104635037818879595554158

2025-07-10T11:13:53

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.032232

CO_7448981661909796865364403

7448981661909796865364403016010074379978120936003343090997946438562813185116811128655096207392917136672206422113802633816085249852720229346122301109270812

5886439597911086595808152341042232029555128815833448591990248253403773502049883033138826870877232107197327004145812257555400179164681900906295736773549924

[ [ 5.368249931140641, 0, -2.8200868797778296 ], [ -1.4492169752706405, 5.2413470854438255, -2.726463317589932 ], [ 0, 0, 6.43672134 ] ]

[ [ 3.7312069369353216, 1.2292441692456244, 0.42439555971003384 ], [ 0.1878260189346783, 4.012102916198201, 0.46577558292220506 ], [ 0, 0, 0 ], [ 1.959516477935, 2.6206735427219128, -2.7732750986838806 ], [ 3.3632383605728884, 3.746048783678938, 1.9790130662803704 ], [ 0.8324258922550882, 1.1262707251065733, 2.116534367643131 ], [ 0.5557945952971115, 1.4952983017648875, -1.088841923648132 ], [ 0.2682815066477533, 4.389989732181158, -3.014830886788802 ], [ 3.086607063614912, 4.115076360337253, -1.2263632250108925 ], [ 3.650751449222247, 0.8513573532626678, 3.90500202942104 ] ]

[ true, true, true ]

CuF6PbTl2

A6B2CD

[ "Cu", "F", "Pb", "Tl" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 81, 81, 29, 82, 9, 9, 9, 9, 9, 9 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004927385" ]

null

data/MD/3621/MD_1225189368073220052333621.json

null

{"alex_mp_file_key": "528462", "alex_mp_id": "alex<agm004927385>", "alex_mp_split": "train", "chemical_system": "Cu-F-Pb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0055085940553531, "hhi_score": 4154.045352118807, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 27.63534545898437, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "12251893680732200523336216589756743193670662156961947159769545294833414616995208643491760033121536883553449505524946492959045701058468774516343875499594783", "id": "MD_1225189368073220052333621"}

PO_1002160303639027610728447

1002160303639027610728447010894138633344382327777584415001800468183411369100344268637403918569402017898210329807662089948016754635638605795818904602712303

2025-07-10T11:13:54

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.0158

CO_3692248585255848290024884

3692248585255848290024884442094866113698395756243056875167629643159847055523378417393647806210668487974403198078818562137540981366879532900823714590502903

9033891305388511159875305823354178315870993393236501422781612185281462441578516098945145502046013925871195331462301097128812408718853797605362491408520770

[ [ -3.5428929350000007, -6.1364705691968195, -8.677584985139043e-16 ], [ -3.542892934999999, 6.1364705691968195, 4.3387924925695214e-16 ], [ 0, 0, -13.85708156 ] ]

[ [ -3.5428929349999994, 2.0454901897322744, -3.46427039 ], [ -3.5428929350000002, -2.0454901897322744, -10.39281117 ], [ -3.5428929350000002, -2.0454901897322744, -3.4642703900000003 ], [ -3.5428929349999994, 2.0454901897322744, -10.39281117 ], [ 0, 0, 0 ], [ 0, 0, -6.92854078 ], [ -2.280748876737218, -3.840152717685879, -1.9225155599906076 ], [ -2.6197416237035673, -0.05511010806431371, -1.9225155599906072 ], [ -2.2807488767372166, 3.84015271768588, -8.851056339990604 ], [ -4.466044246296431, 0.05511010806431426, -11.934566000009394 ], [ -1.357597565440786, -2.2412077434466253, -5.006025220009395 ], [ -4.466044246296432, -0.05511010806431411, -5.006025220009395 ], [ -1.3575975654407846, 2.241207743446626, -11.934566000009394 ], [ -4.8050369932627826, -3.84015271768588, -5.006025220009397 ], [ -2.6197416237035673, 0.055110108064315676, -8.851056339990604 ], [ -5.728188304559215, -2.2412077434466258, -1.9225155599906076 ], [ -5.728188304559214, 2.241207743446626, -8.851056339990604 ], [ -4.805036993262781, 3.8401527176858803, -11.934566000009394 ] ]

[ true, true, true ]

Cd2Cl12In2Nd2

CdCl6InNd

A6BCD

[ "Cd", "Cl", "In", "Nd" ]

[ 0.1111111111111111, 0.6666666666666666, 0.1111111111111111, 0.1111111111111111 ]

[ 60, 60, 48, 48, 49, 49, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]

18

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005088914" ]

null

data/MD/4020/MD_2693073808812881178024020.json

null

{"alex_mp_file_key": "558287", "alex_mp_id": "alex<agm005088914>", "alex_mp_split": "train", "chemical_system": "Cd-Cl-In-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 1.687169969711541e-05, "hhi_score": 1954.8425252786333, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 9.006062507629395, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-31c", "hash": "2693073808812881178024020355589332877875546982209031913578432341254050049783642115252082451639248447112422570975962918839464264847446241110564379618458675", "id": "MD_2693073808812881178024020"}

PO_1002131170219657450642129

1002131170219657450642129246987158359272106561775721745728930704099100292698017130224939076032912659355641741069373890535429124161050236497775331710885592

2025-07-10T11:13:54

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.087145

CO_1146215553642963042160883

11462155536429630421608837087885384262832415581305873416176168384454922409841618575849854360829727662438202068012227925028508905213426919143813977060293421

4937705780271860006321527797091776460592123299974913224127100559511083201662192320463115652154098597546709730166647080360243641739808157743217936344216002

[ [ 5.23538483, 0, 3.205748637182055e-16 ], [ -2.617692412328622, 5.388555875503598, -2.242390998829361 ], [ 0, 0, 7.17554247 ] ]

[ [ 3.91777773002542, 1.0084547607108096, 2.387901994676844 ], [ 1.3000853166969148, 4.380101114792788, 2.545249476493796 ], [ 2.6176924163343185, 2.6915122075631377, 4.551334855675087 ], [ 1.3370602726356742e-9, 2.6970436679404597, 0.38181661549555246 ], [ 1.3176071009744637, 1.0084547607108096, 2.387901994676844 ], [ -1.3000853123540415, 4.380101114792788, 2.545249476493796 ], [ 2.6176923894308697, 1.2260077353558976, -0.48457981371185416 ], [ 2.824050867276336e-8, 4.1625481401477, 5.4177312848824934 ], [ 0, 0, 0 ], [ 2.6176924169129245, 3.8586447430799593, 0.12667290462113542 ], [ 7.584538689739705e-10, 1.529911132423638, 4.8064785665495044 ] ]

[ true, true, true ]

Hg2Li8Zn

A8B2C

[ "Hg", "Li", "Zn" ]

[ 0.18181818181818182, 0.7272727272727273, 0.09090909090909091 ]

[ 3, 3, 3, 3, 3, 3, 3, 3, 30, 80, 80 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003516040" ]

null

data/MD/9382/MD_1937856551021979414889382.json

null

{"alex_mp_file_key": "265809", "alex_mp_id": "alex<agm003516040>", "alex_mp_split": "train", "chemical_system": "Hg-Li-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 1.8821283472527122e-07, "hhi_score": 3066.6549834615616, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.41826629638672, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "1937856551021979414889382657821963326625640197968431882913806719972229054106917664453504896227601870733991876632092339108161531397433124495399305748841383", "id": "MD_1937856551021979414889382"}

PO_1002123582817919268681064

10021235828179192686810647239350308325094205441476080172763986980634271783298262841763621607524059273976018744408680509378301362454363956275293520256183269

2025-07-10T11:20:25

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.05654

CO_1262837081019149263239343

12628370810191492632393430780176084793570020841241499667109419144497259001699872429786826391405967634103222173860148717395489465609042891637210078680755049

7062398862648999454496702622753728252238845095833505292394667640680700436620299015739336797273023034136858992692416572331755062026253517768136840234550045

[ [ 3.4289171667429046, 0, -1.2470968903106447 ], [ -2.7360746072990005e-16, 4.46834893, 2.7360746072990005e-16 ], [ 0, 0, 5.33748568 ] ]

[ [ 0.49230966250553254, 2.234174465, 1.3536149430253472 ], [ 2.9638871119866868, 0, 2.8117796056013824 ], [ 1.999783581300163, 0, 0.16095824186664331 ], [ 1.40185054877626, 2.234174465, 3.8544153610108682 ] ]

[ true, true, true ]

CeNiRhTm

ABCD

[ "Ce", "Ni", "Rh", "Tm" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 58, 69, 28, 45 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005207561" ]

null

data/MD/4264/MD_1891100633677569802454264.json

null

{"alex_mp_file_key": "561369", "alex_mp_id": "alex<agm005207561>", "alex_mp_split": "train", "chemical_system": "Ce-Ni-Rh-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004872778064879, "hhi_score": 3971.833179499691, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 93.78369140625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "1891100633677569802454264206247373493304338247887030692296524188359761321144392784427390414112464083457703151695299450096020377033856633645839829388604381", "id": "MD_1891100633677569802454264"}

PO_1002172499356125429599342

10021724993561254295993428435246469603930205027272942150508279665737144153885468853934189836263404564567992766109075037317290196116330981198373353429063

2025-07-10T11:20:25

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.065464

CO_6088537259851878152923406

6088537259851878152923406769945440171974737082265579794455662652258484189428186906811945470408474914305562672331659522572714031511501089514182267818002749

13010270804283328237831838889445352551314408463663393256256918935252813131522612104720198203290351251089381749125538081134096091911026741467514262744190450

[ [ -2.140411649227166, -4.053249012863528, -1.178233444758218 ], [ -4.583687335369476, 0, -1.178233444758218 ], [ 0, 0, -9.50508736 ] ]

[ [ 0, 0, 0 ], [ -3.362049492298321, -2.026624506431764, -5.930777124758217 ], [ -5.161614657025742, -3.1113922566127297, -8.435007221502332 ], [ -1.5624843275709, -0.9418567562507986, -3.426547028014103 ], [ -2.71391809631937, -1.635934549758687, -8.452205771725277 ], [ -5.863043480509271, -3.534209602533937, -5.7062354265039605 ], [ -0.8610555040873702, -0.519039410329591, -6.1553188230124745 ], [ -4.010180888277271, -2.4173144631048413, -3.4093484777911582 ] ]

[ true, true, true ]

Au4LiSc2Sr

A4B2CD

[ "Au", "Li", "Sc", "Sr" ]

[ 0.5, 0.125, 0.25, 0.125 ]

[ 38, 3, 21, 21, 79, 79, 79, 79 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004803246" ]

null

data/MD/7756/MD_5176869091283309232787756.json

null

{"alex_mp_file_key": "533710", "alex_mp_id": "alex<agm004803246>", "alex_mp_split": "train", "chemical_system": "Au-Li-Sc-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001081371313936, "hhi_score": 1526.7119094562793, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 71.4031982421875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "5176869091283309232787756037706720825934520425003966268080365843013105268311418804754534867487054094739238609346981334408399282545794237007879315803878064", "id": "MD_5176869091283309232787756"}