colabfit/Alex_MP-20_train · Datasets at Hugging Face

PO_1002131928647174661431542

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2025-07-10T11:23:06

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.006183

CO_9909100275748188143400612

9909100275748188143400612430503809079735883588883092877336671716335956803728304372446309814870768906662244956926782976248115878241551000542913608372956394

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[ [ 4.1905094, 0, 2.5659469617534475e-16 ], [ -4.1821084187133435e-16, 6.829901358702101, -2.403012362101657 ], [ 0, 0, 7.2465049 ] ]

[ [ 0, 0, 0 ], [ -2.0910542093566718e-16, 3.4149506793510507, 2.421746268949171 ], [ 2.0952547, 3.4149506793510507, -1.2015061810508283 ], [ 2.0952547, 0, 3.62325245 ], [ -9.981576590731796e-17, 1.6301151642549279, 4.818569888558097 ], [ -3.183950759640164e-16, 5.1997861944471735, 0.024922649340244983 ], [ 2.0952547, 1.6411535825318486, 1.225566346318671 ], [ 2.0952546999999995, 5.188747776170253, 3.617926191579672 ] ]

[ true, true, true ]

As4Nd2TbTm

A4B2CD

[ "As", "Nd", "Tb", "Tm" ]

[ 0.5, 0.25, 0.125, 0.125 ]

[ 65, 60, 60, 69, 33, 33, 33, 33 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004839447" ]

null

data/MD/7609/MD_3155449653582714513387609.json

null

{"alex_mp_file_key": "346862", "alex_mp_id": "alex<agm004839447>", "alex_mp_split": "train", "chemical_system": "As-Nd-Tb-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -5.943813453260765e-05, "hhi_score": 3394.44207261518, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 73.47570037841797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "3155449653582714513387609180384621043483882744250329119050544689922896911260598330658411032502548976226136984372734099739841651276502182832216417460820689", "id": "MD_3155449653582714513387609"}

PO_1002179718348985392419549

10021797183489853924195494961065021584114874685711608728526711048966188245935877928190926948682917694483166139739765942252591475840655796236222149658695730

2025-07-10T11:30:02

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.04042

CO_9602224216457476285730980

9602224216457476285730980973095468827855314444113458535148214967465926497018072155585808028397563359362931540812807185296050068665436460866224117235417585

2385937384668057229664614466467974178719226510619422891954589298979337750691490812596076319407233633823814002577894250372654444470982774080839009683484419

[ [ 1.631829192105038, 4.615509949902551, 2.8264110700000002 ], [ 1.631829192105038, 4.615509949902551, -2.8264110699999994 ], [ -3.2636583842100757, 4.615509949902551, 0 ] ]

[ [ 2.220446049250313e-16, 10.38489738728074, 5.551115123125783e-16 ], [ 5.02633131607161e-16, 3.4616324624269112, 8.496339343189162e-16 ], [ 0, 0, 0 ], [ 5.843834731911275e-16, 6.923264924853825, 4.440892098500626e-16 ] ]

[ true, true, true ]

CaMgSrTl

ABCD

[ "Ca", "Mg", "Sr", "Tl" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 38, 20, 12, 81 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001392271" ]

null

data/MD/7869/MD_1259365314555751864837869.json

null

{"alex_mp_file_key": "255086", "alex_mp_id": "alex<agm001392271>", "alex_mp_split": "train", "chemical_system": "Ca-Mg-Sr-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 1.5854190172921433e-06, "hhi_score": 4668.0272221463065, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 28.828493118286133, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "1259365314555751864837869616751948015568642504391694215135221396640198799254332253092979464057906922116561102724478245518428078513299964042622111159225501", "id": "MD_1259365314555751864837869"}

PO_1002191980404317386099059

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2025-07-10T10:48:46

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.026633

CO_1134572080988169902836300

11345720809881699028363006655236402186954129551837762589137237400601078203147985303354655341239657315218940083765197272925680974088958594520596044881105745

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[ [ 5.08048438, 0, 3.1108994670425624e-16 ], [ -4.384672948044776e-16, 7.16071434, 4.384672948044776e-16 ], [ 0, 0, 14.39372148 ] ]

[ [ 0, 0, 7.19686074 ], [ -2.192336474022388e-16, 3.58035717, 2.192336474022388e-16 ], [ 0, 0, 0 ], [ -2.192336474022388e-16, 3.58035717, 7.19686074 ], [ -2.1901889927526243e-16, 3.5768500669376984, 10.774117801765705 ], [ -2.1944839552921517e-16, 3.5838642730623014, 3.619603678234295 ], [ -2.1474812697638902e-19, 0.0035071030623018006, 3.5772570617657053 ], [ -4.3825254667750123e-16, 7.1572072369376984, 10.816464418234295 ], [ 2.54024219, 1.7845519104930583, 12.583099990413174 ], [ 2.5402421899999994, 5.376162429506942, 1.8106214895868264 ], [ 2.54024219, 1.795805259506942, 5.386239250413174 ], [ 2.5402421899999994, 5.364909080493058, 9.007482229586826 ], [ 2.54024219, 1.793152071629685, 9.007264164706404 ], [ 2.5402421899999994, 5.367562268370316, 5.386457315293597 ], [ 2.54024219, 1.787205098370315, 1.8104034247064045 ], [ 2.5402421899999994, 5.373509241629685, 12.583318055293597 ] ]

[ true, true, true ]

Er4Pr2Y10

Er2PrY5

A5B2C

[ "Er", "Pr", "Y" ]

[ 0.25, 0.125, 0.625 ]

[ 59, 59, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 68, 68, 68, 68 ]

16

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003466031" ]

null

data/MD/5866/MD_1025554669261575349935866.json

null

{"alex_mp_file_key": "228710", "alex_mp_id": "alex<agm003466031>", "alex_mp_split": "train", "chemical_system": "Er-Pr-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -1.843854763780544e-05, "hhi_score": 2858.396172464541, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.26755142211914, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pbam", "hash": "10255546692615753499358662858878738252668444088875658105221471735628847198284842584315935267242950872604455354056946418585875864580561792940302889900727134", "id": "MD_1025554669261575349935866"}

PO_1002152166363040510831729

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2025-07-10T10:51:50

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.001642

CO_9513942275572712215792540

9513942275572712215792540619932148807643613716721371396904297015889527341223261325075899056848391301248275266766682877921205876346157029709098296703217397

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[ [ 3.63738025, 0, 2.2272530402221497e-16 ], [ -2.2272530402221497e-16, 3.63738025, 2.2272530402221497e-16 ], [ 0, 0, 10.94900244 ] ]

[ [ 1.8186901249999998, 1.818690125, 9.115161795116132 ], [ 1.8186901249999998, 1.818690125, 1.8338406448838678 ], [ 1.8186901249999998, 1.818690125, 5.47450122 ], [ 0, 0, 0 ], [ 0, 0, 7.267070476106483 ], [ 0, 0, 3.681931963893517 ] ]

[ true, true, true ]

Ag3HoY2

A3B2C

[ "Ag", "Ho", "Y" ]

[ 0.5, 0.16666666666666666, 0.3333333333333333 ]

[ 39, 39, 67, 47, 47, 47 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003436499" ]

null

data/MD/1768/MD_1564858148427581834031768.json

null

{"alex_mp_file_key": "190745", "alex_mp_id": "alex<agm003436499>", "alex_mp_split": "train", "chemical_system": "Ag-Ho-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002127609622812, "hhi_score": 2140.989102638504, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.26724624633789, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "1564858148427581834031768335451815722785699143379447097109741235559000231274788876172808145053854475516671987363967095845384943928678174302596116517612974", "id": "MD_1564858148427581834031768"}

PO_1002108318497403402246838

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2025-07-10T10:54:58

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.039943

CO_4261871918080711827207342

4261871918080711827207342038292674222252353269369118732869493685160622815439819152440998920139086126137135937607763613152447289031874898861117599202038232

5897566016387695383357680787086694878796599488994304250003685678241502051248998439450027799543530029315787560061946571779579187179252305401723565090228256

[ [ -2.3009405900000006, -3.9853460070775095, -5.635679057143445e-16 ], [ -2.3009405899999997, 3.9853460070775095, 2.8178395285717225e-16 ], [ 0, 0, -7.94791304 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -3.97395652 ], [ -2.30094059, 1.3284486690258372, -5.995240913408465 ], [ -2.30094059, -1.3284486690258372, -1.9526721265915359 ], [ -2.30094059, 1.3284486690258372, -2.113159565860431 ], [ -2.30094059, -1.3284486690258372, -5.8347534741395695 ] ]

[ true, true, true ]

CePd2Sb2Sm

A2B2CD

[ "Ce", "Pd", "Sb", "Sm" ]

[ 0.16666666666666666, 0.3333333333333333, 0.3333333333333333, 0.16666666666666666 ]

[ 58, 62, 51, 51, 46, 46 ]

6

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004754539" ]

null

data/MD/3892/MD_7138517813728732336303892.json

null

{"alex_mp_file_key": "594431", "alex_mp_id": "alex<agm004754539>", "alex_mp_split": "train", "chemical_system": "Ce-Pd-Sb-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.006547272537502, "hhi_score": 4594.266478852118, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 78.90847778320312, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "7138517813728732336303892319944861037809657028447069648063780722974156819128722355555591219284546541603935727277741311410895964041828110706752392321788226", "id": "MD_7138517813728732336303892"}

PO_1002170147264452473404629

10021701472644524734046297961204519418478782758720086373310984733669825742081824822217340584029899065363097707416181674843696547720240789182888086734101046

2025-07-10T10:58:05

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

unknown

null

0.001258

CO_3854496482401641031440304

3854496482401641031440304443842555656580418854604099179188010611954039484772240721772362694499863820551950091148742957285219873152590919888536017953081560

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[ [ 3.511540768276654, 0, -1.2338417373111539 ], [ -2.8352336891652e-16, 4.630288, 2.8352336891652e-16 ], [ 0, 0, 5.61388206 ] ]

[ [ 3.0303824291258503, 3.472716, 3.0106530899680553 ], [ 0.48115833915080364, 1.157572, 1.3693872327207912 ], [ 2.0562599507612966, 3.472716, 0.23827905747587314 ], [ 1.4552808175153573, 1.157572, 4.141761265212973 ] ]

[ true, true, true ]

Pd2Tb2

PdTb

AB

[ "Pd", "Tb" ]

[ 0.5, 0.5 ]

[ 65, 65, 46, 46 ]

4

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-999124" ]

null

data/MD/1354/MD_6236504710652553031111354.json

null

{"alex_mp_file_key": "30422", "alex_mp_id": "mp-999124", "alex_mp_split": "train", "chemical_system": "Pd-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -6.244617639394907e-08, "hhi_score": 5065.2049677900895, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 90.91159057617188, "mp_task_id": "mp-2893926", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "6236504710652553031111354125745969411367226222595591895285230447625800106406756399295998447268062783412416599097095991319473603466523030945180630312495235", "id": "MD_6236504710652553031111354"}

PO_1002106130599684575942263

10021061305996845759422634822856031546447642795197629884262466386142156737947315839425679562128680539030330390536807998377845693700974840320101818774669620

2025-07-10T10:58:08

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.09908

CO_3171105798079818997596382

3171105798079818997596382045022225940833938229828063668611193356715503716634460568722450769642744650383595334551341643264250870901119320227228225740369343

4789814438834665471935082705146902730424277841634216458349259801045099164095660364066422651223729169941379282035837022990901905368474781645346591078593822

[ [ -0.24434077284141206, -4.4161634776137815, -0.06016574589509312 ], [ -4.422917846205443, 0, -0.06016574589509312 ], [ 0, 0, -11.66057874 ] ]

[ [ 0, 0, 0 ], [ -3.8288845073452245, -3.6228932873645565, -7.132129331361016 ], [ -0.8383741117016301, -0.7932701902492246, -4.648780900429171 ], [ -3.0632433670948904, -2.8984430872548814, -2.110171498730175 ], [ -1.6040152519519641, -1.5177203903588994, -9.670738733060013 ], [ -2.3336293095234266, -2.2080817388068907, -0.06016574589509311 ], [ -1.7112273630885375, -1.6191645673811483, -7.065955984144683 ], [ -2.9560312559583175, -2.796998910232633, -4.714954247645504 ], [ -1.6644422355716664, -3.743874704096673, -8.88421867798999 ], [ -3.8301081829310637, -1.4550728719120096, -8.88421867798999 ], [ -0.837150436115791, -2.961090605701772, -2.896691553800197 ], [ -3.002816383475188, -0.6722887735171083, -2.896691553800197 ] ]

[ true, true, true ]

CaP2Pd7Sb2

A7B2C2D

[ "Ca", "P", "Pd", "Sb" ]

[ 0.08333333333333333, 0.16666666666666666, 0.5833333333333334, 0.16666666666666666 ]

[ 20, 51, 51, 15, 15, 46, 46, 46, 46, 46, 46, 46 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004593722" ]

null

data/MD/6009/MD_5849718807104185073936009.json

null

{"alex_mp_file_key": "428626", "alex_mp_id": "alex<agm004593722>", "alex_mp_split": "train", "chemical_system": "Ca-P-Pd-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 2.722184584404741e-08, "hhi_score": 6569.126517263149, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 95.1383819580078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "58497188071041850739360098062549115666428218404037388786383589261310724328126840733064105527618923771415031117966203027146602438655099323750153812794240", "id": "MD_5849718807104185073936009"}

PO_1002123404413078794984169

1002123404413078794984169657094568441577452924760936355009147143593491670481710211563495313792359088843052635906669298311555499608338273409303608512425937

2025-07-10T11:01:26

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.038315

CO_1016027443329991156411904

10160274433299911564119040378252286143960252075211828588683025278179027705131941151994383491712856827551237157321747335449636363250083634827756762228715098

9058573469874717068548553986771901299421888391119070836042571182288085186543917748566387964411922702772458695779359760313241415155256204096955549228005879

[ [ 5.14339465, 0, 3.1494208974370606e-16 ], [ -3.54678675661219e-16, 5.792342345697716, -3.1398637972497654 ], [ 0, 0, 6.58862463 ] ]

[ [ 2.571697325, 3.4324578534027603, 0.8236638402335212 ], [ -3.2241959316737765e-16, 5.2655115481763195, -2.2550287838958862 ], [ -1.4215291843398505e-16, 2.321533335700668, -0.7926244962177602 ], [ -3.296030635377351e-16, 5.3828265221812135, 1.030069572778527 ], [ -1.4787266537775624e-16, 2.414943892079103, 2.5326223593470694 ], [ 2.571697325, 0.5580716221926477, 2.5031035490315 ], [ 2.571697325, 3.325803048327464, 4.151010935775564 ], [ 2.571697325, 0.47002297920020164, 5.79920079404753 ] ]

[ true, true, true ]

Cd6NaSm

A6BC

[ "Cd", "Na", "Sm" ]

[ 0.75, 0.125, 0.125 ]

[ 11, 62, 48, 48, 48, 48, 48, 48 ]

8

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003771652" ]

null

data/MD/8701/MD_8684327634122586133738701.json

null

{"alex_mp_file_key": "533824", "alex_mp_id": "alex<agm003771652>", "alex_mp_split": "train", "chemical_system": "Cd-Na-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001796171292901, "hhi_score": 1597.536556544857, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.77793502807617, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "8684327634122586133738701233046238264620837864077757764645519382328377416331705643604592170121053732025444464379106909906734176270914719473705391282519105", "id": "MD_8684327634122586133738701"}

PO_1002122555095429296174959

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2025-07-10T10:01:43

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.027473

CO_1720225697399018758343989

1720225697399018758343989985259560070085369964664376347543848739446966788783582772250124493389235141858781973654630613334101467171241845648420357142278110

13033454187539878102180611023519614368001225440637068454137543074237800112849756267189746507188459334847903062052038113248055396942444125989200262366841638

[ [ 7.737929672010127, 0, -0.13551021892739867 ], [ -5.011911033193271e-16, 8.18507187, 5.011911033193271e-16 ], [ 0, 0, 11.0307674 ] ]

[ [ 4.085674300330236, 4.748544399060577, 8.166756786114588 ], [ 0.21670946432517252, 7.529063405939422, 2.7191281955782873 ], [ 3.6522553716798902, 3.436527470939422, 2.728500394958014 ], [ 7.521220207684954, 0.6560084640605778, 8.176128985494314 ], [ -2.5059555165966354e-16, 4.092535935, 5.5153837 ], [ 3.8689648360050635, 0, -0.06775510946369934 ], [ -2.5059555165966354e-16, 4.092535935, 2.5059555165966354e-16 ], [ 3.8689648360050635, 0, 5.447628590536301 ], [ 6.266124145920075, 6.54658230049687, 6.009626620134249 ], [ 2.3971593099150117, 5.73102550450313, 0.5619980295979478 ], [ 1.4718055260900516, 1.6384895695031299, 4.8856305609383535 ], [ 5.340770362095116, 2.4540463654968696, 10.333259151474655 ], [ 6.234621099742904, 6.595520435954006, 10.31008815415215 ], [ 2.36565626373784, 5.682087369045994, 4.8624595636158485 ], [ 1.5033085722672226, 1.5895514340459935, 0.5851690269204533 ], [ 5.372273408272286, 2.5029845009540064, 6.032797617456754 ], [ 3.0060129669856543, 7.935179170287339, 8.175163026355888 ], [ 6.874977802990719, 4.342428634712661, 2.592024216892189 ], [ 4.731916705024472, 0.24989269971266098, 2.7200941547167137 ], [ 0.8629518690194081, 3.8426432352873388, 8.303232964180413 ] ]

[ true, true, true ]

Ag2Br12K4Pr2

AgBr6K2Pr

A6B2CD

[ "Ag", "Br", "K", "Pr" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 19, 19, 19, 19, 59, 59, 47, 47, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]

20

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004955210" ]

null

data/MD/6605/MD_1238603310315664935606605.json

null

{"alex_mp_file_key": "54818", "alex_mp_id": "alex<agm004955210>", "alex_mp_split": "train", "chemical_system": "Ag-Br-K-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 5529.377411073673, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.828180313110352, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "12386033103156649356066050654397254213318089835263028440562529784329324291434421176928436526243324618866931419204037386462172389973854723410566731751134449", "id": "MD_1238603310315664935606605"}

PO_1002148657243868686339425

10021486572438686863394251304817079838633484412599846210814552382982035987593383445172090371792146903016957697900163335467751581727306993056470908539205548

2025-07-10T10:01:43

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_9520813688824537377936691

9520813688824537377936691715331111666969696893548963154980219057568375822841014277650331807585777848681178018706464354350665529570076147802208436852230287

6303557698935362908377602507347075499550128146412070574114447640475638673429758274263033489512375184155722549655334269774072562088631553998651053175919741

[ [ -2.3323974334084894, -4.566505038296131, -1.5406155396854784 ], [ -5.127674526737676, 0, -1.5406155396854784 ], [ 0, 0, -9.30360027 ] ]

[ [ -6.418701566646583, -3.9290550010775767, -6.54725378517658 ], [ -1.041370393499582, -0.6374500372185541, -5.837577564194377 ], [ 0, 0, 0 ], [ -4.977749054562243, -3.0470103047889254, -11.343216930626848 ], [ -2.4823229055839215, -1.519494733507205, -1.0416144187441088 ], [ -3.7300359800730822, -2.2832525191480655, -6.192415674685479 ], [ -4.282749882495433, -4.185039665339444, -4.352802269446229 ], [ -5.675102699940395, -1.9104221788935443, -4.352802269446231 ], [ -3.1209616127178914, -1.9104221788935443, -3.585407726558259 ], [ -3.1773220776507327, -0.3814653729566871, -8.032029079924726 ], [ -4.3391103474282735, -2.656082859402587, -8.799423622812698 ], [ -1.78496926020577, -2.656082859402587, -8.032029079924726 ] ]

[ true, true, true ]

Ir9PrTb2

A9B2C

[ "Ir", "Pr", "Tb" ]

[ 0.75, 0.08333333333333333, 0.16666666666666666 ]

[ 65, 65, 59, 77, 77, 77, 77, 77, 77, 77, 77, 77 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003539774" ]

null

data/MD/9770/MD_6151969864635514429899770.json

null

{"alex_mp_file_key": "369478", "alex_mp_id": "alex<agm003539774>", "alex_mp_split": "train", "chemical_system": "Ir-Pr-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 7.128793262950567e-07, "hhi_score": 7842.387798190018, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 213.79205322265625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "6151969864635514429899770768919482348696783703526403685334119749048661008096966798636010871801422026059785813809856176563083833901984295672123176929991507", "id": "MD_6151969864635514429899770"}

PO_1002185343173716313595004

10021853431737163135950047096484343895262653645443395591065807001890474554196296925834676697770421176907662759065545598464035520585386156608741621184365829

2025-07-10T10:05:36

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.085101

CO_2742105638013151431235418

2742105638013151431235418621407724878871699964040065690350639016703271717107704730306860041586819666438161517050914895792216218304915034837447745278050955

11375745530664103947204144317002224300323412854210454866064452173766739416832996402003046991837773580624764654744166899838970972216243534109712591525966147

[ [ -3.1812249755442297, 0, 0.8148498362217272 ], [ -0.30299420066925253, 3.7635335942074, -1.1829084032015467 ], [ 0.30299420066925253, -3.7635335942074, -5.434367636798454 ] ]

[ [ -2.4058976983751945, -2.105986461692435, -2.775499784193587 ], [ -0.7753272771690342, 2.105986461692435, -3.0269264195846866 ], [ -0.3024771211526968, 0.6444163462505305, -1.1808896917125036 ], [ -2.878747854391533, -0.6444163462505302, -4.62153651206577 ] ]

[ true, true, true ]

Au2P2

AuP

AB

[ "Au", "P" ]

[ 0.5, 0.5 ]

[ 15, 15, 79, 79 ]

4

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002120819" ]

null

data/MD/9698/MD_6964441810067886144609698.json

null

{"alex_mp_file_key": "153783", "alex_mp_id": "alex<agm002120819>", "alex_mp_split": "train", "chemical_system": "Au-P", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0002373731641407, "hhi_score": 1557.1301210403174, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 71.4863510131836, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imma", "hash": "696444181006788614460969839508865917725901552136135760949336452718299308570161929335040263592312235964870287908488005056118246028007378733658875061724124", "id": "MD_6964441810067886144609698"}

PO_1002103450158331636550701

10021034501583316365507019713001431307884055501984784905640026509920122446206806469345023013097197660389511128137781724007771774189777359651588026890941193

2025-07-10T10:05:39

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.05574

CO_7523402646100748994374088

7523402646100748994374088872494824744681142526880017557738184971684230495097516672350934816133184766664436141015271909939095928901716815979670600930415379

2388158482792944492779369484186890616296177422740081942455351341008750448711967240733845709104157065665514624925286333139060113384826652223480296424761228

[ [ 3.42397967, 0, 2.0965828716055555e-16 ], [ -2.0965828716055555e-16, 3.42397967, 2.0965828716055555e-16 ], [ 0, 0, 9.14296079 ] ]

[ [ 1.711989835, 1.711989835, 4.571480395 ], [ 0, 0, 7.520958128241621 ], [ 0, 0, 1.6220026617583787 ], [ 1.711989835, 1.711989835, 2.0965828716055555e-16 ] ]

[ true, true, true ]

Ho2NdRu

A2BC

[ "Ho", "Nd", "Ru" ]

[ 0.5, 0.25, 0.25 ]

[ 60, 67, 67, 44 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001122238" ]

null

data/MD/1595/MD_4841946044180198636151595.json

null

{"alex_mp_file_key": "284998", "alex_mp_id": "alex<agm001122238>", "alex_mp_split": "train", "chemical_system": "Ho-Nd-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002589907957299, "hhi_score": 3961.0336541738143, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 83.5347671508789, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "4841946044180198636151595559967154774372905425035935847928973518161773855215775476094595747837620248245704991728663674603497570314641088778166693129791898", "id": "MD_4841946044180198636151595"}

PO_1002154694077041556144936

1002154694077041556144936766006353243234862064842618499194220191322531920041436020581080955688176689509126855194609781581557754911211949439204148150814374

2025-07-10T10:09:56

DS_uluw9723f2n4_0

1

VASP

PBE

null

2.8477

unknown

null

0

CO_1893368415088840972731173

1893368415088840972731173384940696204228831996551359940093152846900858094821663855671761567822419712061428987959837748740076526587203066072894404970315915

9719163471401833282476656395317629472621488551484828656448233905843663720582393430689633239182964256616907005517717387604924114834234771472053117865325037

[ [ 8.00471874746301, 0, -2.625453869768006 ], [ -5.256640855196523e-16, 8.584746, 5.256640855196523e-16 ], [ 0, 0, 10.30557359 ] ]

[ [ 6.259561985016114, 6.4385595, 2.5697700598111757 ], [ 1.745156762446895, 2.1461865, 5.110349660420819 ], [ 5.914382503188014, 6.4385595, 7.6749325895641825 ], [ 2.090336244274995, 2.1461865, 0.0051871306678125916 ], [ 1.8047759076779994, 6.4385595, 2.4942338749831565 ], [ 6.19994283978501, 2.1461865, 5.185885845248837 ], [ 3.269999650807366, 6.4385595, 4.905484065334192 ], [ 4.734719096655643, 2.1461865, 2.7746356548978026 ], [ 0.002777637405369141, 8.539135244502, 7.848050841843762 ], [ 8.00194111005764, 0.045610755498000005, -0.1679311216117662 ], [ 8.00194111005764, 4.246762244502, -0.16793112161176577 ], [ 0.0027776374053693985, 4.3379837554980005, 7.848050841843762 ], [ 3.4247228594770784, 6.4385595, 0.18201440702841623 ], [ 4.5799958879859295, 2.1461865, 7.4981053132035775 ] ]

[ true, true, true ]

Cd2I8Rb4

CdI4Rb2

A4B2C

[ "Cd", "I", "Rb" ]

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

[ 37, 37, 37, 37, 48, 48, 53, 53, 53, 53, 53, 53, 53, 53 ]

14

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-1209531" ]

null

data/MD/0822/MD_6981068827335681364540822.json

null

{"alex_mp_file_key": "110953", "alex_mp_id": "mp-1209531", "alex_mp_split": "train", "chemical_system": "Cd-I-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 7.465439832255612e-06, "hhi_score": 4561.91626202987, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.812509536743164, "mp_task_id": "mp-2750004", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "6981068827335681364540822164738317199698508545576818991458863447175712931332109170077332962724748845421197577352525600096644141909615111102132174559334208", "id": "MD_6981068827335681364540822"}

PO_1002135908952963392177346

10021359089529633921773463019821761892650098300474200378491663739646881039240447845275033799192640018821014616649071865734039283560939650923321659110319088

2025-07-10T10:22:27

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.095816

CO_9194446260923454665877332

919444626092345466587733272596064810004942986150023242867083598204675244069753307073224896324824262306688391309216881770124711102498639800979946534231722

5851266044700817078308665647534592425358029914921168701522822111944870917764355686355526609210380458283763626174741846889944457102015903721084512786152929

[ [ 0.8492715352420406, -4.683569836141482, 2.010593663947107 ], [ 4.7599462760189555, 0, -2.010593663947107 ], [ -0.8492715352420406, 4.683569836141482, 4.629130686052893 ] ]

[ [ 3.357641823203706, 1.1708924590353702, 1.3092685110528925 ], [ 0, 0, 0 ], [ 1.9553373703884571, 2.3417849180707404, 4.629130686052893 ], [ 1.402304452815249, -1.1708924590353709, 3.3198621749999995 ], [ 2.4486540770331087, -3.1390176793517006, 1.7368164200389653 ], [ 3.8574216095306992, -0.7099691906294477, -0.08705192249806291 ], [ 0.3933545314283637, 0.1730911587912641, 4.264887831599177 ], [ 2.268019302519992, 3.0142693448594238, 2.0357370469306324 ], [ 1.7723047834841061, -0.41792589603232055, 1.5839225131133021 ], [ 5.086213934605448, -2.769434607618367, 1.3737139804626735 ], [ 3.006208200167341, 1.0147160595430293, 3.673424697019789 ], [ 0.2076086653067629, 2.834270810438119, 3.935072177545093 ] ]

[ true, true, true ]

InO8Sb2Tm

A8B2CD

[ "In", "O", "Sb", "Tm" ]

[ 0.08333333333333333, 0.6666666666666666, 0.16666666666666666, 0.08333333333333333 ]

[ 69, 49, 51, 51, 8, 8, 8, 8, 8, 8, 8, 8 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004897243" ]

null

data/MD/7884/MD_1008743226255689364957884.json

null

{"alex_mp_file_key": "236148", "alex_mp_id": "alex<agm004897243>", "alex_mp_split": "train", "chemical_system": "In-O-Sb-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2510.879720082524, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 136.6391143798828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4", "hash": "10087432262556893649578844495152426840092523657755570891216624382007960777492942980458265371010838042353839518655686719585885545650836133042973468575225854", "id": "MD_1008743226255689364957884"}

PO_1002167975902239442858269

10021679759022394428582699029317894796003534347579255558849372491586630389731278169561271062009306966731344570163169365884581375813633839465346583417892675

2025-07-10T10:22:30

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.098581

CO_3722385216255376599244519

3722385216255376599244519733670628687647326924826857753225146197586108167903518210958904915555067996537443350316077834417530899024695665077983695161642974

10489524525179268858416655856079520765449608784816603715260576029318208295365124787870350376145619694547559575573385111606226758222698259134957181198578540

[ [ 4.16564827, 0, 2.550723910114605e-16 ], [ -4.152937302833992e-16, 6.782261311139552, -2.3560669455324654 ], [ 0, 0, 7.38363496 ] ]

[ [ -3.1230214766605623e-16, 5.100281124051329, 0.3117426139474326 ], [ -1.0299158261734293e-16, 1.6819801870882232, 4.715825400520103 ], [ 2.082824135, 1.8225530652666226, 1.4536435561218766 ], [ 2.0828241349999996, 4.959708245872929, 3.573924458345659 ], [ -2.076468651416996e-16, 3.391130655569776, 2.5137840072337676 ], [ 0, 0, 0 ], [ 2.082824135, 3.391130655569776, -1.1780334727662325 ], [ 2.082824135, 0, 3.69181748 ] ]

[ true, true, true ]

GeSeTe2Tm4

A4B2CD

[ "Ge", "Se", "Te", "Tm" ]

[ 0.125, 0.125, 0.25, 0.5 ]

[ 69, 69, 69, 69, 32, 52, 52, 34 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004810302" ]

null

data/MD/4962/MD_2580289870605556735964962.json

null

{"alex_mp_file_key": "226849", "alex_mp_id": "alex<agm004810302>", "alex_mp_split": "train", "chemical_system": "Ge-Se-Te-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -5.172423923484838e-07, "hhi_score": 3356.286889968567, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.32244110107422, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "258028987060555673596496247250813138130488956489577673665917511517181855899763692112071954040266129107564332395892678284073782115713118391626697936313995", "id": "MD_2580289870605556735964962"}

PO_1002175052007366144115598

10021750520073661441155980480488369101204855220859891023715102391574302410308877787530747935548628521986112988442929581051973351633242591161608181901003782

2025-07-10T09:54:14

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.000824

CO_9947798195966241909366899

9947798195966241909366899946148638687687910100703047156545699146838792069398111429726142343932111678806196007092539682886920627692504545688637315143021147

857301746169070662474976769662245152051449386484975104734797380006539025261947928238620926951943660072596981257246977978507078785307497033397226580115978

[ [ -2.0008957550000006, -3.465653108308889, -4.900781163576554e-16 ], [ -2.0008957549999997, 3.465653108308889, 2.450390581788277e-16 ], [ 0, 0, -16.91302427 ] ]

[ [ 0, 0, -10.252742118919867 ], [ 0, 0, -1.7962299839198674 ], [ 0, 0, -6.660282151080133 ], [ 0, 0, -15.116794286080134 ], [ -2.0008957550000006, -1.1552177027696298, -8.472977809778056 ], [ -2.000895755, 1.1552177027696287, -0.016465674778058326 ], [ -2.000895755, 1.1552177027696287, -8.440046460221943 ], [ -2.0008957550000006, -1.1552177027696298, -16.896558595221943 ], [ -2.000895755, 1.1552177027696287, -12.6847682025 ], [ -2.0008957550000006, -1.1552177027696298, -4.2282560675 ] ]

[ true, true, true ]

I2Ni4Sm4

INi2Sm2

A2B2C

[ "I", "Ni", "Sm" ]

[ 0.2, 0.4, 0.4 ]

[ 62, 62, 62, 62, 28, 28, 28, 28, 53, 53 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002294953" ]

null

data/MD/5821/MD_4299350812295839683795821.json

null

{"alex_mp_file_key": "544304", "alex_mp_id": "alex<agm002294953>", "alex_mp_split": "train", "chemical_system": "I-Ni-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0009499986189114, "hhi_score": 3151.2259480432404, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.03663635253906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "4299350812295839683795821004787780280289108855728478602474589197097021364653910784360459967166887674093752222973055226133753252136252088331798243301792497", "id": "MD_4299350812295839683795821"}

PO_1002187951376389062399089

10021879513763890623990899116209736906434103893771985593152366684605123043642053709068062779113482602585040863128370753623483663182921013357356802230787354

2025-07-10T10:26:24

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_1029308648495356739980561

10293086484953567399805617944368085771298962033625192525052131183354528418126905798634547265180377100890380578750902642608842444494950756777433713010308140

7046028174150018266920304603206059916293877941707322430618696841061888462376797887289831039705794681119393199073883667139861168542455226046552754159819103

[ [ -2.603109907312078, -7.213607684734762, -4.345830129062898 ], [ -7.668918895047118, 0, -4.345830129062898 ], [ 0, 0, -8.93943784 ] ]

[ [ -8.970473848703158, -3.606803842367381, -10.988464113594347 ], [ -3.834459447523559, 0, -6.642633984531448 ], [ 0, 0, -4.46971892 ], [ 0, 0, 0 ], [ -5.136014401179598, -3.606803842367381, -13.285267969062897 ], [ -3.834459447523559, 0, -2.1729150645314492 ], [ -8.970473848703158, -3.606803842367381, -15.458183033594347 ], [ -5.136014401179598, -3.606803842367381, -8.815549049062897 ], [ -6.434927590257369, -1.8305665643224804, -10.985874263786652 ], [ -3.9061324299826095, -5.431518800272082, -10.985874263786652 ], [ -2.533185022949802, -1.7789477911324396, -4.469223968483579 ], [ -2.606689093052284, -1.8305665643224804, -8.816484493197597 ], [ -7.665339709306913, -5.383041120412281, -8.814613604928198 ], [ -7.738843779409395, -5.434659893602323, -13.161874129642216 ], [ -6.365896372376586, -1.78208888446268, -6.645223834339142 ], [ -3.8371012121018264, -5.383041120412281, -6.645223834339142 ] ]

[ true, true, true ]

Ce4DyTb3Te8

A8B4C3D

[ "Ce", "Dy", "Tb", "Te" ]

[ 0.25, 0.0625, 0.1875, 0.5 ]

[ 65, 65, 65, 58, 58, 58, 58, 66, 52, 52, 52, 52, 52, 52, 52, 52 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004734602" ]

null

data/MD/6157/MD_8566052975041693776076157.json

null

{"alex_mp_file_key": "424325", "alex_mp_id": "alex<agm004734602>", "alex_mp_split": "train", "chemical_system": "Ce-Dy-Tb-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0083397110899802, "hhi_score": 3927.474379487098, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.9986457824707, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "8566052975041693776076157538809300531679303169542410927826673454193089722853546404322277100507790629999739954661816960067011462660496847736322441434686669", "id": "MD_8566052975041693776076157"}

PO_1002123341770525931427099

10021233417705259314270994444603322839222038151178157449739797084422661316932819209853759166177515171574286970952397647246225152637674956485679883797723471

2025-07-10T10:26:24

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.050751

CO_3021372910724172235071631

3021372910724172235071631611810068714508416452271116367776038554807123504446070658669491337148633787906230259738024367541297254749414568442152497593863790

5300098607880155286999709617416133955633635436860752926315967197535240945484238549539416482582727342026553228101297626148142529681229536725171846471242535

[ [ 3.810735490319309, -6.0047368691772665, 1.1097653253258022 ], [ -7.111861208237682, 0, 1.1097653253258022 ], [ 0, 0, -7.80655833 ] ]

[ [ -2.595767873576659, -0.4235388909463421, -1.1169562534475337 ], [ -0.8716607603097735, -1.5855480681746659, -5.563135414432081 ], [ -0.7053578443417134, -5.581197978230924, -4.470071425900862 ], [ 1.033280171154278, -2.4186211223621057, -1.1169562534475335 ], [ -2.4294649576086003, -4.4191888010026, -0.023892264916314673 ], [ -4.334405889072653, -3.5861157468151603, -4.470071425900862 ], [ 0, 0, 0 ], [ 0.17118667957431113, -4.003881803830213, -6.6967930046741975 ], [ -3.472312397492685, -2.000855065347054, 1.1097653253258022 ], [ 1.9732642937758098, -4.994580461828299, -2.7935138396741976 ], [ -5.274390011694182, -1.0101564073489673, -2.7935138396741976 ], [ -1.6505628589591868, -3.0023684345886332, -2.7935138396741976 ] ]

[ true, true, true ]

Br3La6NiS2

A6B3C2D

[ "Br", "La", "Ni", "S" ]

[ 0.25, 0.5, 0.08333333333333333, 0.16666666666666666 ]

[ 57, 57, 57, 57, 57, 57, 28, 16, 16, 35, 35, 35 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004626966" ]

null

data/MD/0457/MD_1133598351126906494840457.json

null

{"alex_mp_file_key": "306866", "alex_mp_id": "alex<agm004626966>", "alex_mp_split": "train", "chemical_system": "Br-La-Ni-S", "dft_bulk_modulus": NaN, "dft_mag_density": 5.159309531478838e-07, "hhi_score": 3670.519474171312, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.0860710144043, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11335983511269064948404577512001538684924087355308076396491611625358844030766628051178469782940283249632149491836668178827394371573645389852638419511894471", "id": "MD_1133598351126906494840457"}

PO_1002169863647463614217694

10021698636474636142176943326088200471789918583337806806038170991581620832636155788444348307540076419009486711048556460607955730014010927819778121590214043

2025-07-10T10:34:07

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.089932

CO_1194455110418407027157781

11944551104184070271577815254508439108683720235270813428936378380184972313992498795762358986534613072918516893384300800787253330691318652816869099777492608

3100090592858192721261263230717613046087764944648418142704689845107447578983981142793793030522650866913126980370514801947452662757228786671668275830784620

[ [ 3.34559689, 0, 2.0485872612879196e-16 ], [ -2.696890281715358e-16, 4.40435607, 2.696890281715358e-16 ], [ 0, 0, 4.40503435 ] ]

[ [ 1.6727984449999997, 2.202178035, 2.7497567948176753 ], [ -1.348445140857679e-16, 2.202178035, 0.5486042994593052 ], [ 0, 0, 2.754867471620202 ], [ 1.672798445, 0, 0.5543229150524751 ] ]

[ true, true, true ]

In2LiNi

A2BC

[ "In", "Li", "Ni" ]

[ 0.5, 0.25, 0.25 ]

[ 3, 49, 49, 28 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003179986" ]

null

data/MD/7216/MD_3063627787620631060687216.json

null

{"alex_mp_file_key": "89070", "alex_mp_id": "alex<agm003179986>", "alex_mp_split": "train", "chemical_system": "In-Li-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": 6.059246388973106e-06, "hhi_score": 1952.326748634472, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 73.41263580322266, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "3063627787620631060687216677672395415189027058117472305734914796858276616120399797728222574719180998233033932904030567751126620374407041341665077669800788", "id": "MD_3063627787620631060687216"}

PO_1002123876054729237555080

1002123876054729237555080247158788985464045658956407014286482210336120711480635163911477969088941717229769888292419132455336971683973568270508087938696712

2025-07-10T10:48:44

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.085788

CO_6000777582307975769645684

6000777582307975769645684920384690503634915503194778260756132427168131109307849522988933603918162005755061704831938445714957072798409481380413099010815582

3911424878815014104058163022524708423370353814078170826912241841350216678641757265856427717975456358492322807983561840887062282298843272881497483690281030

[ [ -4.314533965000001, -7.472992038361601, -1.0567560420099576e-15 ], [ -4.314533964999999, 7.472992038361601, 5.283780210049788e-16 ], [ 0, 0, -9.65491003 ] ]

[ [ 0, 0, -4.827455015 ], [ 0, 0, 0 ], [ -4.314533965000001, 2.4909973461205333, -0.8318277527009779 ], [ -4.314533965, -2.490997346120534, -8.823082277299022 ], [ -5.497799694033952, 0.443907908055701, -8.126593577630974 ], [ -5.4957325576659795, 4.539280245923865, -8.126593577630972 ], [ -1.9500696433000693, 2.4898038843820323, -8.126593577630972 ], [ -3.1312682359660493, -0.44390790805570063, -1.5283164523690271 ], [ -3.1333353723340203, -4.539280245923866, -1.5283164523690267 ], [ -6.6789982866999305, -2.489803884382033, -1.5283164523690267 ], [ -4.314533965000001, 2.4909973461205333, -3.9023765689125707 ], [ -4.314533965, -2.490997346120534, -5.752533461087429 ] ]

[ true, true, true ]

Ce2CsI8Rb

A8B2CD

[ "Ce", "Cs", "I", "Rb" ]

[ 0.16666666666666666, 0.08333333333333333, 0.6666666666666666, 0.08333333333333333 ]

[ 55, 37, 58, 58, 53, 53, 53, 53, 53, 53, 53, 53 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004917277" ]

null

data/MD/6665/MD_3912896563670156291446665.json

null

{"alex_mp_file_key": "305494", "alex_mp_id": "alex<agm004917277>", "alex_mp_split": "train", "chemical_system": "Ce-Cs-I-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0032129348070486, "hhi_score": 4658.408844763046, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 5.874560832977295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3", "hash": "391289656367015629144666503577236343247933488342580226150838053239933932921828896561337816892524072837158327726146493410977679566193792347193753571855730", "id": "MD_3912896563670156291446665"}

PO_1002306963081465285546051

10023069630814652855460516648762997195699460980625341309093413277066913834473231276813907240085022400165666112055343425221019578196318308006734819549099299

2025-07-10T11:30:04

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.064135

CO_8939668651249323810424622

8939668651249323810424622746737821460061141114217548843728782545550598027457395743986396670915733517053394642842345877829511930798330496256858916647813431

10980113319070624062454271366102833389280618819422352041455395259255616457950776895707756278546950002697821355360841240835474112412662741499363357716287887

[ [ 3.9024901389345192, 0, -0.843079848889642 ], [ 0.21084336694781128, -6.452920461588147, 0.9759623141950948 ], [ -3.9024901389345192, 0, -8.610480771110357 ] ]

[ [ -0.29229727999115357, -5.745050509431831, -1.3530002579654554 ], [ 0.5031406469389641, -0.7078699521563165, -7.124598047839449 ], [ -1.5345740472784948, -4.31200445320406, -7.103312949490127 ], [ 1.7454174142263055, -2.140916008384087, -1.3742853563147763 ], [ -1.1059700815485085, -6.029002627430598, -5.119369681543463 ], [ 1.3168134484963196, -0.42391783415754863, -3.3582286242614394 ], [ -0.47502339709801916, -3.5196413156370046, -2.198812040950515 ], [ 0.68586676404583, -2.933279145951142, -6.278786264854389 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Cu2Sb2Se5

A5B2C2

[ "Cu", "Sb", "Se" ]

[ 0.2222222222222222, 0.2222222222222222, 0.5555555555555556 ]

[ 29, 29, 51, 51, 34, 34, 34, 34, 34 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003316916" ]

null

data/MD/9368/MD_2699801218527838185389368.json

null

{"alex_mp_file_key": "147417", "alex_mp_id": "alex<agm003316916>", "alex_mp_split": "train", "chemical_system": "Cu-Sb-Se", "dft_bulk_modulus": NaN, "dft_mag_density": -5.30286201306696e-05, "hhi_score": 2310.815613029323, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.45763397216797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "2699801218527838185389368233800716110174815967646706784428304235102881130966686587213502199693070103293338612419082250708655711218211385033197040065771999", "id": "MD_2699801218527838185389368"}

PO_1002372032624156795310705

10023720326241567953107057306708643851434064435928892060448027084919169804829430276221250841765340270358033948259467364046732284830370387444247149770574167

2025-07-10T09:27:13

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.09039

CO_1004980904351108746405280

10049809043511087464052806738701265728781560211266866387620451981402605827736958380557463519350906731012376567285522085865053465642295311367002551465256281

9393043577997174197614867478473059454884409582264225113464678906234189788789399540336240062413771957413408322680593097813378740932718070341917881040472379

[ [ 6.232547096268784, 0, 0.5696197935027334 ], [ 0.6418801438746498, 9.648303847807098, 3.1450503776237797 ], [ 0, 0, 10.16824071 ] ]

[ [ 6.405275838370767, 3.9408760465063133, 8.839535130635674 ], [ 3.406131996958522, 3.012418609435375, 7.28993589894848 ], [ 0.4691514017726672, 5.707427801300784, 5.0433757504908385 ], [ 3.468295243184912, 6.635885238371723, 6.592974982178032 ], [ 1.1882720047034956, 3.4589041936777654, 1.988004441740201 ], [ 2.751202423073003, 8.914889092129465, 9.626159119653952 ], [ 5.686155235439938, 6.189399654129333, 11.894906439386311 ], [ 4.123224817070432, 0.7334147556776333, 4.256751761472562 ], [ 5.115052327352976, 0.19417742150423412, 8.031098917424371 ], [ 4.415027336041823, 2.5303843320809314, 11.176550049599191 ], [ 1.759374912790458, 9.454126426302864, 5.851811963702141 ], [ 2.459399904101611, 7.117919515726166, 2.7063608315273213 ], [ 5.2513371893436425, 8.671970562212955, 4.2829574439665175 ], [ 1.6230900507997912, 0.9763332855941423, 9.599953437159995 ], [ 6.190876015727701, 7.395230678987684, 8.672456095515729 ], [ 3.9294072471494736, 4.200868407877979, 4.077426178497688 ], [ 0.683551224415732, 2.2530731688194137, 5.210454785610783 ], [ 2.9450199929939602, 5.447435439929119, 9.805484702628824 ] ]

[ true, true, true ]

Nd12Sm2Tm4

Nd6SmTm2

A6B2C

[ "Nd", "Sm", "Tm" ]

[ 0.6666666666666666, 0.1111111111111111, 0.2222222222222222 ]

[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 62, 62, 69, 69, 69, 69 ]

18

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003482460" ]

null

data/MD/2734/MD_5493497026238998445862734.json

null

{"alex_mp_file_key": "214907", "alex_mp_id": "alex<agm003482460>", "alex_mp_split": "train", "chemical_system": "Nd-Sm-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 4.395112069029975e-06, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 36.60731887817383, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "5493497026238998445862734195335691505963174139627692931591468697776756068292009747566637725462276397806569857271942238480314732557200222352772975846942149", "id": "MD_5493497026238998445862734"}

PO_1002373800673548991024893

10023738006735489910248930645788666867816902697252769860868420661581427636670681861891304869008466266228624536944710209067321033936942818611709379762107178

2025-07-10T09:31:36

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_6275085881837904405326501

6275085881837904405326501249586324988799128263163390235589273781292893114165492662791917417013500575889917637215199037947823762519836395754289366031640515

4767749078295076129097394199602081609516539626752008771093514419617641176666634607555839059611433183685712245607197878542769314651582058169738746066572696

[ [ 4.90238432, 0, 3.001844632839087e-16 ], [ -3.095971126655934e-16, 5.05610455, 3.095971126655934e-16 ], [ 0, 0, 5.05610455 ] ]

[ [ 2.45119216, 0, 1.5009223164195435e-16 ], [ -1.547985563327967e-16, 2.528052275, 1.547985563327967e-16 ], [ 0, 0, 2.528052275 ], [ 2.45119216, 2.528052275, 2.5280522750000003 ], [ 0, 0, 0 ] ]

[ true, true, true ]

CaNNd2Tl

A2BCD

[ "Ca", "N", "Nd", "Tl" ]

[ 0.2, 0.2, 0.4, 0.2 ]

[ 20, 60, 60, 81, 7 ]

5

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005013765" ]

null

data/MD/4670/MD_5594179748055835172294670.json

null

{"alex_mp_file_key": "449617", "alex_mp_id": "alex<agm005013765>", "alex_mp_split": "train", "chemical_system": "Ca-N-Nd-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 2.0342228836471103e-05, "hhi_score": 4186.678538518919, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.17299270629883, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "5594179748055835172294670667609688849878158179299637163670904770656436774299524587399152595946435479116321677786001986766042812775076999045879001227900309", "id": "MD_5594179748055835172294670"}

PO_1002300941845643680519469

10023009418456436805194690002028951069349979750025764151065231976755006737470346901020290807480132472311210378226103085111141406689123049113379440266581405

2025-07-10T09:35:33

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.005206

CO_3062819251365104429315700

3062819251365104429315700212163080936742103598658669115421560715940137917431110245441014369815968984243095703881678017224619593144417381550349742780755970

2182915692673278712302938334451662043712138457132204426389717449324441235796507758810658776963906564269046343245871903106401279694795695730037817992346222

[ [ 4.19878963, 0, 2.5710171403362997e-16 ], [ -3.608943529963517e-16, 5.89385206, 3.608943529963517e-16 ], [ 0, 0, 10.20219754 ] ]

[ [ -1.8044717649817586e-16, 2.94692603, 1.8044717649817586e-16 ], [ 2.099394815, 0, 5.10109877 ], [ 2.099394815, 2.762674548687022, 7.350995718858675 ], [ 2.099394815, 3.1311775113129783, 2.8512018211413257 ], [ -3.4961220365494687e-16, 5.709600578687022, 7.952300591141325 ], [ -1.1282149341404868e-17, 0.18425148131297842, 2.249896948858675 ], [ -1.8044717649817586e-16, 2.94692603, 5.10109877 ], [ 2.099394815, 0, 1.2855085701681499e-16 ], [ 2.099394815, 1.1411967514863766, 1.6952374419266834 ], [ -2.5032532394343325e-16, 4.088122781486376, 3.405861328073317 ], [ -1.1056902905291843e-16, 1.8057292785136236, 6.796336211926683 ], [ 2.0993948149999997, 4.752655308513624, 8.506960098073318 ] ]

[ true, true, true ]

Au2Cs2Na4O4

AuCsNa2O2

A2B2CD

[ "Au", "Cs", "Na", "O" ]

[ 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.3333333333333333 ]

[ 55, 55, 11, 11, 11, 11, 79, 79, 8, 8, 8, 8 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002177091" ]

null

data/MD/0810/MD_1168471704883231804200810.json

null

{"alex_mp_file_key": "279135", "alex_mp_id": "alex<agm002177091>", "alex_mp_split": "train", "chemical_system": "Au-Cs-Na-O", "dft_bulk_modulus": NaN, "dft_mag_density": -3.746362390694811e-05, "hhi_score": 2533.7441189170995, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.05617141723633, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnnm", "hash": "11684717048832318042008101753003970822432995787204685142409125073857289227398765910331863715172450783647686753157190745903535236930006005100167173063791716", "id": "MD_1168471704883231804200810"}

PO_1002380348367271160752433

10023803483672711607524332411985160565521784193108987759637763742640860479164926928780482913870988473677907917131339122004416840664078496610744522921883287

2025-07-10T09:15:44

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.012265

CO_1038141206927267572309158

10381412069272675723091585646496805920981199197671673716885230824590298539431642557035692346116045618561586444194739853380793514625734952791393446893280368

1848123035202480781877426781906826998389971795610763343679738787574685855226824217449886095249046069174817603258248780016124692148825668036597260612981603

[ [ 4.07142141, 0, 2.493026598868252e-16 ], [ -2.035710704639944, 6.093065255171956, 3.9336506501835415e-16 ], [ 0, 0, 8.06589541 ] ]

[ [ 0, 0, 0 ], [ 2.035710705119881, 2.028690951161707, 4.032947705 ], [ 2.435013278591313e-10, 4.120662040837527, 3.5032785730278734e-16 ], [ 0, 0, 4.032947705 ], [ 2.035710705116555, 1.9724032143344283, 2.92339867602392e-16 ], [ 2.4017496364114217e-10, 4.064374304010249, 4.032947705 ], [ 2.0358183400507133, 4.0620435034479705, 2.0027301313340393 ], [ 2.0358183400507133, 4.0620435034479705, 6.063165278665962 ], [ 2.035710705, 0, 6.05054368486944 ], [ 2.035710705, 0, 2.015351725130561 ], [ 1.1999966227193516e-10, 2.0306995910537267, 2.002730131334039 ], [ 1.1999966227193516e-10, 2.0306995910537267, 6.063165278665961 ] ]

[ true, true, true ]

Au6MnPd5

A6B5C

[ "Au", "Mn", "Pd" ]

[ 0.5, 0.08333333333333333, 0.4166666666666667 ]

[ 25, 46, 46, 46, 46, 46, 79, 79, 79, 79, 79, 79 ]

12

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003677436" ]

null

data/MD/7434/MD_1069163188592341458447434.json

null

{"alex_mp_file_key": "79399", "alex_mp_id": "alex<agm003677436>", "alex_mp_split": "train", "chemical_system": "Au-Mn-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0240828915417285, "hhi_score": 3130.58040851904, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 142.6007080078125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "10691631885923414584474347516086530227412798614662416209469623015068571213580642018246895949974642485538050099631253821178585758762688969006588534418605306", "id": "MD_1069163188592341458447434"}

PO_1002314050417376984737309

1002314050417376984737309257998885879863890573929927874793282704378589843936272240651308525005352064897024553191032216195440543596327493700509967258984335

2025-07-10T09:15:45

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.05646

CO_6646706897654481455382948

6646706897654481455382948456197616216391209337303698276963033620563475931771648772334356424565320287184159385479369350268928381514293178541163361858917633

803544878533338130482263342136474009508650176455080956846765194878800917166712707032587267148528032296617062481576009510501953737753404925691788381895664

[ [ 4.000248747964059, 0, 1.5819545750985748 ], [ 0.4407357725415253, 5.2303350196610445, 1.3602135112040008 ], [ 0, 0, 5.78374982 ] ]

[ [ 2.220492260252792, 2.6151675098305223, 4.362958953151288 ], [ 0, 0, 0 ], [ 3.9948498111369077, 1.4891785285404333, 5.6440891929445405 ], [ 1.3816392826319084, 1.3318732738365164, 6.247776242291275 ], [ 1.682126681956156, 4.286087889016881, 5.901329521716473 ], [ 3.0593452378736754, 3.8984617458245276, 2.4781416640113 ], [ 0.4461347093686759, 3.741156491120611, 3.081828713358035 ], [ 2.758857838549428, 0.9442471306441639, 2.8245883845861024 ] ]

[ true, true, true ]

F6PdPr

A6BC

[ "F", "Pd", "Pr" ]

[ 0.75, 0.125, 0.125 ]

[ 59, 46, 9, 9, 9, 9, 9, 9 ]

8

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002362886" ]

null

data/MD/2584/MD_1040527943303666485622584.json

null

{"alex_mp_file_key": "483143", "alex_mp_id": "alex<agm002362886>", "alex_mp_split": "train", "chemical_system": "F-Pd-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0082849677716172, "hhi_score": 4038.434465873096, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.98753356933594, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "10405279433036664856225845159537596381629445764620609590120287904713795932549227772325100680851757051395381809273147143906635164132233949769097015917373258", "id": "MD_1040527943303666485622584"}

PO_1002308681357191086716620

10023086813571910867166206699146087945422309763191836311064491684933633946116916702015285936949139469084517350925158630097551383249811599097186762240927907

2025-07-10T09:15:45

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.031623

CO_1257415524172863689127609

12574155241728636891276099583634757578750378275210548891836765203194643979952562307073270313656331909861540833102434580076007998605519245096009017088948193

11604081842258524170896422879965670938211934673118219936223315805958642593080150230366192438919116266995082737506841355417047178107089364674009943664827642

[ [ 0.16717379939541635, -4.8697718885202805, 0.9025396520204108 ], [ 4.872640488013319, 0, -0.9025396520204108 ], [ -0.16717379939541635, 4.8697718885202805, 12.70196131797959 ] ]

[ [ 1.4272149131060285, 1.4770503167162103, 7.705262622510863 ], [ 3.44542557490729, -1.477050316716211, 4.9966986954687265 ], [ 2.0375396591116615, -0.41270518112619686, 11.000290363025377 ], [ 4.390273003420614, 2.0221807631339437, 10.097750711004966 ], [ 0.48236748459270606, -2.0221807631339437, 2.6042106069746227 ], [ 2.835100828901657, 0.41270518112619664, 1.7016709549542122 ], [ 0, 0, 0 ], [ 0.8046939985246041, 0.8327922546673254, 4.344390352095779 ], [ 4.067946489488715, -0.8327922546673251, 8.357570965883808 ], [ 1.9027506471337596, 1.9691907786084804, 10.27258990316001 ], [ 2.9698898408795587, -1.9691907786084806, 2.42937141481958 ] ]

[ true, true, true ]

Nd4O2Pb3Sr2

A4B3C2D2

[ "Nd", "O", "Pb", "Sr" ]

[ 0.36363636363636365, 0.18181818181818182, 0.2727272727272727, 0.18181818181818182 ]

[ 38, 38, 60, 60, 60, 60, 82, 82, 82, 8, 8 ]

11

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004489633" ]

null

data/MD/0897/MD_2771744148138304289660897.json

null

{"alex_mp_file_key": "510356", "alex_mp_id": "alex<agm004489633>", "alex_mp_split": "train", "chemical_system": "Nd-O-Pb-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001750815577326, "hhi_score": 2453.537854561523, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.55314636230469, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "2771744148138304289660897797093095081129029370547198330136750057190587207809287199145058801886000679723188925028975698146782878683709405435614089867078816", "id": "MD_2771744148138304289660897"}

PO_1002345384828931923676534

10023453848289319236765347266019617784909420927614330588303719163406095920909214336334059124435693322510701565579652085897407907658661173270333526666740939

2025-07-10T09:22:48

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.043226

CO_1407341659653786464849873

1407341659653786464849873442532236049937772466048371360830711242835657494887949837425313156830114390347954312683168751270756161171333112833737124270959911

8743538633089945563208284758579982356572277711816108556345876085836905540659328360988623242436289975122744606710074681303115728519141205946145421955936623

[ [ 3.8426608471438186, 0, 0.00789133208363245 ], [ 0.08840613237974215, 5.432769038539106, 0.5378736061297094 ], [ 0, 0, 7.6156625 ] ]

[ [ 0, 0, 3.80783125 ], [ 0, 0, 0 ], [ 1.970551899352655, 2.874878058747658, 2.157931063225747 ], [ 1.9605150801709057, 2.5578909797914475, 6.003496374987595 ], [ 3.8812617705479004, 3.719533696110056, 5.973770737124403 ], [ 1.9421975858438967, 4.022363141934905, 7.826854824250608 ], [ 0.04508824676364718, 1.1636921741107071, 6.053109938494674 ], [ 0.04980520897566067, 1.7132353424290494, 2.1876567010889385 ], [ 1.9888693936796638, 1.4104058966042008, 0.33457261396273336 ], [ 3.885978732759914, 4.269076864428399, 2.1083174997186673 ], [ 1.970602462101929, 3.991261299776934, 4.1178290628636045 ], [ 1.960464517421632, 1.4415077387621718, 4.043598375349736 ] ]

[ true, true, true ]

F8LiNaY2

A8B2CD

[ "F", "Li", "Na", "Y" ]

[ 0.6666666666666666, 0.08333333333333333, 0.08333333333333333, 0.16666666666666666 ]

[ 11, 3, 39, 39, 9, 9, 9, 9, 9, 9, 9, 9 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004909402" ]

null

data/MD/1184/MD_1196888409652172574011184.json

null

{"alex_mp_file_key": "527301", "alex_mp_id": "alex<agm004909402>", "alex_mp_split": "train", "chemical_system": "F-Li-Na-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2031.9099408344068, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 73.5100326538086, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "11968884096521725740111847716035365631344903450632880228734809078635048231630212782471294539201857495354885682729979385731960874446943239047020032611243695", "id": "MD_1196888409652172574011184"}

PO_1002346783023296142527411

10023467830232961425274114354690244711335876971320716512416729519620203701025954167440059667981845839151372065290719045255163864609754475505210029629205179

2025-07-10T08:48:39

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.03735

CO_9620864975390105238376195

9620864975390105238376195143447804957108615731949677420785330341135450119815392720190067128158992960211449174180553831042929082427737042771076250359248615

4425321919762642252976123050875557248508344098325722525855066611980862309701393702865907330100415929276887698921890179695664749771423867334408467082930756

[ [ 5.621545100021564, 0, 0.02039045366525014 ], [ -3.5881293411166987e-16, 5.85985991, 3.5881293411166987e-16 ], [ 0, 0, 7.74216544 ] ]

[ [ 2.810772550010782, 0, 0.01019522683262507 ], [ -1.7940646705583493e-16, 2.929929955, 3.87108272 ], [ 5.52655228713685, 5.582476233532461, 2.0219742342464504 ], [ 2.7157797371260686, 3.2073136314675392, 5.882861727413825 ], [ 0.09499281288471338, 0.2773836764675393, 5.7405816594188 ], [ 2.9057653628954956, 2.6525462785324607, 1.8796941662514248 ], [ 2.810772550010782, 0, 3.881277946832625 ], [ -1.7940646705583493e-16, 2.929929955, 1.7940646705583493e-16 ], [ 4.379426652311472, 3.8518583745201513, 0.574556219060494 ], [ 1.56865410230069, 4.937931490479849, 4.435443712227869 ], [ 1.2421184477100915, 2.0080015354798486, 7.1879996746047565 ], [ 4.052890997720874, 0.9219284195201513, 3.327112181437381 ], [ 3.3829938981162524, 4.60584731092164, 2.9359537800487208 ], [ 0.5722213481054708, 4.18394255407836, 6.796841273216096 ], [ 2.238551201905311, 1.2540125990783604, 4.82660211361653 ], [ 5.049323751916093, 1.6759173559216396, 0.9657146204491548 ], [ 0.9427612209991161, 3.580751076805015, 1.2183707382170543 ], [ 3.7535337710098977, 5.209038788194985, 5.099648685049679 ], [ 4.678783879022447, 2.279108833194985, 6.544185155448196 ], [ 1.8680113290116656, 0.6508211218050148, 2.662907208615571 ] ]

[ true, true, true ]

H12Mn2Na4Rb2

H6MnNa2Rb

A6B2CD

[ "H", "Mn", "Na", "Rb" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 37, 37, 11, 11, 11, 11, 25, 25, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

20

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004939000" ]

null

data/MD/1059/MD_3393176256185165521151059.json

null

{"alex_mp_file_key": "539063", "alex_mp_id": "alex<agm004939000>", "alex_mp_split": "train", "chemical_system": "H-Mn-Na-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0156835656533409, "hhi_score": 3405.229735064962, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 27.812549591064453, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "3393176256185165521151059377998922922531853910986599439393284995295012801424813350087584481891881318325181191112134428547480864539648646353002632716556281", "id": "MD_3393176256185165521151059"}

PO_1002334536464705878286539

10023345364647058782865396820418610111160765779304769943193791426794415491279337783719415548092950361353346735454554965444088745320034722780371612811191382

2025-07-10T08:56:28

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.087486

CO_5971979294327382196521707

5971979294327382196521707393407233390438878252217266080286969612329347299051414060186633033190148444618472954985939629784821701870120954209632523601149075

4594759278372792203218017100376499073624282973522503010418379042385272294670244908293632590257431543203253990548189963112427452990523423844028996687465569

[ [ 4.04932939, 0, 2.479499138078402e-16 ], [ -2.48934292865199e-16, 4.06540552, 2.48934292865199e-16 ], [ 0, 0, 4.06540552 ] ]

[ [ 2.024664695, 0, 1.239749569039201e-16 ], [ 2.024664695, 2.03270276, 2.0327027600000003 ], [ -1.244671464325995e-16, 2.03270276, 1.244671464325995e-16 ], [ 0, 0, 2.03270276 ] ]

[ true, true, true ]

Ga2MnZr

A2BC

[ "Ga", "Mn", "Zr" ]

[ 0.5, 0.25, 0.25 ]

[ 40, 25, 31, 31 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001215365" ]

null

data/MD/2538/MD_2982275214356189806992538.json

null

{"alex_mp_file_key": "118582", "alex_mp_id": "alex<agm001215365>", "alex_mp_split": "train", "chemical_system": "Ga-Mn-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0470464457871184, "hhi_score": 2104.346468951881, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 123.76082611083984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "298227521435618980699253893965560204844183653637807915017455821002062557333464583808541768060790851832379701510046734622226673843932837290538877004304293", "id": "MD_2982275214356189806992538"}

PO_1002344402618206709286377

10023444026182067092863773240767843759808413051084572660365918162487412319659564609969459853876495399044849198776836499295780685561942542119673505194912039

2025-07-10T09:03:47

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.044252

CO_1100208291083760335679689

11002082910837603356796890361156793378605353608106156151164378418927392332758934529363564681975733794578281107235743470791458041345014250658551645557810815

4572099104158046033842286483177679519069558936793409683371181237315712743106336852160541350895221903645605460948202080230286693023226310493969569174934358

[ [ 1.3900616855341623, 3.931688176435233, 2.4076574650000007 ], [ 1.3900616855341623, 3.931688176435233, -2.4076574649999998 ], [ -2.780123371068324, 3.931688176435233, 0 ] ]

[ [ 4.440892098500626e-16, 5.89753226465285, 1.155482095005489e-15 ], [ 0, 0, 0 ], [ 4.440892098500626e-16, 8.846298396979275, 8.881784197001252e-16 ], [ -3.0865569778585613e-16, 2.9487661323264245, 4.89348280230395e-16 ] ]

[ true, true, true ]

CuMgSmZn

ABCD

[ "Cu", "Mg", "Sm", "Zn" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 62, 12, 30, 29 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001341871" ]

null

data/MD/1534/MD_2947249241336713839791534.json

null

{"alex_mp_file_key": "585574", "alex_mp_id": "alex<agm001341871>", "alex_mp_split": "train", "chemical_system": "Cu-Mg-Sm-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -1.0132833249544273e-08, "hhi_score": 2298.4803372636848, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.4591064453125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "2947249241336713839791534715943546194471250330769867175954373495052901740790061220619122402976108446813592638235692235790756622147235611522116301120059068", "id": "MD_2947249241336713839791534"}

PO_1002384547919401738006009

10023845479194017380060097964124277230222967413520619965437784710229142745902872916387807178853060240063186223063907411369401930874691161643154825383581731

2025-07-10T09:07:33

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.016571

CO_8114017923539458091836906

8114017923539458091836906843307535039411225438329442818977699340628490270372179353696567427965434889884200654923024288535410429043888150021527951472158986

6518583655796760027602052886332800307631575436874705253174577676544433315647170932722537268398158860211606236833104917501710884988689624917179229805133719

[ [ -2.516889692699174, -7.040583527918818, -4.274027512490384 ], [ -7.476934541562948, 0, -4.274027512490384 ], [ 0, 0, -8.67704538 ] ]

[ [ 0, 0, 0 ], [ -4.996912117131061, -3.520291763959409, -12.951072892490384 ], [ -3.738467270781474, 0, -10.814059136245191 ], [ -8.735379387912536, -3.520291763959409, -15.088086648735574 ], [ -8.735379387912536, -3.520291763959409, -10.749563958735575 ], [ -3.738467270781474, 0, -6.47553644624519 ], [ 0, 0, -4.33852269 ], [ -4.996912117131061, -3.520291763959409, -8.612550202490384 ], [ -6.343297185272579, -1.7940884647619668, -10.663256659901073 ], [ -3.8246702357775, -5.369177794377519, -10.663256659901073 ], [ -2.4138694295674035, -1.7005551574635882, -4.454249889893339 ], [ -2.5466361852606663, -1.7940884647619668, -8.492977720123417 ], [ -7.447188049001456, -5.246495063156852, -8.73212268485735 ], [ -7.5799548046947205, -5.34002837045523, -12.77085051508743 ], [ -6.169153998484623, -1.6714057335412993, -6.5618437450796945 ], [ -3.650527048989544, -5.246495063156852, -6.561843745079694 ] ]

[ true, true, true ]

H8Cs4K3Rb

Cs4H8K3Rb

A8B4C3D

[ "Cs", "H", "K", "Rb" ]

[ 0.25, 0.5, 0.1875, 0.0625 ]

[ 55, 55, 55, 55, 19, 19, 19, 37, 1, 1, 1, 1, 1, 1, 1, 1 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004726220" ]

null

data/MD/3874/MD_4730422948776022709603874.json

null

{"alex_mp_file_key": "363762", "alex_mp_id": "alex<agm004726220>", "alex_mp_split": "train", "chemical_system": "Cs-H-K-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 6191.662376511714, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.177412033081056, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "4730422948776022709603874748523765137268740287740408437130544357322244266497002555687014364748235656804266293062505168839204546628081698613705401237397743", "id": "MD_4730422948776022709603874"}

PO_1002310167050062881509480

10023101670500628815094808261585334730205812012641688510480716182576562848363900309764006815176544118113098754482857609767372981635469799752119537739782452

2025-07-10T11:10:41

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.006695

CO_1646108387729292208586502

1646108387729292208586502021591670613682191860214173915428715797262265933529244987598791809589912108305836203243010723914130302994201638193093583631780299

7164767932817147582305828034697803259896513053448638679405317707390642151219908093374376897656011629617387115555901214036820250471255235915650007721274599

[ [ 2.198155110604781, -5.23756342184502, 1.4217560763641774 ], [ -5.680137013147379, 0, 1.4217560763641774 ], [ 0, 0, -7.46085023 ] ]

[ [ -0.3944774586983934, -3.513956668253465, -0.44345648113582176 ], [ -3.0875044438442045, -1.7236067535915558, -4.173881596135822 ], [ -3.287268467290016, -1.5908017337007638, -0.44345648113582176 ], [ -0.19471343525258214, -3.6467616881442564, -4.173881596135823 ], [ 0, 0, 0 ], [ 0, 0, -3.730425115 ], [ 1.8852207601109308, -5.029521693785206, -0.443456481135822 ], [ -5.367202662653528, -0.20804172805981408, -4.173881596135823 ], [ -3.803969767297035, -0.5471769450354288, -1.992493289393159 ], [ 0.3219878647544366, -4.690386476809591, -2.6248447878784864 ], [ -4.449536315271514, -1.5182318880748769, 1.1055803271215137 ], [ 0.9675544127289163, -3.719331533770143, -5.722918404393159 ], [ -1.4327740952367387, -1.2493449143627813, 0.1655241550167012 ], [ -2.049207807305858, -3.9882185074822387, -4.7828622322883465 ], [ -2.884449920991477, -3.432941618239292, -1.0524371172883464 ], [ -0.5975319815511209, -1.8046218036057284, -3.564900959983299 ] ]

[ true, true, true ]

O10Os2Sr2Zn2

O5OsSrZn

A5BCD

[ "O", "Os", "Sr", "Zn" ]

[ 0.625, 0.125, 0.125, 0.125 ]

[ 38, 38, 30, 30, 76, 76, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005065601" ]

null

data/MD/8232/MD_5810945859415485440968232.json

null

{"alex_mp_file_key": "574485", "alex_mp_id": "alex<agm005065601>", "alex_mp_split": "train", "chemical_system": "O-Os-Sr-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0065263673157046, "hhi_score": 5099.109286105807, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 115.67292022705078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "5810945859415485440968232530162367908572488173279995361352843997936655732407058007030741396470684114491173944346747920126823147828689200385590904762399323", "id": "MD_5810945859415485440968232"}

PO_1002333163612282316044227

10023331636122823160442278510796121018172484056313121559338422670677973783692346238356619814180756763117097980427339594035042647927677950609576824201838026

2025-07-10T11:13:53

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.035335

CO_2762492817748588189380522

2762492817748588189380522998429406215001440711677839679499123044303623221123040943576441470275077353495088186468506504480084096386876831716029217324112769

444518585223465202175009337538772676226943036173938632877918755611877949304055337474101295540548056724608206600427123762008361522640849097822632825558934

[ [ 3.7446831067323374, 0, -1.23902818441882 ], [ -2.4448594155340556e-16, 3.99275843, 2.4448594155340556e-16 ], [ 0, 0, 6.27824395 ] ]

[ [ 1.8723415533661687, 0, -0.61951409220941 ], [ 1.259341946669448, 1.996379215, 3.80607680496353 ], [ 0.5961046075835832, 0, 1.8015916675220414 ], [ -1.2224297077670278e-16, 1.996379215, 1.2224297077670278e-16 ], [ 3.1485784991487544, 0, 3.237624098059139 ], [ 2.485341160062889, 1.996379215, 1.23313896061765 ] ]

[ true, true, true ]

MoPt5

A5B

[ "Mo", "Pt" ]

[ 0.16666666666666666, 0.8333333333333334 ]

[ 42, 78, 78, 78, 78, 78 ]

6

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003198202" ]

null

data/MD/1975/MD_1276692453687846411791975.json

null

{"alex_mp_file_key": "80898", "alex_mp_id": "alex<agm003198202>", "alex_mp_split": "train", "chemical_system": "Mo-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -6.391826174890239e-08, "hhi_score": 8759.711021505376, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 247.2088623046875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "12766924536878464117919753567586150744467540130443444116233598286446412261027258676988787173849374831266421738145735113917497249841698852413714866001758301", "id": "MD_1276692453687846411791975"}

PO_1002323665792590394952980

10023236657925903949529800297133944770928369797288763705226690459100927782541655462727484467880621596844115928665423805467697939452219459808969474402657995

2025-07-10T11:20:26

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.051231

CO_1054512501335917487748158

10545125013359174877481582114286208629684919504372553217587506562207189573448242988862420827497343314688969086706664505141136321590814500966500428603536354

5107775266993469401827180336831516977240490903175004806185525378235068829622666702807339703507266006294171240257197109013158816389678691900984091278079165

[ [ -1.788438996995761, -4.757221616090075, -2.7660333192858713 ], [ -5.082289990798427, 0, -2.7660333192858713 ], [ 0, 0, -6.05209844 ] ]

[ [ -3.2597661126207034, -2.25702830688068, -6.1147258193633105 ], [ -6.700209243263705, -4.639155510427683, -5.845378467534731 ], [ -1.3161229035006552, -0.9112698721034308, -3.6338635574752898 ], [ -4.74168101203534, -3.283090840452472, -9.443964340152288 ], [ -3.3647959071323945, -3.775379122467406, -7.777338416035538 ], [ -4.169619891712492, -0.36245818573476074, -6.92926333413087 ], [ -1.0718301306679154, -1.8210382699203924, -5.792933696448453 ], [ -3.4771422582310527, -1.4070365869918342, -3.908051208367676 ], [ -3.0746957260798675, -4.1802046481929045, -4.734040205726176 ], [ -5.503297537818737, -2.759609789306348, -5.520478771405202 ] ]

[ true, true, true ]

HoO6TmY2

A6B2CD

[ "Ho", "O", "Tm", "Y" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 39, 39, 67, 69, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004948358" ]

null

data/MD/9984/MD_7921287221312813202789984.json

null

{"alex_mp_file_key": "317769", "alex_mp_id": "alex<agm004948358>", "alex_mp_split": "train", "chemical_system": "Ho-O-Tm-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -2.7664428065696004e-06, "hhi_score": 2542.962422052808, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 124.47737121582033, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3", "hash": "7921287221312813202789984804283644849546855263603335458523534105016256233345920466531548507765180596016717827845601924482060098583292267494505258576682367", "id": "MD_7921287221312813202789984"}

PO_1002380539086658810481948

10023805390866588104819483163703501332218198364860423498821698824040528284837107658875717857355052257374458927130816895606899536577574013848388027715369033

2025-07-10T10:51:52

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.053834

CO_1715257678345651274955289

1715257678345651274955289172347170868921474525406491854646409668707794149941546870054071765865004708609847520633882290610847837266238539456824121169705598

11679390181973329316941214806464414162956292258956630014919186131303211027799939303272064852491759571657581406414083056404061588918895446079708363677054802

[ [ 4.13343972, 0, 2.531001861283266e-16 ], [ -4.1481899361168013e-16, 6.774508272923969, 3.9112641750000012 ], [ 4.1481899361168013e-16, -6.774508272923969, 3.9112641749999986 ] ]

[ [ 2.0667198599999996, -1.6647945577861796, 6.861358763916725 ], [ 2.06671986, -5.1158533116611e-17, 1.9223391721665497 ], [ 2.0667198600000005, -5.109713715137789, 2.9500945889167247 ], [ 4.13343972, -2.722900669248879, 1.5720674343674526 ], [ 2.0121591734105534e-33, -2.223957852377329e-16, 4.678393481265093 ], [ 4.13343972, 2.72290066924888, 1.5720674343674537 ], [ 2.06671986, -2.2581694243079897, 3.911264175 ], [ 2.0667198599999996, 2.2581694243079893, 3.9112641750000003 ], [ 0, 0, 0 ] ]

[ true, true, true ]

As2Er6Os

A6B2C

[ "As", "Er", "Os" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

[ 68, 68, 68, 68, 68, 68, 33, 33, 76 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002329945" ]

null

data/MD/7664/MD_5021728511469038531617664.json

null

{"alex_mp_file_key": "564655", "alex_mp_id": "alex<agm002329945>", "alex_mp_split": "train", "chemical_system": "As-Er-Os", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0008243149803923, "hhi_score": 4049.845969179546, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 90.02662658691406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "5021728511469038531617664018599061318360844343392241269207888428014998808026496818014817914613403760176869940986204159729677344466596446006846190878347039", "id": "MD_5021728511469038531617664"}

PO_1002356904753628793971263

10023569047536287939712639782577054020332838168196991548924770185948438502831089595115056323106171470379149422960940024471473860055725698819639639495378074

2025-07-10T10:54:56

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.075221

CO_1026683849600801010047555

10266838496008010100475556080214066217990262892555246092941373471846624613287507531593556790616918246257132506442005912923459868846792122392602203385705200

213997440643439522830408364731260030776800061915844875497054055895571055819945089865264174668757178529083915641384733215158241701923537888161916644834590

[ [ 1.8874959538242706, -4.220305746776783, 0.6669846923814299 ], [ -4.623161426121754, 0, 0.6669846923814299 ], [ 0, 0, -6.25772012 ] ]

[ [ 0, 0, -3.12886006 ], [ 0, 0, 0 ], [ -0.23398285179083275, -2.8528551506386974, -3.960036967018489 ], [ -2.508733360555023, -1.378327758951483, -3.960036967018489 ], [ -0.22693211174246075, -2.8419779878253, -0.9637137682186516 ], [ -2.501682620506652, -1.3674505961380856, -0.9637137682186523 ] ]

[ true, true, true ]

CdGa4Mg

A4BC

[ "Cd", "Ga", "Mg" ]

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ 12, 48, 31, 31, 31, 31 ]

6

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003754228" ]

null

data/MD/0814/MD_9459810021125367173530814.json

null

{"alex_mp_file_key": "7458", "alex_mp_id": "alex<agm003754228>", "alex_mp_split": "train", "chemical_system": "Cd-Ga-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": -6.142740318219462e-08, "hhi_score": 1655.8430059094146, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.46499633789063, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9459810021125367173530814005020832789249609313591180205242508383666610591611971658266844619466770059830345214182360759562206612505289123362562221640345901", "id": "MD_9459810021125367173530814"}

PO_1002345242662098034644169

10023452426620980346441697459599791440786628488910523612470056496284418083886629852136487473350035351375909102638528322922381142190372211682787701526927621

2025-07-10T10:54:56

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.050518

CO_2158573668055951448031075

2158573668055951448031075169508997526751110031033679798698327938388587575039433837276248559043863053061348197883764069129250688339842479667707720435269224

126412149695663201878815090334719864062201014631590043635333308060817575497716217666037806171079134378396117468337177981050277463943838046635961962963663

[ [ 1.5149802959204777, 4.285011362437489, 2.6240228450000003 ], [ 1.5149802959204777, 4.285011362437489, -2.6240228449999994 ], [ -3.029960591840955, 4.285011362437489, 0 ] ]

[ [ 7.804824111269321e-16, 6.427517043656233, 1.5276415188392185e-16 ], [ 0, 0, 0 ], [ 1.1102230246251565e-16, 3.2137585218281166, 2.220446049250313e-16 ], [ 2.220446049250313e-16, 9.64127556548435, 5.551115123125783e-16 ] ]

[ true, true, true ]

AgAlDyNd

ABCD

[ "Ag", "Al", "Dy", "Nd" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 60, 66, 13, 47 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001354559" ]

null

data/MD/0912/MD_4768242864384837153470912.json

null

{"alex_mp_file_key": "533270", "alex_mp_id": "alex<agm001354559>", "alex_mp_split": "train", "chemical_system": "Ag-Al-Dy-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001956023528805, "hhi_score": 2556.4273964431454, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 65.92353057861328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "4768242864384837153470912369271739849448885880853053454395605381699709600458639753522715403754718507829441652996296417034134218028672184996598029222041046", "id": "MD_4768242864384837153470912"}

PO_1002339318749980059276140

10023393187499800592761402319766265318951235444711504738401476363554924704164100561465047384817081287791369323723455470378400204915447332190726977168329613

2025-07-10T10:54:59

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.046797

CO_4887688604105228435979093

4887688604105228435979093696034140821497158288802019492279814257150184011883367890257174200513656077661612467870681570226708734800721892054190890035676407

3748422246999411295569827241949660269228246637723094352440315299349004472378810393935867266767264108412424889662487866536055039766140370372828881402035962

[ [ 4.402511685196532, 0, -0.6339855129939821 ], [ -3.0606576585518033e-16, 4.99843328, 3.0606576585518033e-16 ], [ 0, 0, 15.60291708 ] ]

[ [ 3.5071400410409415, 3.7488249600000003, 8.751306485644326 ], [ 0.8953716441555902, 1.24960832, 6.217625081361692 ], [ 0.29744716113763414, 3.7488249600000003, 2.0655274884194155 ], [ 4.105064524058897, 1.24960832, 12.903404078586602 ], [ 1.712995108051077, 3.7488249600000003, 11.89535207040369 ], [ 2.689516577145455, 1.24960832, 3.0735794966023278 ], [ 2.1139648660595642, 3.7488249600000003, 14.67975961555138 ], [ 2.2885468191369673, 1.24960832, 0.2891719514546375 ], [ 1.5084630000546326, 1.24960832, 10.475043597368652 ], [ 2.8940486851418994, 3.7488249600000003, 4.493887969637366 ] ]

[ true, true, true ]

Au6Ba2Cs2

Au3BaCs

A3BC

[ "Au", "Ba", "Cs" ]

[ 0.6, 0.2, 0.2 ]

[ 55, 55, 56, 56, 79, 79, 79, 79, 79, 79 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003729283" ]

null

data/MD/1427/MD_9428284830313033633191427.json

null

{"alex_mp_file_key": "546886", "alex_mp_id": "alex<agm003729283>", "alex_mp_split": "train", "chemical_system": "Au-Ba-Cs", "dft_bulk_modulus": NaN, "dft_mag_density": 1.50574117113522e-07, "hhi_score": 1979.0046171041915, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 37.61334609985352, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "9428284830313033633191427852117193366235497404690817235032002202153309843067720522738302956376708362015879327748596190442776026885057330337141928629250963", "id": "MD_9428284830313033633191427"}

PO_1002386298088452464631805

10023862980884524646318057076814455748310076386032178602978643315412826070950811682804522089866135619440096046416082912906368420853740829058160477248358132

2025-07-10T11:01:25

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.019885

CO_1351992862262565877399503

1351992862262565877399503327884948920991637553202840329244728803836959676186574926182092734324050517805004230800597171970525390626129192168133157606624057

6031560515941763239958438262175715969762141250945246578729379480613671695661034613368813278388408869435535193845706921068279687300818025534887651193310189

[ [ 3.1974114186757143, -5.3740669901775595, 0.5566549261588123 ], [ -6.253321980771015, 0, 0.5566549261588123 ], [ 0, 0, -11.75055779 ] ]

[ [ -2.346403492363094, -0.44882063249233883, -2.657851413766141 ], [ -0.7662847613208901, -1.3475740068999638, -8.53308739741088 ], [ -0.7095070697322076, -4.925246357685221, -7.979396523916236 ], [ 0.8140353542273542, -2.245973230292937, -2.657851413766141 ], [ -2.289625800774411, -4.0264929832775955, -2.104160540271496 ], [ -3.869945916322656, -3.1280937598846226, -7.979396523916236 ], [ 0, 0, 0 ], [ 1.621620703558805, -4.478009032809528, -5.318623968841187 ], [ -4.677531265654107, -0.896057957368032, -5.318623968841187 ], [ -1.5279552810476504, -2.6870334950887798, -5.318623968841187 ], [ 0.04697898703420484, -3.5823954033002434, -11.193935587728781 ], [ -3.1027099023339293, -1.79135566339252, -11.193935587728781 ] ]

[ true, true, true ]

Er3Pr6Tm2Y

A6B3C2D

[ "Er", "Pr", "Tm", "Y" ]

[ 0.25, 0.5, 0.16666666666666666, 0.08333333333333333 ]

[ 59, 59, 59, 59, 59, 59, 39, 68, 68, 68, 69, 69 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004633372" ]

null

data/MD/0056/MD_8461600929366228670650056.json

null

{"alex_mp_file_key": "228056", "alex_mp_id": "alex<agm004633372>", "alex_mp_split": "train", "chemical_system": "Er-Pr-Tm-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 1.1704627380837963e-06, "hhi_score": 3074.941941423728, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.49761962890625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "8461600929366228670650056111366280660225698738485750948332210729844472504862800710290812556709970456126857724159145109684107649920965583722217511216790995", "id": "MD_8461600929366228670650056"}

PO_1002386178511442808963535

10023861785114428089635359845082628737668334919713167457551081059818371181309823846931494546619916462800677229157402728606553574144040745975887463583680252

2025-07-10T11:01:26

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.054887

CO_6876561668348690211924398

6876561668348690211924398523995711624221865509761392931610133044291693072364957232841345186045282743396715619961594515294812555627219412900979092664974484

12969669956611824534309838100301116498870351464122355409432507333890912743122361385301504398459038250004512741879291728628213999123335462270973577583450913

[ [ -2.2725703495699143, -4.5823298381442195, -1.7071405732452167 ], [ -5.114911801711849, 0, -1.7071405732452167 ], [ 0, 0, -8.51618552 ] ]

[ [ 0, 0, 0 ], [ -4.232108417654474, -2.6251050470713695, -4.35218428923495 ], [ -3.15537373362729, -1.95722479107285, -7.5782823772554835 ], [ -1.1401604291607645, -0.7072221695869946, -5.100052146179358 ], [ -6.247321722120999, -3.8751076685572245, -6.830414520311076 ], [ -5.253855781910202, -3.258877601562331, -9.807024079904403 ], [ -2.133626369371563, -1.3234522365818882, -2.1234425865860307 ] ]

[ true, true, true ]

DyHo2Mg2Tm2

A2B2C2D

[ "Dy", "Ho", "Mg", "Tm" ]

[ 0.14285714285714285, 0.2857142857142857, 0.2857142857142857, 0.2857142857142857 ]

[ 66, 67, 67, 69, 69, 12, 12 ]

7

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004554022" ]

null

data/MD/8513/MD_6803044134540160154178513.json

null

{"alex_mp_file_key": "467122", "alex_mp_id": "alex<agm004554022>", "alex_mp_split": "train", "chemical_system": "Dy-Ho-Mg-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -1.92170333998062e-05, "hhi_score": 2956.1898238796985, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.6961784362793, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "6803044134540160154178513449328172365320199038046417377842928289290974470018481636989269215068722843852026191367187732812734651616253088630801821860347649", "id": "MD_6803044134540160154178513"}

PO_1002383170761579084849039

10023831707615790848490391033228563597666806689906827351868271470489982840590358348109887385830784084705362937267633812516463860130272043189956304315166088

2025-07-10T11:03:46

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

unknown

null

0.069706

CO_2602935856214468045403113

2602935856214468045403113088425013176289141293131091267577578193864378668436222199985300121222812089772003136008708328968012291902146442514649201236451030

7431911530528119487613709154417434778074205636495119620247760673786904589667209013742725459796160778628196375553361176678541528241463996577488325581509152

[ [ 3.1761327928729517, 0, -0.608652491585357 ], [ -3.423712603236078e-16, 5.591347, 3.423712603236078e-16 ], [ 0, 0, 8.59133703 ] ]

[ [ 1.937825315720438, 4.19351025, 1.5208215833427106 ], [ 1.2383074771525135, 1.39783675, 6.461862955071933 ], [ 0.8762664523585113, 4.19351025, 4.572623384531484 ], [ 3.004183315732395, 4.19351025, 7.085400158743811 ], [ 2.2998663405144404, 1.39783675, 3.410061153883159 ], [ 0.17194947714055578, 1.39783675, 0.897284379670832 ] ]

[ true, true, true ]

In4Mg2

In2Mg

A2B

[ "In", "Mg" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 12, 12, 49, 49, 49, 49 ]

6

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-1185916" ]

null

data/MD/3918/MD_5419506371029846330753918.json

null

{"alex_mp_file_key": "35653", "alex_mp_id": "mp-1185916", "alex_mp_split": "train", "chemical_system": "In-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": -1.3606003406017443e-05, "hhi_score": 1856.4331872364053, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.909523010253906, "mp_task_id": "mp-2053329", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "54195063710298463307539184628715927015956245620961807872816205925852909395466680367191868316455325764764771120899995234905644178476770791807420473254384", "id": "MD_5419506371029846330753918"}

PO_1002325409899907438782310

10023254098999074387823103543268776785203959033571000868063649269983414170017251148191930628696810478579268947168106305068939608455009197127139239415444353

2025-07-10T11:03:49

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.045614

CO_3784151531139611640649809

3784151531139611640649809500217036733674252780406648458832819032163291875602269949795104671052390482465661250613154221776909718643129476562352800958919118

1475397357926429108901946343941798212925441250853758550495989528360482543770298875594142978059003828853907860587358966263244654212082217503251932539584399

[ [ 6.249983776821681, 0, -0.12548141400497795 ], [ -4.523391219879836e-16, 7.38725847, 4.523391219879836e-16 ], [ 0, 0, 10.02716379 ] ]

[ [ 5.638428989243781, 3.99095663723632, 7.608394082919878 ], [ 3.7365466759887402, 0.2973274022363196, 7.244129481072655 ], [ 0.6115547875778999, 3.3963018327636805, 2.2932882930751437 ], [ 2.51343710083294, 7.08993106776368, 2.6575528949223677 ], [ 2.699856554441118, 4.607949255488299, 9.419283040204965 ], [ 0.4251353339697223, 0.914320020488299, 5.558721937792546 ], [ 3.5501272223805627, 2.779309214511701, 0.48239933579005734 ], [ 5.824848442851959, 6.472938449511702, 4.342960438202476 ], [ 1.2501176300505796, 5.311364376364622, 4.21399498114101 ], [ 1.8748742583602607, 1.6177351413646224, 0.7368462068565014 ], [ 4.999866146771101, 2.0758940936353776, 5.687687394854012 ], [ 4.375109518461421, 5.769523328635378, 9.164836169138521 ], [ 5.080928748855667, 7.087641977981582, 2.5602090011957785 ], [ 4.294046916376854, 3.394012742981581, 2.2651507727967553 ], [ 1.169055027966014, 0.2996164920184185, 7.341473374799244 ], [ 1.9559368604448266, 3.9932457270184183, 7.636531603198267 ], [ 4.480185308214589, 5.624830943798105, 5.615134856440354 ], [ 4.894790357017933, 1.931201708798105, 9.23738870755218 ], [ 1.7697984686070924, 1.762427526201895, 4.286547519554668 ], [ 1.3551934198037476, 5.4560567612018955, 0.664293668442843 ] ]

[ true, true, true ]

Cd4P4S12

CdPS3

A3BC

[ "Cd", "P", "S" ]

[ 0.2, 0.2, 0.6 ]

[ 48, 48, 48, 48, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]

20

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003730482" ]

null

data/MD/9483/MD_2770448687857467668049483.json

null

{"alex_mp_file_key": "162291", "alex_mp_id": "alex<agm003730482>", "alex_mp_split": "train", "chemical_system": "Cd-P-S", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 1670.823457116549, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.45072364807129, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "2770448687857467668049483039399044949010749680599417645337183186564600145853122244822972354698507654364957457114567038786779322899274874461493322920862411", "id": "MD_2770448687857467668049483"}

PO_1002302943520386909336869

10023029435203869093368691580855578312733426094354652365033873704563800005291997512148559083658280399752031360934536241055308479426570239727231610774500456

2025-07-10T11:07:29

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.044983

CO_8859740404289745825842754

8859740404289745825842754651371688173133450511103900704675985955636245371992676007335752455802244560033495917268398818455677884705857586087851073107280635

4091039338676928852695091340565507238776282755858164045401168196197304661996375929042395346224837152627160766656062953143839284316159341058917540559242688

[ [ -1.0786641060564344, -9.126904359640426, -1.2330501281390434 ], [ -9.1904243342578, 0, -1.2330501281390434 ], [ 0, 0, -9.27277262 ] ]

[ [ -6.713497899035877, -5.966786010197456, -7.674381114739979 ], [ -3.555590541278357, -3.16011834944297, -4.0644917615381075 ], [ -9.729756387286017, -4.563452179820213, -1.849575192208565 ], [ -4.5952121671289, 0, -0.6165250640695217 ], [ 0, 0, -4.63638631 ], [ -6.4949411618727915, 0, -3.5910409998637483 ], [ -9.506788502089844, -2.6768532357831445, -8.147831876414338 ], [ -3.457783110609398, -6.450051123857281, -1.2330501281390431 ], [ -0.7622999382243902, -6.450051123857281, -3.5910409998637483 ], [ -6.811305329704836, -2.6768532357831445, -1.2330501281390434 ], [ -2.695483172385008, 0, -6.914781748275296 ], [ -4.189381323343626, -7.750619661906717, -4.788995154810413 ], [ -8.188751346520158, -3.250749513693678, -4.788995154810415 ], [ -3.657563719090405, -3.250749513693678, -8.752848156384692 ], [ -6.079707116970607, -1.3762846977337084, -6.949877721467673 ], [ -2.0803370937940753, -5.876154845946748, -6.949877721467671 ], [ -6.611524721223828, -5.876154845946748, -2.9860247198933942 ], [ -9.191494251086183, -8.169166079290418, -10.507045799017375 ], [ -1.0775941892280498, -0.9577382803500076, -1.2318270772607125 ] ]

[ true, true, true ]

Ba2Ca2Na15

A15B2C2

[ "Ba", "Ca", "Na" ]

[ 0.10526315789473684, 0.10526315789473684, 0.7894736842105263 ]

[ 56, 56, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 20, 20 ]

19

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003302815" ]

null

data/MD/1716/MD_8366866311556837988161716.json

null

{"alex_mp_file_key": "361263", "alex_mp_id": "alex<agm003302815>", "alex_mp_split": "train", "chemical_system": "Ba-Ca-Na", "dft_bulk_modulus": NaN, "dft_mag_density": -1.9355842759063498e-06, "hhi_score": 1321.1646255131575, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 8.978205680847168, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "836686631155683798816171608733682561016120302122031952543686641144080596081757437622494319591269347565283016997740315950304608259248968062953250280992251", "id": "MD_8366866311556837988161716"}

PO_1002351465870891472406066

10023514658708914724060665095112067299115798400045308780110611584870674001725895417176715194515262085200098366775253051843857107164295001802110184648341446

2025-07-10T10:01:44

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.01689

CO_1236281885645898186993085

12362818856458981869930859075715790463207309460177418014807307039931316740992900683494459971301503676931613585141021878529996500574846871957210632700843313

11399544233993304018385379228506533839980662975868740822150270011125125331341008343511610765599709733884149212587606278890674075955887683134164645565175480

[ [ 0.09150553760794661, -5.781865785438695, 0.09009101356512104 ], [ -5.782589837109281, 0, 0.09009101356512104 ], [ 0, 0, -5.78329159 ] ]

[ [ -5.736837068305308, -2.8909328927193476, -2.7565092746523185 ], [ -2.8455421497506674, -2.8909328927193476, -5.693200576434879 ], [ -2.8912949185546406, 0, -2.8466002882174397 ], [ -2.2618413243698687, -2.297921147752351, -2.2268770039799404 ], [ -3.4292429751314666, -3.483944637686345, -3.3762325588898183 ], [ -5.164748900477337, -3.4640776842983145, -0.45535243907660267 ], [ -3.455166018796432, -0.5905022417601431, -5.157028808978975 ], [ -0.5079800177954491, -5.2189188752761115, -3.3744115526141303 ], [ -0.5263353990239975, -2.3177881011403807, -5.147757123793156 ], [ -2.235918280704902, -5.191363543678552, -0.4460807538907842 ], [ -5.1831042817058846, -0.5629469101625835, -2.228698010255628 ] ]

[ true, true, true ]

Cu3S8

A8B3

[ "Cu", "S" ]

[ 0.2727272727272727, 0.7272727272727273 ]

[ 29, 29, 29, 16, 16, 16, 16, 16, 16, 16, 16 ]

11

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002237654" ]

null

data/MD/0020/MD_7832823184477659811670020.json

null

{"alex_mp_file_key": "18330", "alex_mp_id": "alex<agm002237654>", "alex_mp_split": "train", "chemical_system": "Cu-S", "dft_bulk_modulus": NaN, "dft_mag_density": -5.755445574060745e-05, "hhi_score": 1213.1662633789397, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.87944412231445, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "7832823184477659811670020779545444212607473484682123177209120074535157655611853419032916965335192789826406333612127348819898251942415922349034919072944608", "id": "MD_7832823184477659811670020"}

PO_1002321667740265874369066

10023216677402658743690661132259956636559534186006505346578901164886400361080787082143753082337014008812257916434844888509009185219882187768596656139036045

2025-07-10T10:01:44

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.090442

CO_5947855649377075997506765

5947855649377075997506765321790255047095951063142242975389087094840680558287442986103679963647908543846632545203251763324451024570111476777739714025565091

9893615552641621917379738252550903818166435695255820011365020292440686633577516173288542619377994358279188764500559423948096383068489323232199194444063921

[ [ 4.04290973, 0, 2.475568230043095e-16 ], [ -2.475568230043095e-16, 4.04290973, 2.475568230043095e-16 ], [ 0, 0, 10.23106281 ] ]

[ [ 2.021454865, 0, 2.588966453956004 ], [ -1.2377841150215476e-16, 2.021454865, 7.642096356043995 ], [ 2.021454865, 2.021454865, 5.115531405 ], [ 2.021454865, 2.021454865, 2.475568230043095e-16 ], [ 0, 0, 0 ], [ 2.021454865, 0, 6.443571443733206 ], [ -1.2377841150215476e-16, 2.021454865, 3.787491366266793 ], [ 0, 0, 5.115531405 ], [ 2.021454865, 0, 8.90892619681879 ], [ -1.2377841150215476e-16, 2.021454865, 1.322136613181209 ] ]

[ true, true, true ]

BeCa2Ir3Si4

A4B3C2D

[ "Be", "Ca", "Ir", "Si" ]

[ 0.1, 0.2, 0.3, 0.4 ]

[ 20, 20, 4, 14, 14, 14, 14, 77, 77, 77 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004522040" ]

null

data/MD/2917/MD_6918232952792605758682917.json

null

{"alex_mp_file_key": "514262", "alex_mp_id": "alex<agm004522040>", "alex_mp_split": "train", "chemical_system": "Be-Ca-Ir-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 5.767935664415075e-05, "hhi_score": 7088.696989256912, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 119.0412368774414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "6918232952792605758682917107598695086841852879109864302650445166012544841041106051654781757513068676231397310282353847027154134268705874827073994895685159", "id": "MD_6918232952792605758682917"}

PO_1002354235379209531026422

10023542353792095310264223116554539498722078675522918312937673063544820907971065551276836538789786188388960314103066089120267881504639886187161676933939800

2025-07-10T10:05:39

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

unknown

null

0.010334

CO_1235132082936035146223265

12351320829360351462232655359215045142895204776584485023096841325909134897854583950195892948035934539155969137381541465113171858117027601024231544902765987

10929355719753453190415904805259904034129208736524059596465843949336452400781183398629498859849050379095736526119068004732170553319834954399383630978927171

[ [ -1.8043768600000005, -3.1252723975215955, -4.4194486921091037e-16 ], [ -1.8043768599999996, 3.1252723975215955, 2.2097243460545519e-16 ], [ 0, 0, -5.577528 ] ]

[ [ -1.8043768599999999, 1.0417574658405324, -1.3943820000000007 ], [ -1.8043768600000003, -1.0417574658405322, -4.183146 ] ]

[ true, true, true ]

Ho2

Ho

A

[ "Ho" ]

[ 1 ]

[ 67, 67 ]

2

1

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-144" ]

null

data/MD/3326/MD_1110254030882266828353326.json

null

{"alex_mp_file_key": "19239", "alex_mp_id": "mp-144", "alex_mp_split": "train", "chemical_system": "Ho", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0078370897461856, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.67344284057617, "mp_task_id": "mp-2375956", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "11102540308822668283533261274003667233639567223435218981090280149918930162045799882230689303930111376926015662469846072367635852876125574424675547406652906", "id": "MD_1110254030882266828353326"}

PO_1002398810618278098711873

10023988106182780987118731638318886985401851917514817051012669457870001235698232938176746733019416328528278189169385891537114656643515159996328292748422339

2025-07-10T10:13:21

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.061524

CO_4809654804633391502249450

4809654804633391502249450441253124961817423526429210113497469393340767333231888608499061836786642682035448952207494084626115357621973874999434941066516048

7214667821647845368006879667403016652414081645702060177037454731163642428847276088069387320328647882674958196113127124627898561165051498468308452359290845

[ [ 3.8815276, 0, 2.376750175571054e-16 ], [ -3.34526193134942e-16, 5.46322733, 3.34526193134942e-16 ], [ 0, 0, 10.90530142 ] ]

[ [ 0, 0, 0 ], [ -1.67263096567471e-16, 2.731613665, 5.45265071 ], [ -1.5669454435823602e-16, 2.559016109254242, 8.12052779340334 ], [ -1.7783164877670595e-16, 2.9042112207457578, 2.7847736265966607 ], [ -1.0568552209234969e-17, 0.17259755574575797, 2.6678770834033396 ], [ -3.2395764092570705e-16, 5.290629774254242, 8.23742433659666 ], [ 1.9407638, 1.2185191524318462, 9.492055709516594 ], [ 1.9407637999999998, 4.244708177568154, 1.4132457104834073 ], [ 1.9407638, 1.5130945125681539, 4.039404999516594 ], [ 1.9407637999999998, 3.9501328174318457, 6.865896420483407 ], [ 0, 0, 5.45265071 ], [ -1.67263096567471e-16, 2.731613665, 1.67263096567471e-16 ], [ 1.9407638, 1.2225364820166882, 6.797302510763664 ], [ 1.9407637999999998, 4.240690847983312, 4.107998909236337 ], [ 1.9407638, 1.5090771829833116, 1.3446518007636639 ], [ 1.9407637999999998, 3.954150147016688, 9.560649619236337 ] ]

[ true, true, true ]

Li10Mg2Rh4

Li5MgRh2

A5B2C

[ "Li", "Mg", "Rh" ]

[ 0.625, 0.125, 0.25 ]

[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 12, 12, 45, 45, 45, 45 ]

16

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003466636" ]

null

data/MD/4700/MD_8500619662666921109984700.json

null

{"alex_mp_file_key": "179483", "alex_mp_id": "alex<agm003466636>", "alex_mp_split": "train", "chemical_system": "Li-Mg-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -7.474891348918975e-06, "hhi_score": 6813.6647018174535, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.84832763671875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pbam", "hash": "8500619662666921109984700482156528712141468425126854330897739012489968781868929296696007037730447126546129140792511608176223406096558352059180868479206621", "id": "MD_8500619662666921109984700"}

PO_1002362807170095923509365

10023628071700959235093659832539637012293691341607527686657158218512609571398412528471187493609809682902593154297446701849159218702877065629427039383349199

2025-07-10T10:13:22

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

unknown

null

0

CO_6126848662433992272051904

6126848662433992272051904076517410742114464687210511322719327816960495059581692764397683255815100131191804603561517831604226651304239545083005920072017497

5314574276532699122708094372698841219748081105429631267273896445752352458025614794307708064937360734374882273100508324960592384757087403604950457096038983

[ [ 1.5703348066432745, 4.441577562042901, 2.7198996700000007 ], [ 1.5703348066432745, 4.441577562042901, -2.7198996699999998 ], [ -3.1406696132865486, 4.441577562042901, 0 ] ]

[ [ 7.927735815911939e-16, 6.662366343064352, 1.4211968601962613e-16 ], [ 2.220446049250313e-16, 9.993549514596527, 7.771561172376096e-16 ], [ 1.0304356508698095e-15, 3.331183171532175, -7.992491890540518e-17 ], [ 0, 0, 0 ] ]

[ true, true, true ]

LiTlYb2

A2BC

[ "Li", "Tl", "Yb" ]

[ 0.25, 0.25, 0.5 ]

[ 3, 70, 70, 81 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-864769" ]

null

data/MD/5496/MD_6211392505542921520225496.json

null

{"alex_mp_file_key": "81487", "alex_mp_id": "mp-864769", "alex_mp_split": "train", "chemical_system": "Li-Tl-Yb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001558222189019, "hhi_score": 4360.374776441446, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 31.15382957458496, "mp_task_id": "mp-2894261", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "6211392505542921520225496753058594925105115045870715236792171069959890621802158461821166523705461982248814891135302643736538186296459537949972357220342450", "id": "MD_6211392505542921520225496"}

PO_1002378405518360871920579

1002378405518360871920579353135891245562812766935230767495078097468884609800990273251502561597505083718665869672031758195225270141548949049963846103550052

2025-07-10T10:16:53

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.038241

CO_1013140904357397484018371

10131409043573974840183713904708968730466201965391431339785835978688615285832709301547715909584451311965614127820495568973409213197162463205525905170305303

12477445089443107445593349642802187791655313170082952580525687222295773348803394809505225131536407146457056873934630602603027991148482741468667177586117807

[ [ 4.341833400828061, 0, -0.6823207858697017 ], [ -1.3400698924148127, 5.659274397213971, -2.2804278287654953 ], [ 0, 0, 6.24688123 ] ]

[ [ -0.6969773972029898, 5.586588091674754, 3.8171518302390517 ], [ 1.7280573659769136, 1.8124425574236407, 3.1929753857795244 ], [ 1.2428844851980771, 3.8613852864229496, 0.10565947431058206 ], [ 0.7854698974233358, 3.767865267674293, 4.0647642842734655 ], [ 0.4234485419105926, 5.296724471283484, 1.7611023620080024 ], [ 2.578630996333893, 3.6624296466823023, 2.02539258870632 ], [ 3.2671595129580004, 4.312196406961226, -1.0388380452093187 ], [ 3.9937875404227294, 1.2435599012047625, 3.5849370250501402 ], [ 0.38602195548876717, 2.056011219314173, 1.3038386643274056 ], [ 2.3513442366139627, 0.3299949499605134, 1.5100700047462492 ], [ 1.9951198492467197, 1.8343728682330287, -0.7567038870811722 ] ]

[ true, true, true ]

CaEu2F8

A8B2C

[ "Ca", "Eu", "F" ]

[ 0.09090909090909091, 0.18181818181818182, 0.7272727272727273 ]

[ 20, 63, 63, 9, 9, 9, 9, 9, 9, 9, 9 ]

11

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002211214" ]

null

data/MD/7390/MD_1117212412759862877027390.json

null

{"alex_mp_file_key": "357574", "alex_mp_id": "alex<agm002211214>", "alex_mp_split": "train", "chemical_system": "Ca-Eu-F", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0781305690902664, "hhi_score": 2480.426293951383, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 72.81378936767578, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cm", "hash": "11172124127598628770273902428877555976561188138912788505889759915327935594967602774811539527466605138625323955760483625631403282907310739498945355131285409", "id": "MD_1117212412759862877027390"}

PO_1002399083318055069448573

10023990833180550694485736224105781351264203015666303750409026255242337227953998653388411441770665371761382974500995230950893182214703599651608273008373347

2025-07-10T09:52:12

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.014402

CO_1210911667145486387593248

12109116671454863875932480173180064464093362537772763534319545118162089572423990996912864194975484282896452062874601561687727090079182696484385874909179373

12567479485585805522289055861465286395856396828512197867297910755352972636762505802281042351969248844618782577620717494898564758575729904555578784938873763

[ [ -2.894987658242589, -7.451515026343548, -4.19764755972395 ], [ -7.9941247006286185, 0, -4.19764755972395 ], [ 0, 0, -9.71094805 ] ]

[ [ -3.9970623503143092, 0, -11.809771829861976 ], [ -9.441618529749913, -3.725757513171774, -16.007419389585927 ], [ -5.444556179435604, -3.725757513171774, -13.90859560972395 ], [ 0, 0, 0 ], [ -5.444556179435604, -3.725757513171774, -9.05312158472395 ], [ 0, 0, -4.855474025 ], [ -9.441618529749913, -3.725757513171774, -11.151945364585924 ], [ -3.9970623503143092, 0, -6.954297804861975 ], [ -4.266235993605188, -5.687131066012222, -6.384011816202961 ], [ -6.846083241547262, -1.9171263820988713, -6.384011816202962 ], [ -8.052499351623123, -5.5103958835871065, -13.797425287387771 ], [ -8.310767536333078, -5.687131066012222, -8.507761269251054 ], [ -2.57834482253813, -1.7643839603313267, -9.598481900196845 ], [ -2.8366130072480837, -1.941119142756443, -4.308817882060131 ], [ -4.043029117323947, -5.534388644244678, -11.722231353244938 ], [ -6.622876365266019, -1.7643839603313267, -11.722231353244938 ] ]

[ true, true, true ]

Sm3Te8Tl4Y

A8B4C3D

[ "Sm", "Te", "Tl", "Y" ]

[ 0.1875, 0.5, 0.25, 0.0625 ]

[ 62, 62, 62, 39, 81, 81, 81, 81, 52, 52, 52, 52, 52, 52, 52, 52 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004719053" ]

null

data/MD/7033/MD_1030798792745218099997033.json

null

{"alex_mp_file_key": "289801", "alex_mp_id": "alex<agm004719053>", "alex_mp_split": "train", "chemical_system": "Sm-Te-Tl-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -1.5605955556765042e-05, "hhi_score": 5022.618395122387, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 36.84617614746094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "10307987927452180999970339368732829017787008025219220473780698734026592910481307988196715929042145918562687988223427554997881851776798069709785514389189298", "id": "MD_1030798792745218099997033"}

PO_1002363767576899892758529

10023637675768998927585296613861546679013819822619393281767226401342459500658808009913211315411985222439735169609877787356000360804771085584647778492647155

2025-07-10T09:53:37

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.034838

CO_1208647703686915824101402

12086477036869158241014021685266638965242202442146272755831674730302163612386523443028821244243697660211130008997661789180960618783303041526671175569895450

200210458704762515989053811934161399347038082373718799636353732225944557646537017866009346478092607253526620190230295527239371329290637957202678492197062

[ [ -1.9664250815898174, -3.8274072934374157, -1.262057901789885 ], [ -4.303007575099473, 0, -1.262057901789885 ], [ 0, 0, -7.96661718 ] ]

[ [ 0, 0, 0 ], [ -3.1347163283446453, -1.9137036467187079, -5.245366491789885 ], [ -4.70971404698645, -2.875219318961407, -7.842002468994397 ], [ -1.5597186097028415, -0.9521879744760088, -2.6487305145853712 ], [ -2.449761375360105, -1.495547534948061, -7.580731806108406 ], [ -5.447778492503684, -3.3257980868480757, -5.325559449620228 ], [ -0.821654164185607, -0.5016092065893402, -5.165173533959542 ], [ -3.8196712813291858, -2.3318597584893554, -2.9100011774713637 ] ]

[ true, true, true ]

AlPd4TbZn2

A4B2CD

[ "Al", "Pd", "Tb", "Zn" ]

[ 0.125, 0.5, 0.125, 0.25 ]

[ 65, 13, 30, 30, 46, 46, 46, 46 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004802913" ]

null

data/MD/9354/MD_1156461255149246087189354.json

null

{"alex_mp_file_key": "264669", "alex_mp_id": "alex<agm004802913>", "alex_mp_split": "train", "chemical_system": "Al-Pd-Tb-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 6.17354019304843e-08, "hhi_score": 5621.789925805184, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 132.52484130859375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11564612551492460871893543146042579399301763582658100569406773428746491851357183013342818219310701044399053055435499050120710761127402956653259448856604180", "id": "MD_1156461255149246087189354"}

PO_1002365205630918952449814

10023652056309189524498144337298801465258849346571506025326768852613778893547102610011824683524412654611715590911207004218536759924336393981911991485810375

2025-07-10T09:53:37

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.043053

CO_2671038246899407690606789

2671038246899407690606789316210338709209189897265410502824586091612965026947183209930966978568451728193679585784489606427777336857130008121638497634470034

9868609598409598618108156916894239916276724255425715715349778983506416345191425751107879063804220218816884586511241955226798840508192944814725067064335700

[ [ 5.09759563, 0, 3.1213770858135174e-16 ], [ -0.12633858270095638, 5.186347044400923, 3.1766637533145574e-16 ], [ 0, 0, 6.77250391 ] ]

[ [ 2.4856285236495217, 2.5931735222004617, 1.6217370137846905 ], [ 2.4856285236495217, 2.5931735222004617, 5.150766896215311 ], [ 0, 0, 3.386251955 ], [ 0, 0, 0 ], [ 0.8099409142926431, 4.2610884692254265, 5.214703464353096 ], [ 3.632123435610134, 3.8035787544638824, 4.610479923712906e-16 ], [ 4.1613161330064, 0.9252585751754968, 5.214703464353096 ], [ 4.1613161330064, 0.9252585751754968, 1.5578004456469052 ], [ 1.3391336116889099, 1.382768289937041, 1.6875609154151689e-16 ], [ 0.8099409142926431, 4.2610884692254265, 1.5578004456469052 ], [ 3.473076818159707, 3.657262672643593, 3.3862519550000005 ], [ 1.498180229139336, 1.5290843717573301, 3.386251955 ] ]

[ true, true, true ]

DyF8Na2V

A8B2CD

[ "Dy", "F", "Na", "V" ]

[ 0.08333333333333333, 0.6666666666666666, 0.16666666666666666, 0.08333333333333333 ]

[ 11, 11, 66, 23, 9, 9, 9, 9, 9, 9, 9, 9 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004911385" ]

null

data/MD/6941/MD_5014329492308975401006941.json

null

{"alex_mp_file_key": "550190", "alex_mp_id": "alex<agm004911385>", "alex_mp_split": "train", "chemical_system": "Dy-F-Na-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0111969067407476, "hhi_score": 2255.47658741032, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.63996124267578, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "5014329492308975401006941394570595460200787694524983251294768684300685226923890246199471306406607769663424941430886689764127059668240616860803820441564592", "id": "MD_5014329492308975401006941"}

PO_1002367965799127708574315

10023679657991277085743155021698798553458009056733740924349488124910544897403119439439670666843188248509505126747924330236826545517424311362326022535020193

2025-07-10T09:54:14

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.003587

CO_7598382766063243620726925

7598382766063243620726925173005967299221509876466916699510616363007812143076456439039086408718456202553015722889265407291192525462379655540699684339937640

3021495869446050571582291785655081973889050939220809155049469801596543574438187422089328677402081169168116558944900327698291455981418236563248712763249973

[ [ 2.79756975, 0, 1.7130174198644805e-16 ], [ -1.7130174198644805e-16, 2.79756975, 1.7130174198644805e-16 ], [ 0, 0, 6.09875386 ] ]

[ [ 1.398784875, 1.398784875, 3.04937693 ], [ 1.398784875, 1.398784875, 1.7130174198644805e-16 ], [ 0, 0, 4.519724766256937 ], [ 0, 0, 1.5790290937430633 ] ]

[ true, true, true ]

AlNi2Zn

A2BC

[ "Al", "Ni", "Zn" ]

[ 0.25, 0.5, 0.25 ]

[ 13, 30, 28, 28 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003186216" ]

null

data/MD/8995/MD_1316036173989570765608995.json

null

{"alex_mp_file_key": "400737", "alex_mp_id": "alex<agm003186216>", "alex_mp_split": "train", "chemical_system": "Al-Ni-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -2.387114571146321e-05, "hhi_score": 1560.4108660381298, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 151.58689880371094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "13160361739895707656089956448326975281950670901995290315575376724618911997888912104705575714152475197034011707072379804051967755498932159674789649638039783", "id": "MD_1316036173989570765608995"}

PO_1002373230162573337467350

10023732301625733374673508213555961525685488215841415089216781750151571288272524926247874830165913356978557364286133787851639335574573793069451669888682069

2025-07-10T09:58:00

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.030385

CO_2721225103586779526487795

2721225103586779526487795937911247831595214616328816939452593443423087559202897819822532449152896003880526058514210144845175974499030414869728272041838054

8148330791217474005863943702015492574110717798263824316598002098594651092384385886395757879376644444798450786043297250629586236057586285980455020253435100

[ [ -6.475059432974547, 0, -0.5964839457999722 ], [ -0.9891867401844524, -5.813410282901426, -3.238427883133886 ], [ -0.9891867401844524, -5.813410282901426, 3.749784656866114 ] ]

[ [ -4.556540645236069, -7.751773638835649, 0.04369686090030256 ], [ -3.896892268107383, -3.8750469269672028, -0.12882403296804656 ], [ -0.871988449151973, -5.124640688093024, 2.477552832141972 ], [ -7.581444464191478, -6.502179877709828, -2.562680004209717 ], [ -4.226716456671726, -5.813410282901426, 3.451542683966128 ], [ -5.842523106020136, -10.137459906187512, 0.9617106816126064 ], [ -5.351182947306581, -5.492022929637662, 1.7655784917827904 ], [ -2.610909807323315, -1.48936065961534, -1.0468378536803509 ], [ -5.5997988612487415, -6.95312855498681, -2.523814019039081 ], [ -3.1022499660368696, -6.13479763616519, -1.8507056638505341 ], [ -2.8536340520947094, -4.673692010816041, 2.438686846971337 ] ]

[ true, true, true ]

Hg2O6OsRb2

A6B2C2D

[ "Hg", "O", "Os", "Rb" ]

[ 0.18181818181818182, 0.5454545454545454, 0.09090909090909091, 0.18181818181818182 ]

[ 37, 37, 80, 80, 76, 8, 8, 8, 8, 8, 8 ]

11

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004581585" ]

null

data/MD/7268/MD_1029907680360597170417268.json

null

{"alex_mp_file_key": "484508", "alex_mp_id": "alex<agm004581585>", "alex_mp_split": "train", "chemical_system": "Hg-O-Os-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 3.4936880436947475e-05, "hhi_score": 4716.491561638601, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.73771286010742, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "10299076803605971704172680487224353188792154249554388129358854382479379712728108863704081377612395170548170068187982332926701044134554944278588611778762466", "id": "MD_1029907680360597170417268"}

PO_1002323756733585734915095

10023237567335857349150951176905225667519173537069330015728384619893320152378083007437045162436975773248385961616177466580182358188803857834259030958132725

2025-07-10T10:01:43

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.033122

CO_3237581111323856080623599

323758111132385608062359900257738685721091701388949888363099303271886201583741669321674087585410154950266235731861107224256697115666992377320463942978296

10344608839574548281088584864668760256335205802190969163516553877267552079550921495640107929027198900132767507279423812739484451750430853544600510780280625

[ [ 7.12624375, 0, 4.363565799190666e-16 ], [ -4.3747296732884587e-16, 7.14447574, 4.3747296732884587e-16 ], [ 0, 0, 9.86306613 ] ]

[ [ 0, 0, 4.931533065 ], [ 3.563121875, 0, 2.181782899595333e-16 ], [ 3.563121875, 0, 4.931533065 ], [ 3.563121875, 3.57223787, 4.931533065 ], [ 3.563121875, 3.57223787, 4.3691477362395626e-16 ], [ -2.1873648366442294e-16, 3.57223787, 4.931533065 ], [ 1.757967939792, 5.336549364475011, 7.428782307325638 ], [ 1.7579679397920003, 1.8079263755249888, 7.428782307325638 ], [ 5.368275810208, 5.336549364475011, 2.434283822674363 ], [ 5.368275810208, 1.8079263755249888, 2.434283822674363 ], [ 1.757967939792, 5.336549364475011, 2.434283822674363 ], [ 5.368275810208, 5.336549364475011, 7.428782307325638 ], [ 1.7579679397920003, 1.8079263755249888, 2.4342838226743626 ], [ 5.368275810208, 1.8079263755249888, 7.428782307325638 ], [ -2.1873648366442294e-16, 3.57223787, 2.1873648366442294e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Er8Ho2Nd4Tm2

Er4HoNd2Tm

A4B2CD

[ "Er", "Ho", "Nd", "Tm" ]

[ 0.5, 0.125, 0.25, 0.125 ]

[ 60, 60, 60, 60, 67, 67, 68, 68, 68, 68, 68, 68, 68, 68, 69, 69 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004866555" ]

null

data/MD/7513/MD_6771222144864728381927513.json

null

{"alex_mp_file_key": "216842", "alex_mp_id": "alex<agm004866555>", "alex_mp_split": "train", "chemical_system": "Er-Ho-Nd-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -8.757748944119183e-06, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.13546752929688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmmm", "hash": "6771222144864728381927513809770240291312035937941975306128443394339257075668534370364652898682242688022780618871178442609816203064089793338981490488822108", "id": "MD_6771222144864728381927513"}

PO_1002305905968888340297237

10023059059688883402972372066806908967837048463831006179291635419386892501352533552191666774998454119932218189830400536920327693295881771196443956858820976

2025-07-10T10:30:18

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

unknown

null

0

CO_2172275253671217828799292

2172275253671217828799292943980252040174997717495931598737811294708575985829295396900054603395575252249324820281636949390984461661805838805032264470647338

350477280632346485430612904614347144572608287857472055485197641247985760937023205761764270851173644857617680010302745630096677719922830482015046050548022

[ [ 0.5792261232384477, -3.8037815581708854, 1.492865647241313 ], [ 3.8476300555176524, 0, -1.492865647241313 ], [ -0.5792261232384477, 3.8037815581708854, 4.211902532758687 ] ]

[ [ 0, 0, 0 ], [ 2.628335626561234, -1.41901972918344, 1.0693599340421032 ], [ 1.2192944289564187, 1.4190197291834397, 3.1425425987165845 ], [ 1.106714044689025, -0.9509453895427213, 2.8523840899999997 ], [ 2.740916010828628, 0.9509453895427211, 1.359518442758687 ] ]

[ true, true, true ]

RhRuSi2Tb

A2BCD

[ "Rh", "Ru", "Si", "Tb" ]

[ 0.2, 0.2, 0.4, 0.2 ]

[ 65, 14, 14, 44, 45 ]

5

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-1217478" ]

null

data/MD/5752/MD_9385351579391893702515752.json

null

{"alex_mp_file_key": "118486", "alex_mp_id": "mp-1217478", "alex_mp_split": "train", "chemical_system": "Rh-Ru-Si-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 9.087215615791821e-08, "hhi_score": 5203.5076681958, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 146.58016967773438, "mp_task_id": "mp-2605956", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "9385351579391893702515752603904708717302947979605118014844850120174560579685152550399399220241958226802324484582964444663408959996779031386791266340965163", "id": "MD_9385351579391893702515752"}

PO_1002349213293094718712703

1002349213293094718712703275537703570918904489315244495803229815338160621018030008582572549096091539810780801474911113830676984936390863414167745188529899

2025-07-10T10:38:11

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.064891

CO_1228893310065163329682624

12288933100651633296826243113665405173814543448632424392750197684917193245704453806451840092855303339710661901106908521346682781219793702054926427060133120

11818926027622466263631971302758146531030550698895584879498352298916062877422669180472282779759556343808462995388496128237496638250220280042519744346302191

[ [ 0.645650903614963, -4.50402226305711, 1.7139874207738377 ], [ 4.550063915534913, 0, -1.7139874207738377 ], [ -0.645650903614963, 4.50402226305711, 5.182455989226162 ] ]

[ [ 0, 0, 0 ], [ 3.0571390173894284, -1.7221966420537558, 1.2192391415868018 ], [ 1.4929248981454848, 1.7221966420537564, 3.9632168476393588 ], [ 1.298928704787469, -1.126005565764277, 3.448221705 ], [ 3.251135210747444, 1.1260055657642776, 1.734234284226162 ] ]

[ true, true, true ]

Ag2BaSn2

A2B2C

[ "Ag", "Ba", "Sn" ]

[ 0.4, 0.2, 0.4 ]

[ 56, 47, 47, 50, 50 ]

5

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002907215" ]

null

data/MD/9092/MD_5270532032357558933779092.json

null

{"alex_mp_file_key": "171450", "alex_mp_id": "alex<agm002907215>", "alex_mp_split": "train", "chemical_system": "Ag-Ba-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001170477828544, "hhi_score": 1689.7258415731924, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.99077224731445, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "5270532032357558933779092202247257300561416358608826536297883780149196146955209047122034377497471865620212979588592702014278375879690176822910166824319698", "id": "MD_5270532032357558933779092"}

PO_1002338471308324839207126

10023384713083248392071260622662732487829061744473358907235572364342108711763672187884602590987591661524129075820601846567371388032559187705803803796161117

2025-07-10T10:41:49

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.074541

CO_5558276991868239409889916

5558276991868239409889916625880185931006433612577781099625095881815423045206579282157649888773660793999575101664050819539543474684348988331923538565602972

3360774343140925096023953908990199572060507505656323043714087156621165547795203303591062745743036544405845079286175894622516129395714985081871477257298351

[ [ 4.179602094966222, 0, -0.906869401026236 ], [ 0.5264351150107993, -8.908465377076045, 2.426247160917564 ], [ -4.179602094966222, 0, -9.178091978973763 ] ]

[ [ 1.4771314453742432, -1.1719022953439353, -3.2771213927781733 ], [ -1.106050906849023, -3.915271067732844, -5.09759473499051 ], [ -0.9506963303634437, -7.7365630817321085, -4.381592826304262 ], [ 0.4692138970786841, -6.70937025431201, -7.922436680996982 ], [ 0.05722121793211475, -2.199095122764033, 0.26372246191454696 ], [ 1.6324860218598218, -4.9931943093432, -2.5611194840919245 ], [ -2.0898010474831112, 0, -9.63152667948688 ], [ -0.5231216858780737, -3.052733405877243, -2.410976044061888 ], [ 1.0495568008888718, -5.855731971198801, -5.247738175020547 ], [ -1.8265834899777116, -4.454232688538022, -8.4184030990281 ], [ -0.25319275846731876, -7.439258194163337, -1.166921037093374 ], [ 0.779627873478119, -1.4692071829127078, -6.491793181989061 ] ]

[ true, true, true ]

I3Si2Sm6Tl

A6B3C2D

[ "I", "Si", "Sm", "Tl" ]

[ 0.25, 0.16666666666666666, 0.5, 0.08333333333333333 ]

[ 62, 62, 62, 62, 62, 62, 81, 14, 14, 53, 53, 53 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004599118" ]

null

data/MD/4010/MD_7529683591311720168774010.json

null

{"alex_mp_file_key": "459120", "alex_mp_id": "alex<agm004599118>", "alex_mp_split": "train", "chemical_system": "I-Si-Sm-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -1.9147708906046258e-07, "hhi_score": 3893.1417254391527, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 22.279062271118164, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "7529683591311720168774010609227340433081495569425099846333185111805325633891409671836768099702051968850250108611487472572715214285764336574366650288467404", "id": "MD_7529683591311720168774010"}

PO_1002374183827459047178306

10023741838274590471783061802896364633937334562956525748326725821972801034861006447894134469979267761803088876486920571934944032055446801692764439321473618

2025-07-10T10:45:01

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.075221

CO_4661782453105102970610628

4661782453105102970610628879174472215273322259695160776932357688377610409448932863668176304094706748566225317927496717610107866118196382178040720346212340

4123975543215569917637930161868295536469451623770758276476920118565968441645863897902670427510189954090666068080383783166314132837350138741225905970665456

[ [ -1.8706595056753985, -3.596653091164063, -1.125968474562366 ], [ -4.054044948487095, 0, -1.125968474562366 ], [ 0, 0, -7.86127047 ] ]

[ [ 0, 0, 0 ], [ -4.446493003483689, -2.699289547613335, -7.574231307682071 ], [ -1.4782114506788058, -0.8973635435507277, -2.5389761114426608 ], [ -2.962352227081247, -1.7983265455820314, -5.056603709562366 ], [ -2.3138567691466796, -1.404650673404552, -7.391509065583293 ], [ -5.171473492816311, -3.139396448837727, -4.963942062215141 ], [ -0.7532309613461813, -0.457256642326335, -5.1492653569095905 ], [ -3.6108476850158144, -2.1920024177595105, -2.721698353541439 ] ]

[ true, true, true ]

Al2Cu4ScZn

A4B2CD

[ "Al", "Cu", "Sc", "Zn" ]

[ 0.25, 0.5, 0.125, 0.125 ]

[ 21, 13, 13, 30, 29, 29, 29, 29 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004797997" ]

null

data/MD/9212/MD_1169738046803337232499212.json

null

{"alex_mp_file_key": "513775", "alex_mp_id": "alex<agm004797997>", "alex_mp_split": "train", "chemical_system": "Al-Cu-Sc-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -1.762266238480657e-07, "hhi_score": 1820.3009731124807, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 107.04762268066406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11697380468033372324992121503005422730133559801994703461928892800654517539282148138052822134401534870787732744232672594243882307279369441196733507496953923", "id": "MD_1169738046803337232499212"}

PO_1002387937605579886074424

10023879376055798860744248367230887766662473513706022980181538992353451325750719137004879725361631697464136402903792188866790509084833167664587996950701605

2025-07-10T10:45:02

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.037399

CO_3616159078305497316297159

3616159078305497316297159849262913163596814788557782221259569136665948918782134011542768448431476928668341481901904272375358423649976541503615792092997864

10721393477141635120856767086623270787048879735223659278812002410581706785755989255062323382589202651899484932048235307689703829236079870418421617271516996

[ [ 3.5880981778059073, 0, -0.6974438574334305 ], [ 0.006216857274314723, 8.858123198171876, 0.03198349805493146 ], [ 0, 0, 9.5784602 ] ]

[ [ 0.8020953893412557, 2.8894582232874386, 4.126492724210097 ], [ 2.7922196457389665, 5.968664974884438, 4.786507116411404 ], [ 1.5994752696147478, 5.958373695934033, 8.22872594351725 ], [ 1.994839765465474, 2.899749502237843, 0.6842738971042507 ], [ 0.4032875931473147, 5.963905859614988, 2.074769739584946 ], [ 3.1910274419329077, 2.8942173385568886, 6.838230101036555 ], [ 0, 0, 0 ], [ 2.396903133123201, 8.83798726684272, 2.752745723551209 ], [ 1.1974119019570213, 0.020135931329156385, 6.160254117070292 ] ]

[ true, true, true ]

DyLa4Tb2Tm2

A4B2C2D

[ "Dy", "La", "Tb", "Tm" ]

[ 0.1111111111111111, 0.4444444444444444, 0.2222222222222222, 0.2222222222222222 ]

[ 57, 57, 57, 57, 65, 65, 66, 69, 69 ]

9

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004561375" ]

null

data/MD/1757/MD_4620618036068742460631757.json

null

{"alex_mp_file_key": "245359", "alex_mp_id": "alex<agm004561375>", "alex_mp_split": "train", "chemical_system": "Dy-La-Tb-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003365398618277, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 25.112030029296875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4620618036068742460631757771808768381767383345902737556324109436786734377672708588713999446543016714929336462156509570481468730600137245363141001715376834", "id": "MD_4620618036068742460631757"}

PO_1002306080731964200233030

10023060807319642002330307864708693974621792808642379372376258121636904397647543448286932172846067700062516435367048694821253645666549545773842149411523459

2025-07-10T10:48:44

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.003449

CO_1107970026041393805703909

1107970026041393805703909300694989466428272267427232764391926751019608676547038101148158977027797677351316527256992763394654588910928598286462960869952590

9941611505828080673499465752494877788137175865064458622840076866845943838897139618270508640773513027938765201424728198724941808735236745626642771930371239

[ [ 4.14421643, 0, 2.537600692986686e-16 ], [ -2.072108213115929, 9.16343882536131, 5.752655108910527e-16 ], [ 0, 0, 13.02052029 ] ]

[ [ 2.0721081956616128, 6.7249298204749826, 10.602204864171185 ], [ 2.115970385280506e-8, 2.1332968498667224, 8.889731973468471 ], [ 2.122245769071972e-8, 2.4385090048863267, 4.091944719171185 ], [ 2.072108237166532, 7.030141975494587, 2.3794718284684713 ], [ 2.0721082160836795, 5.270624727614776, 6.782992910792052 ], [ 8.003915149041312e-10, 3.892814097746533, 0.2727327657920505 ], [ 2.0721081944788375, 0.9723355176939009, 12.27355361338476 ], [ -1.9036930299977318e-8, 8.191103307667408, 5.763293468384759 ], [ 1.3367237621179886e-9, 6.501339805545237, 0.0331360522912244 ], [ 2.072108236423877, 3.418139627863486, 11.421984373531352 ], [ 2.259085188920066e-8, 9.093880719022591, 10.08845979391238 ], [ 1.091781985264954e-9, 5.310032096283242, 8.549107740985507 ], [ 2.0721081959637075, 8.194205864784898, 7.189948491224784 ], [ 2.0721082155473476, 2.6620990198160728, 6.543396197291225 ], [ -1.9539806073967102e-8, 5.745299197497824, 4.9117242285313525 ], [ 2.07210819429322, 0.06955810633871738, 3.5781996489123786 ], [ 2.072108215792289, 3.8534067290780665, 2.038847595985506 ], [ 2.0920363673527643e-8, 0.9692329605764101, 0.6796883462247829 ] ]

[ true, true, true ]

Ba4Ho2In2S10

Ba2HoInS5

A5B2CD

[ "Ba", "Ho", "In", "S" ]

[ 0.2222222222222222, 0.1111111111111111, 0.1111111111111111, 0.5555555555555556 ]

[ 56, 56, 56, 56, 67, 67, 49, 49, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]

18

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005159787" ]

null

data/MD/0216/MD_4715765957681075198350216.json

null

{"alex_mp_file_key": "564419", "alex_mp_id": "alex<agm005159787>", "alex_mp_split": "train", "chemical_system": "Ba-Ho-In-S", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2144.80284872838, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 38.46174621582031, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "4715765957681075198350216361550679008854800275758967309585007068266887968840822578380336692850562854883538994117348237424545476554569825678999873138237443", "id": "MD_4715765957681075198350216"}

PO_1000018626836471937955425

10000186268364719379554252100455381612869891376653537459229662749848186819308776005256996828525745370594814665557707662983717589584154647163441040469224013

2025-07-10T10:45:02

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_7226955755685636916755591

7226955755685636916755591650313660847522271379665247812851986351793827686298744567628886626177259810375468817949713845849911666152908592425362291188476784

3334582949410038064150248873129057618161551594189981473616937663370905492546053243591340195103933711603892423439602998167221467872054534308373441821298174

[ [ 4.45420586, 0, 2.727414474596192e-16 ], [ -2.227102928571387, 6.582452018857391, -3.627943111267442 ], [ 0, 0, 8.11630812 ] ]

[ [ 0, 0, 0 ], [ 2.2921855942071528e-8, 2.998736794530893, 4.237555823575276 ], [ 2.2271029085067573, 3.583715224326498, 0.250809185157282 ], [ -2.1798561566188746e-8, 2.1769335895104334, -0.9260650404739101 ], [ 2.227102953227175, 4.405518429346957, 5.4144300492064685 ], [ 2.227102908043553, 1.4494642942664615, 2.3870319232509423 ], [ 2.3385060287015106e-8, 5.1329877245909294, 2.1013330854816155 ] ]

[ true, true, true ]

Br2HgPb2S2

A2B2C2D

[ "Br", "Hg", "Pb", "S" ]

[ 0.2857142857142857, 0.14285714285714285, 0.2857142857142857, 0.2857142857142857 ]

[ 80, 82, 82, 16, 16, 35, 35 ]

7

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004544579" ]

null

data/MD/0511/MD_2377455452490215696850511.json

null

{"alex_mp_file_key": "573172", "alex_mp_id": "alex<agm004544579>", "alex_mp_split": "train", "chemical_system": "Br-Hg-Pb-S", "dft_bulk_modulus": NaN, "dft_mag_density": -3.143294591658727e-05, "hhi_score": 3021.1820323078973, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 15.129345893859863, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "2377455452490215696850511139489675055061150003981899784611777605974698366087718731610027467782078167869625285777302841929075608482499274013109172547098796", "id": "MD_2377455452490215696850511"}

PO_1000017022842500251076208

10000170228425002510762088687461916137295329213985312270407546640336241470869080702808453244547571398179366321508686066529345344390392174454692603703017012

2025-07-10T10:45:02

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_8578051430352629455888710

8578051430352629455888710471461509104170850479154587249509379445703367447984811035069646776489439063112560240096607618453028101822358735006818873714204503

58609429541313791606240469855884469375104406273118259364869452410279038919775558928798327585593078995211774060976679688614241872964258365102515185183071

[ [ 3.85738486, 0, 2.3619670109392306e-16 ], [ -2.4794384262133345e-16, 4.04923024, 2.4794384262133345e-16 ], [ 0, 0, 4.18322178 ] ]

[ [ 1.92869243, 0, 2.09161089 ], [ 1.9286924299999997, 2.02461512, 2.4207027185762825e-16 ], [ 0, 0, 0 ], [ -1.2397192131066673e-16, 2.02461512, 2.09161089 ] ]

[ true, true, true ]

CuPtRhTm

ABCD

[ "Cu", "Pt", "Rh", "Tm" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 69, 29, 78, 45 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005213914" ]

null

data/MD/0328/MD_1161080075838455297820328.json

null

{"alex_mp_file_key": "605167", "alex_mp_id": "alex<agm005213914>", "alex_mp_split": "train", "chemical_system": "Cu-Pt-Rh-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -1.2369225675078473e-05, "hhi_score": 6065.423511174654, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 146.87313842773438, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmmm", "hash": "11610800758384552978203288009428028257660985356676408901714606885297620535974385760154971148637357144221699691426403123642322516725626701753779042222704216", "id": "MD_1161080075838455297820328"}

PO_1000077574938782151766355

10000775749387821517663552584974355517115108681177327674966428032953403056340219224467913782270032583968349144015336880164115151181236502086350481013252208

2025-07-10T10:48:44

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.073772

CO_3071441196437113404413541

3071441196437113404413541491886816295272888389898841265529488850252445045209322439934630291528516958595389502579575550031024528983147018374786237382904245

11732889105769887618004748738931963179449560884406970493403708970314444142968361862270902343466658853653469658553361134062594098641522067404755478648374045

[ [ 6.032986845228735, 0, 2.226973946679146 ], [ 3.016493421774428, 5.590787994598424, 1.1134869730056538 ], [ 0, 0, 6.52931333 ] ]

[ [ 6.032986874803023, 3.9314482117605256, 5.491630622579203 ], [ 3.0164933922001405, 1.6593397828378982, 4.3781436271055965 ], [ 0, 0, 3.264656665 ], [ 3.0164934226143676, 0, 1.113486973339573 ], [ 7.50606697399421, 3.804196118491831, 7.513650713818152 ], [ 4.489573491353091, 1.7865918761065926, 6.4001637183293445 ], [ 1.529205790246456, 0, 5.534636833754977 ], [ 1.5434132930089532, 1.7865918761065926, 2.356123535866647 ], [ 4.503781054982279, 0, 3.2216504429241692 ], [ 4.559906775650072, 3.804196118491831, 3.4696105313554546 ] ]

[ true, true, true ]

Al4Se6

Al2Se3

A3B2

[ "Al", "Se" ]

[ 0.4, 0.6 ]

[ 13, 13, 13, 13, 34, 34, 34, 34, 34, 34 ]

10

2

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002195464" ]

null

data/MD/9750/MD_4987805350784291407689750.json

null

{"alex_mp_file_key": "136843", "alex_mp_id": "alex<agm002195464>", "alex_mp_split": "train", "chemical_system": "Al-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 1733.0138370575596, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.131778717041016, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4987805350784291407689750891519638741560512089401449456056196994337828574368169656030750347008262069524682151193822701540722377680287713165016955212517713", "id": "MD_4987805350784291407689750"}

PO_1000023723940622603512657

1000023723940622603512657447726125389514486386822589517569243096004662871903353370866801969762824331414781755438587343026159951371364444097383966569743457

2025-07-10T11:30:02

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

unknown

null

0.072154

CO_1297296186424081507424752

12972961864240815074247521899799681964751129788085920994830976818594109531307964047114635627273882607492104799296240199294934216928029290143136196997479085

10476782203392743806986091263713393566459640362234209663888730632017196582214056225596336814502328525453220749833283975129494256345681978482304730479224422

[ [ 4.58162136, 0, 2.8054339667145717e-16 ], [ -8.027455037586055e-16, 13.10982896158318, 7.568963280000003 ], [ 8.027455037586055e-16, -13.10982896158318, 7.5689632799999975 ] ]

[ [ -2.6758183458620165e-16, 4.36994298719439, 7.56896328 ], [ 2.6758183458620204e-16, -4.369942987194395, 7.568963279999999 ], [ 4.58162136, -8.665939951201362e-16, 4.254977782999267 ], [ 5.771092998599243e-16, -9.424910108967422, 5.441474388500365 ], [ 2.256362038986812e-16, -3.6849188526157555, 13.010437668500366 ], [ 2.29081068, -9.000809326484838e-16, 10.171461990061296 ], [ 2.2908106800000003, -4.301084484562273, 2.483232284969352 ], [ 2.290810679999999, 4.301084484562274, 2.4832322849693536 ], [ 4.58162136, -3.1968364629759213e-15, 12.26670058867971 ], [ 1.5225755849830853e-16, -2.4865546311690214, 1.435612985660146 ], [ -1.522575584983085e-16, 2.486554631169022, 1.4356129856601458 ], [ 4.58162136, -1.5949201981889101e-15, 8.118283666252047 ], [ 3.7224297189001663e-16, -6.079189071480637, 3.5098214468739766 ], [ -3.7224297189001663e-16, 6.079189071480638, 3.5098214468739783 ], [ 2.2908106799999994, 7.311698235752683, 7.407108569220481 ], [ 2.2908106799999994, 2.7588950716580003, 5.102255858422076 ], [ 2.29081068, -3.039235654172495, 10.197525412357445 ], [ 2.29081068, 3.0392356541724923, 10.197525412357445 ], [ 2.29081068, -7.311698235752682, 7.407108569220479 ], [ 2.2908106800000003, -2.7588950716580003, 5.102255858422076 ] ]

[ true, true, true ]

I12Rb5Tm3

A12B5C3

[ "I", "Rb", "Tm" ]

[ 0.6, 0.25, 0.15 ]

[ 37, 37, 37, 37, 37, 69, 69, 69, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]

20

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-1209348" ]

null

data/MD/9046/MD_1212097641840585159239046.json

null

{"alex_mp_file_key": "106755", "alex_mp_id": "mp-1209348", "alex_mp_split": "train", "chemical_system": "I-Rb-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": NaN, "hhi_score": 4658.055212698882, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 8.180148124694824, "mp_task_id": "mp-1896415", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "12120976418405851592390462244654150037864012648500542065499851041172256446376575227174251716125850055905087682714105559621021200756383915533944422433121688", "id": "MD_1212097641840585159239046"}

PO_1000026424150387586539048

10000264241503875865390482361261437831816676129762009647870263950846258874662151330060436402953072193898701109708036964308769074880249278190662866931318386

2025-07-10T11:31:49

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.06079

CO_8715203872519238916712974

8715203872519238916712974859998145560479658340093608407359627600123624470372451028693041564180347916784282676460605127560034316088372473210409022278401354

1325053629042576802246103327838462455256018621427683074182981259785962767490891142188933052672670231792705798264853263179419306858942796388796811009705261

[ [ 3.35275166, 0, 2.0529682943774876e-16 ], [ -6.81746108743521e-16, 11.13375888, 6.81746108743521e-16 ], [ 0, 0, 11.13375888 ] ]

[ [ 1.67637583, 0.8377209414446977, 2.3782091968985473 ], [ 1.6763758299999993, 10.296037938555303, 8.755549683101455 ], [ 1.6763758299999996, 8.755549683101453, 0.8377209414446983 ], [ 1.6763758299999998, 4.729158498555303, 7.945088636898547 ], [ 1.6763758299999998, 2.3782091968985473, 10.296037938555303 ], [ 1.6763758299999996, 6.4046003814446975, 3.1886702431014537 ], [ 1.6763758299999996, 7.945088636898547, 6.4046003814446975 ], [ 1.6763758299999998, 3.1886702431014533, 4.729158498555303 ], [ 1.67637583, 0, 5.56687944 ], [ 1.6763758299999996, 5.56687944, 4.4352146909063486e-16 ], [ 0, 0, 0 ], [ -3.408730543717605e-16, 5.56687944, 5.56687944 ], [ -1.1730581680426098e-16, 1.9157493717524736, 7.482628811752474 ], [ -5.6444029193926e-16, 9.218009508247526, 3.651130068247527 ], [ -2.2356723756749953e-16, 3.6511300682475265, 1.9157493717524738 ], [ -4.581788711760215e-16, 7.482628811752474, 9.218009508247526 ], [ -4.270861764262678e-16, 6.974846571658406, 1.407967131658407 ], [ -2.546599323172531e-16, 4.158912308341594, 9.725791748341594 ], [ -5.955329866890136e-16, 9.725791748341594, 6.974846571658406 ], [ -8.621312205450737e-17, 1.4079671316584066, 4.158912308341594 ] ]

[ true, true, true ]

Co4In4Sc10Tl2

Co2In2Sc5Tl

A5B2C2D

[ "Co", "In", "Sc", "Tl" ]

[ 0.2, 0.2, 0.5, 0.1 ]

[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 81, 81, 49, 49, 49, 49, 27, 27, 27, 27 ]

20

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005143123" ]

null

data/MD/3134/MD_1032497903350968579543134.json

null

{"alex_mp_file_key": "604496", "alex_mp_id": "alex<agm005143123>", "alex_mp_split": "train", "chemical_system": "Co-In-Sc-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0006895958866122, "hhi_score": 4013.9696259102616, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.5336685180664, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "10324979033509685795431348606394829722979825183685085747528799390569263808425153373528342581537289788513109757803473373466833985904173044691437685383653208", "id": "MD_1032497903350968579543134"}

PO_1000012366255737283057316

10000123662557372830573163572516427578426205969216618944349453025899285245193482664036461928398828899420411806972047911294357003834747222820709215890087526

2025-07-10T09:29:27

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.042118

CO_4669562528334676005506983

4669562528334676005506983831914740198169143241417504850904511960129118122669295669953687425786258035020297830647497660303752372798116550844281284491393034

9938210048595371297300943624386650766675465882993551525600758962939574746851431070070551212982315321386647512922741374573346710407533849099528028724088254

[ [ 6.659771093118227, 0, 3.3316378538899745 ], [ 2.06460831700164, 6.330709681979022, 3.3377213061392204 ], [ 0, 0, 7.4648798 ] ]

[ [ 4.362189705059933, 3.165354840989511, 7.067119480014598 ], [ 1.9413274319512506, 1.413286558226946, 3.142877521145228 ], [ 6.783051978168616, 4.9174231237520765, 10.991361438883967 ], [ 0, 0, 0 ], [ 6.175617345993276, 1.2990071193317336, 8.707823177893294 ], [ 6.373435930843259, 5.462266473002562, 6.69090356998193 ], [ 2.794521760979515, 4.3667906570329045, 9.4258317113548 ], [ 2.3509434792766077, 0.8684432089764604, 7.443335390047265 ], [ 5.929857649140351, 1.9639190249461174, 4.708407248674395 ], [ 2.548762064126591, 5.031702562647289, 5.426415782135902 ] ]

[ true, true, true ]

BaCl6Tl2V

A6B2CD

[ "Ba", "Cl", "Tl", "V" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 56, 81, 81, 23, 17, 17, 17, 17, 17, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004963308" ]

null

data/MD/9060/MD_2390474749493529504159060.json

null

{"alex_mp_file_key": "418480", "alex_mp_id": "alex<agm004963308>", "alex_mp_split": "train", "chemical_system": "Ba-Cl-Tl-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0095261967853227, "hhi_score": 4279.221777601099, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.400341033935547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "2390474749493529504159060509137234898407828075919863675711025942387168482082096884674419463146573515928498140607692720555259125114274213517908484172993653", "id": "MD_2390474749493529504159060"}

PO_1000069182563782695390901

10000691825637826953909016319637811946425374013121576479611847420309740913703266372064093044220641790527872129857054144712192812905227521562300682853568587

2025-07-10T09:29:30

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.083133

CO_1208024867276154202726123

12080248672761542027261235632567287527789387153729799232011558245098966787491012658239757334901756129072814246952527697458403623366976588502003995068339036

8580547871161911326342898941120139548880677263340326845360869228330530459314331814230751431331765505135919911972828172284980428821035694169234087854237830

[ [ 4.39770183, 0, 2.692815734856979e-16 ], [ -2.198850913344993, 5.153401784126451, -0.7866730611843892 ], [ 0, 0, 7.14820663 ] ]

[ [ 2.1988509154227556, 1.316386497757796, 2.3528435295544887 ], [ 1.2322514188059065e-9, 3.837015286368655, 4.008690039261122 ], [ -2.0948091361323175e-8, 3.239679280634756, 0.494594033070184 ], [ 0, 0, 0 ], [ 2.1988509376030985, 1.9137225034916945, 5.866939535745426 ], [ 2.765761778312776e-10, 0.8612099146100063, 4.508513452894531 ], [ 2.1988509163784307, 4.2921918695164445, 1.8530201159210802 ] ]

[ true, true, true ]

Dy2Mg3Zn2

A3B2C2

[ "Dy", "Mg", "Zn" ]

[ 0.2857142857142857, 0.42857142857142855, 0.2857142857142857 ]

[ 66, 66, 12, 12, 12, 30, 30 ]

7

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003307390" ]

null

data/MD/1975/MD_3135354118032397850841975.json

null

{"alex_mp_file_key": "177899", "alex_mp_id": "alex<agm003307390>", "alex_mp_split": "train", "chemical_system": "Dy-Mg-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 5.5791118256896735e-05, "hhi_score": 2444.545167409638, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.43183898925781, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3135354118032397850841975225007968913376629018356991200585360807029567682114145619774013014474944318809785288577001496639104431841713187046583160439205117", "id": "MD_3135354118032397850841975"}

PO_1000002582312814983157956

1000002582312814983157956988707306712644020192779949174412746400961885806607450286367581428187435962102688481448837011439462062307137430585907809167434404

2025-07-10T09:31:39

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.025442

CO_2675802844485249534007081

2675802844485249534007081894515372433019003179188753736701294743537625151297911787160899318071863690462286014439303971395291893559029484039566846455301475

10893945673789645267648653880789204933000903552815037094560710825262912476827153252644442483346456995936055307779094900363327566227256706120352364782352659

[ [ -2.5927157500000004, -4.490715408584047, -6.350322088672859e-16 ], [ -2.5927157499999995, 4.490715408584047, 3.1751610443364293e-16 ], [ 0, 0, -8.52606267 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -4.263031335 ], [ -2.5927157499999995, 1.4969051361946817, -2.7516720511995887 ], [ -2.59271575, -1.4969051361946824, -5.774390618800411 ], [ -2.5927157499999995, 1.4969051361946817, -6.321578315090712 ], [ -2.59271575, -1.4969051361946824, -2.2044843549092876 ] ]

[ true, true, true ]

BaCd2LaPb2

A2B2CD

[ "Ba", "Cd", "La", "Pb" ]

[ 0.16666666666666666, 0.3333333333333333, 0.16666666666666666, 0.3333333333333333 ]

[ 56, 57, 48, 48, 82, 82 ]

6

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004752986" ]

null

data/MD/3361/MD_2974650574455176202673361.json

null

{"alex_mp_file_key": "532553", "alex_mp_id": "alex<agm004752986>", "alex_mp_split": "train", "chemical_system": "Ba-Cd-La-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": -4.329093092930538e-06, "hhi_score": 1949.4663202638576, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 39.65942001342773, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "297465057445517620267336158070965541775029608813545714543217545911119450821018182049170466951034538613290997555032619794557209722089846001446910074863013", "id": "MD_2974650574455176202673361"}

PO_1000047648890835894621621

10000476488908358946216215928568266820893004400586623845249066391848939188636104460271038823792204388952786222265810549196340293239685226595214165954029744

2025-07-10T09:35:35

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.034277

CO_2561528178386259225875054

2561528178386259225875054230397275951953775080659420310948945074930130499859964096472950769747533118898381225343895363226588693786355096227602025159769999

2780330532430220002559097117026811792999028664280762202733608655446494484506599269153490603211742476396314537238311180772147844642047881925747467131092385

[ [ 4.50173068, 0, 2.756515033942719e-16 ], [ -2.756515033942719e-16, 4.50173068, 2.756515033942719e-16 ], [ 0, 0, 10.7532021 ] ]

[ [ 2.25086534, 0, 2.7083970768726693 ], [ -1.3782575169713594e-16, 2.25086534, 8.044805023127331 ], [ 2.25086534, 2.25086534, 5.37660105 ], [ 2.25086534, 2.25086534, 2.756515033942719e-16 ], [ 0, 0, 0 ], [ 2.25086534, 0, 6.717654175231157 ], [ -1.3782575169713594e-16, 2.25086534, 4.035547924768842 ], [ 0, 0, 5.37660105 ], [ 2.25086534, 0, 9.313967615718939 ], [ -1.3782575169713594e-16, 2.25086534, 1.439234484281061 ] ]

[ true, true, true ]

Ir3NiPr2Sn4

A4B3C2D

[ "Ir", "Ni", "Pr", "Sn" ]

[ 0.3, 0.1, 0.2, 0.4 ]

[ 59, 59, 28, 50, 50, 50, 50, 77, 77, 77 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004526152" ]

null

data/MD/1574/MD_2246540649907679304831574.json

null

{"alex_mp_file_key": "407990", "alex_mp_id": "alex<agm004526152>", "alex_mp_split": "train", "chemical_system": "Ir-Ni-Pr-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004595312986438, "hhi_score": 5006.420353395191, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 119.06378173828124, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "2246540649907679304831574648716077633191303243155802937670020495822785806547164658179097310342435564963517672781483955223805848484406319296892578801144593", "id": "MD_2246540649907679304831574"}

PO_1000026977396887918715548

10000269773968879187155482561362504584095307512009072895711783022914704355209942411594712572900242233892915232748482345900106978200367768853425351737586518

2025-07-10T09:38:17

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.007868

CO_9728576931956656391854033

9728576931956656391854033781038468760210150415885933454775709561336177685475141207874859797198776067579146433032436477310184337106632786283902759033666689

844466222204055957364489160311278428838560315348508294310154226382240777645339551096499019357443012081666161498542679477721026867923047459665418051421620

[ [ 1.069200669926781, -5.304524123440722, 2.405341274874277 ], [ 5.4112074667985555, 0, -2.405341274874277 ], [ -1.069200669926781, 5.304524123440722, 4.884026195125723 ] ]

[ [ 3.2402040683626683, -2.652262061720361, 4.67814108374692e-18 ], [ 1.6201020341813344, -1.3261310308601808, 3.644683735 ], [ 3.791105432617222, 1.3261310308601804, 1.2393424601257228 ], [ 2.598576358441413, -3.5572562603270947, 2.4606695053525063 ], [ -0.16512156377269552, 3.460057751646404, 3.7997840094235333 ], [ 3.504029841570449, 0.6190052362916908, 3.7116345296401176 ], [ 4.884930362162025, -0.5218067806562404, -0.20403565416471 ] ]

[ true, true, true ]

Cd2Se4Sn

A4B2C

[ "Cd", "Se", "Sn" ]

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ 48, 48, 50, 34, 34, 34, 34 ]

7

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002185489" ]

null

data/MD/9408/MD_8806481449825725189439408.json

null

{"alex_mp_file_key": "405045", "alex_mp_id": "alex<agm002185489>", "alex_mp_split": "train", "chemical_system": "Cd-Se-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -1.17137279620462e-05, "hhi_score": 1641.4112215866007, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.21010208129883, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4", "hash": "8806481449825725189439408469564807222068189611785504390311566101063198680382967036339335351212091942343196348526530104863870072353545956438723214725603066", "id": "MD_8806481449825725189439408"}

PO_1000000285569700904086865

10000002855697009040868653734060029808657143682162261849837502276977628124659256885181957857740594499727292879835222918824528004072989822672868120770365205

2025-07-10T09:38:18

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_1258808607285076766842238

12588086072850767668422388672706024904716313325828205644734122342582693833251130167650902746606596446811328756710784982098328072521610327025403285736640487

9879935622483750879216627492998056256551641478833235562741751941345066012779727357930828838403926040256628405250947439807945298245958512730816417161713576

[ [ 5.807369135871351, 0, -0.582468161772079 ], [ -3.861467194016796e-16, 6.3062545, 3.861467194016796e-16 ], [ 0, 0, 7.70537429 ] ]

[ [ 5.801880823595805, 3.5687321240661993, 5.148039805848162 ], [ 2.9091728802112224, 0.4156048740662, 5.5363193864937195 ], [ 2.8981962556601286, 5.8906496259338, 1.586586741734202 ], [ 0.005488312275546412, 2.7375223759338, 1.974866322379759 ], [ 2.9036845679356755, 3.15312725, -0.29123408088603936 ], [ 0, 0, 3.852687145 ], [ 5.00834082412038, 0.348375471405325, 1.5153384577068711 ], [ 5.228467409004843, 1.8173831511558447, 3.7528618037477925 ], [ 4.603221714960254, 2.3789227632952596, 6.848554258080053 ], [ 4.1078319888467725, 5.53205001329526, 3.8358049342618283 ], [ 3.482586294802183, 4.9705104011558445, 6.93149738859409 ], [ 3.7027128796866466, 3.5015027214053247, 1.4636464446350106 ], [ 0.799028311750971, 5.957879028594675, 5.607567670521051 ], [ 0.5789017268665082, 4.488871348844155, 3.3700443244801295 ], [ 1.2041474209110972, 3.92733173670474, 0.2743518701478679 ], [ 1.6995371470245781, 0.77420448670474, 3.287101193966093 ], [ 2.324782841069167, 1.335744098844155, 0.19140873963383176 ], [ 2.1046562561847044, 2.804751778594675, 5.659259683592911 ] ]

[ true, true, true ]

Bi4O12Te2

Bi2O6Te

A6B2C

[ "Bi", "O", "Te" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

[ 83, 83, 83, 83, 52, 52, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

18

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003487457" ]

null

data/MD/7286/MD_9151773462339654454367286.json

null

{"alex_mp_file_key": "153414", "alex_mp_id": "alex<agm003487457>", "alex_mp_split": "train", "chemical_system": "Bi-O-Te", "dft_bulk_modulus": NaN, "dft_mag_density": -7.482955432504202e-05, "hhi_score": 4958.253137834008, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 74.88977813720703, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "9151773462339654454367286439801108889884614657127393525805304843502683484191053219625059861600845835676325906617015510455435144970082860559341693788942510", "id": "MD_9151773462339654454367286"}

PO_1000048001814327297521127

10000480018143272975211274558148671268896569925181216741026782165454480232379973049839603408297569765527076795414388713530246998221309251954177997579736057

2025-07-10T09:38:18

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.075904

CO_1299434814563189901540827

12994348145631899015408275060216491215508087391587172602728607852465047036500003712208898207250116614502475455618639432080664906316743773217621720030067441

7218763783194975260754307412945183689065813186004859564396466814675864240828055237299869854914821510978714478190291507494702858089601724504049484593401217

[ [ 5.150411556662087, 0, 1.9982720336651967 ], [ 2.5764162212039325, 6.943248146625054, 0.8461079563613001 ], [ 0, 0, 7.54667746 ] ]

[ [ 3.317626127741018, 1.409861807872802, 6.61567662491237 ], [ 4.409201650125001, 5.533386338752251, 3.7753808251141265 ], [ 0, 0, 0 ], [ 1.2882081106019663, 3.471624073312527, 4.19639270818065 ], [ 3.2422651185083695, 1.7510473977669585, 3.0395960280546492 ], [ 2.3560214414211966, 4.090886473749091, 1.4659885774489263 ], [ 7.067482736743418, 5.200397600457594, 8.34294034194881 ], [ 0.659345041122602, 1.7428505461674602, 2.048117108077687 ], [ 5.370806336444823, 2.852361672875963, 8.92506887257757 ], [ 4.48456265935765, 5.192200748858095, 7.351461421971846 ] ]

[ true, true, true ]

AgAu6Ba2Hg

A6B2CD

[ "Ag", "Au", "Ba", "Hg" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 56, 56, 47, 80, 79, 79, 79, 79, 79, 79 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004931126" ]

null

data/MD/8416/MD_6815476947553072527968416.json

null

{"alex_mp_file_key": "559093", "alex_mp_id": "alex<agm004931126>", "alex_mp_split": "train", "chemical_system": "Ag-Au-Ba-Hg", "dft_bulk_modulus": NaN, "dft_mag_density": -9.930574743277209e-08, "hhi_score": 1465.426411999349, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.432228088378906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "6815476947553072527968416999784170137291427235810947554585528153271958550828708187614394204984340312064764148889704946847093710502391060057400614590361235", "id": "MD_6815476947553072527968416"}

PO_1000072184637542942179469

10000721846375429421794696873412225180807909458827340882402932920736098557979802660299963245889363395862291890691799914948249649919052148440188152671424052

2025-07-10T09:07:34

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.067359

CO_1292009539784645208452116

1292009539784645208452116285300436726820727908819231864453071905007123860141378652092990257549468623277586360133886609498166058657330869192635267172532608

10231881183632481540860178952406512796274561577074369112376685055323987722784112794023061683031601667129198186880288676669234413963277760643137003024481117

[ [ -6.220388497411971, 0, -1.5611837756746219 ], [ -3.110194249034767, -7.440622780577778, -0.7805918875998549 ], [ -6.220388497411971, 0, 11.611681744325379 ] ]

[ [ -5.101690814599962, 0, 7.15433719321288 ], [ -7.339086180223981, 0, 2.896160775437877 ], [ -10.449280429094356, -3.720311390288889, 8.702001647719296 ], [ -8.211885063470339, -3.720311390288889, -0.2126874545057034 ], [ -6.220388497576361, -3.720311390288889, 5.025248984444107 ], [ -3.1101942487059855, 0, -0.7805918878373108 ], [ -9.330582746282346, -3.720311390288889, 4.244657096606796 ], [ 0, 0, 0 ], [ -4.88422702805448, -1.4004226794631645, 0.18461303479264088 ], [ -13.548778471066012, -6.040200101114614, 8.361964411378754 ], [ -7.556549966893224, -1.4004226794631645, 9.8658849339475 ], [ -5.112387083907587, -6.040200101114614, 0.1273497663710705 ], [ -4.446355718227867, -2.3198887108257256, 4.060044061814154 ], [ -11.332775519075044, -5.120734069752053, 5.152598766278944 ], [ -7.994421276801095, -2.3198887108257256, 5.9904539069846745 ], [ -7.328389911409528, -5.120734069752053, 3.33671544263587 ] ]

[ true, true, true ]

As2Cs4Ga2Se8

AsCs2GaSe4

A4B2CD

[ "As", "Cs", "Ga", "Se" ]

[ 0.125, 0.25, 0.125, 0.5 ]

[ 55, 55, 55, 55, 31, 31, 33, 33, 34, 34, 34, 34, 34, 34, 34, 34 ]

16

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004769356" ]

null

data/MD/1598/MD_1320262971527642549721598.json

null

{"alex_mp_file_key": "594355", "alex_mp_id": "alex<agm004769356>", "alex_mp_split": "train", "chemical_system": "As-Cs-Ga-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 5.157415408472419e-05, "hhi_score": 3617.152397412377, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.94837760925293, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fddd", "hash": "13202629715276425497215986764163488716112218268320126005023958303061963906008796916578204751685459051089338507808039744732161975732788332347786530759409032", "id": "MD_1320262971527642549721598"}

PO_1000052064695678938275811

10000520646956789382758110807683354555613783171144402883465861303471399565510763660373215254185354435622994922702912693139211574812364556204507644281798328

2025-07-10T09:15:42

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_6244301961240950844957192

6244301961240950844957192421559873052473831484757331409551429851468320493844075436223949897442079340558263204881022811567123207590355292889936092501168530

6762277141763127169319167337830771048256955319625648040284779620979960685336832095066614411827665176493200346451933450846705081663860461733183597103647163

[ [ 5.53595073, 0, 3.3897921708659767e-16 ], [ -3.2731338165386476e-16, 5.345433179293051, 3.0861872850000007 ], [ 3.2731338165386476e-16, -5.345433179293051, 3.086187284999999 ] ]

[ [ 4.1519630475, 1.7818110597643502, 3.0861872850000003 ], [ 1.3839876825, -1.7818110597643508, 3.086187285 ], [ 0, 0, 0 ], [ 2.767975365, 2.2059457683289156e-49, 1.6948960854329884e-16 ], [ 4.1519630475, -0.73406850695522, 1.271443950282668 ], [ 1.3839876824999997, 3.8772961653826115, 3.086187285000001 ], [ 1.3839876825, 0.734068506955219, 4.900930619717332 ], [ 4.1519630475, -3.8772961653826123, 3.0861872849999994 ], [ 1.3839876825, 0.7340685069552195, 1.271443950282668 ], [ 4.1519630475, -0.7340685069552201, 4.900930619717332 ] ]

[ true, true, true ]

O6Pt2Rb2

O3PtRb

A3BC

[ "O", "Pt", "Rb" ]

[ 0.6, 0.2, 0.2 ]

[ 37, 37, 78, 78, 8, 8, 8, 8, 8, 8 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003718727" ]

null

data/MD/1626/MD_1137555902015188915271626.json

null

{"alex_mp_file_key": "296627", "alex_mp_id": "alex<agm003718727>", "alex_mp_split": "train", "chemical_system": "O-Pt-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 7.495076223246594e-06, "hhi_score": 7037.1946431289, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 38.35609817504883, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "11375559020151889152716266564272657430061532742321664023115233657292478688889705721209770896806009785820391506812852510868413919581816229649157634995197066", "id": "MD_1137555902015188915271626"}

PO_1000003085969402020078605

10000030859694020200786053611996817945898908729547802428304137732760898690780336800317206863432596766318339293490016854109815581843307856845348625229615570

2025-07-10T09:22:11

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.074542

CO_1090638509493219293639624

10906385094932192936396246192679614395499089031976211844657969094618836515731548552167278621368537337050318755340576302377457589327047305893231972109405507

11842965772118561558686362830865028816421193769578548279792472782376735519614273501644591115918539728269854876774599224969702727411747472706300120123877234

[ [ 8.624623353049063, 0, -0.8243613877949668 ], [ -1.2067153659513024, 8.099465238567245, -3.6566738789278763 ], [ 0, 0, 8.96820846 ] ]

[ [ 5.017235900797862, 3.205795798612074, 1.5771122013006391 ], [ 3.315806175590561, 6.688538070030221, -1.8695995643888303 ], [ 4.1021018115072, 1.4109271685370235, 6.356772757665986 ], [ -0.9209034438030655, 6.181097582427568, -0.6664559783381192 ], [ -0.2858119221482368, 1.9183676561396763, 5.977990559410243 ], [ 2.4006720862999, 4.893669439955171, 2.9100609919765175 ], [ 0.9497425672020403, 1.4479328152655133, 0.8381394987623846 ], [ 6.468165419895721, 6.651532423301731, 3.6490336945147717 ], [ 6.57370108621286, 0.7834909165693827, -0.12568265000968484 ], [ 2.233619937261178, 1.300505620041241, 3.375351217151582 ], [ 1.862987533488385, 3.788187765596599, -0.5022744604967043 ], [ 5.184288049836583, 6.798959618526003, 1.1118219761255745 ], [ 5.554920453609376, 4.3112774729706445, 4.989447653773861 ], [ 0.8442069008849012, 7.315974321997861, 4.612855843286841 ] ]

[ true, true, true ]

K6Sn2Te6

K3SnTe3

A3B3C

[ "K", "Sn", "Te" ]

[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]

[ 19, 19, 19, 19, 19, 19, 50, 50, 52, 52, 52, 52, 52, 52 ]

14

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003542878" ]

null

data/MD/3949/MD_1220211774912428076513949.json

null

{"alex_mp_file_key": "154292", "alex_mp_id": "alex<agm003542878>", "alex_mp_split": "train", "chemical_system": "K-Sn-Te", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 4702.902772747921, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 14.011792182922363, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "12202117749124280765139495831709100894367670116129862708897313206256613974613012234954681694063936475668121005762096091230491708578336357021680835422765433", "id": "MD_1220211774912428076513949"}

PO_1000050026531596237967695

10000500265315962379676956832227456558375105847366613102176710491786767218355382354859762047878142622885540414170340551052784721299417244512867767702879938

2025-07-10T09:22:49

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.012794

CO_1051955831373286423853547

10519558313732864238535476277159179809115987094755693734140858073700347499203156997257423358699193475739864204148414261822059551217746505715585987671254768

13197096516361112209481399438299687506002044947290447752821318438912791851216909407951479818047671842172015684211405584184596363571874391756396592371816422

[ [ 4.1410648, 0, 2.535670876190887e-16 ], [ -2.4188292508453814e-16, 3.950247945006617, -1.5857049603158118 ], [ 0, 0, 5.71320627 ] ]

[ [ -2.3762476969476495e-16, 3.880706990133132, 3.954263525309911 ], [ 2.0705324, 1.0479134398281915, 2.6105221428456282 ], [ -1.6588999808585484e-16, 2.7091892650412173, 1.0358230837119946 ], [ 2.0705324, 2.23484945667922, -0.1458341658559746 ] ]

[ true, true, true ]

Nd2NiSi

A2BC

[ "Nd", "Ni", "Si" ]

[ 0.5, 0.25, 0.25 ]

[ 60, 60, 14, 28 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003623772" ]

null

data/MD/3956/MD_2123779082921732915403956.json

null

{"alex_mp_file_key": "19506", "alex_mp_id": "alex<agm003623772>", "alex_mp_split": "train", "chemical_system": "Nd-Ni-Si", "dft_bulk_modulus": NaN, "dft_mag_density": -2.172099682759898e-07, "hhi_score": 2692.5816540883734, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 81.6768798828125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "2123779082921732915403956841992142250279450448735080797000364706989521588314270478025437490867346986003750565854248159821461664294886222614159804448295478", "id": "MD_2123779082921732915403956"}

PO_1000099947614209455415966

1000099947614209455415966973491598777343858858988296022423482349902212322825577218481652966587448623565914253477629619162209270498510976056431824538216338

2025-07-10T09:22:51

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.086968

CO_1027774691229651243920943

10277746912296512439209430699735581960770681956391597041771067084839672596050939145641905006802879900686278270231186375847512614806122375410560750350400257

11041494521088354338340430716274345480796175407852047725860826010822570183205904954310048876890183779783785984026638783622456981543513678342425573915712516

[ [ 3.3859089418675437, 0, -0.99361671530033 ], [ 0.460924933665431, -5.131138441608347, 1.5706759260342826 ], [ -3.3859089418675437, 0, -5.27220659469967 ] ]

[ [ 0.9377379850879393, -0.8864017541527741, -3.0703301980065913 ], [ 1.931338010330588, -3.0339005411020277, 0.3155219353939018 ], [ 0.059160611976496844, -0.42184931207162674, -6.064223999027812 ], [ -0.5438947021040164, -3.3545560550860913, -1.8534087115779387 ] ]

[ true, true, true ]

LiPb2Y

A2BC

[ "Li", "Pb", "Y" ]

[ 0.25, 0.5, 0.25 ]

[ 3, 39, 82, 82 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003182403" ]

null

data/MD/7190/MD_1141754683251920959427190.json

null

{"alex_mp_file_key": "323025", "alex_mp_id": "alex<agm003182403>", "alex_mp_split": "train", "chemical_system": "Li-Pb-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0005323475777771, "hhi_score": 1972.040415340144, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.9217643737793, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cm", "hash": "11417546832519209594271900784496139506999822439168628308463930875886875129711558482818233273633212406452880324302665135131444526178752125347427050378133781", "id": "MD_1141754683251920959427190"}

PO_1000036253608804043093765

10000362536088040430937657126962933403166355064271193165218496987432205902425295414525842503222173510556395389695493159011231549607792462688294659646769283

2025-07-10T08:45:34

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.006509

CO_5337695990057363055319094

533769599005736305531909442397677234743001887221529748998952488120338990518725912286418479702888821930463974545497300140295837804023691281484222679646251

4507597170903546056017609805320762336990193001655056547009092572496697733973504354440050387029797121833528550439783850737987555383012126128229034486133500

[ [ 4.34185722, 0, 2.6586207734139125e-16 ], [ -2.6586207734139125e-16, 4.34185722, 2.6586207734139125e-16 ], [ 0, 0, 7.55923012 ] ]

[ [ 2.17092861, 2.17092861, 3.7796150600000002 ], [ 2.17092861, 2.17092861, 2.6586207734139125e-16 ], [ 0, 0, 6.126831982522705 ], [ 0, 0, 1.4323981374772938 ] ]

[ true, true, true ]

EuKSb2

A2BC

[ "Eu", "K", "Sb" ]

[ 0.25, 0.25, 0.5 ]

[ 19, 63, 51, 51 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001150458" ]

null

data/MD/9730/MD_7510635216085125384969730.json

null

{"alex_mp_file_key": "577288", "alex_mp_id": "alex<agm001150458>", "alex_mp_split": "train", "chemical_system": "Eu-K-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0473279343556296, "hhi_score": 3636.973157903578, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 19.42535400390625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "7510635216085125384969730514803763290158832452961664879727268686967627079047493504806395063083977896768616304340471478372417737691083651626348218540092429", "id": "MD_7510635216085125384969730"}

PO_1000019746825327260177336

10000197468253272601773366167469690699033850864135332598703708939174391542465596337656121849123610508097065917709071523888735044064778487236196545415848625

2025-07-10T08:48:43

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.011404

CO_1910493502427131131720850

1910493502427131131720850268577457364384103099504091709983358043254160316338215258097944519695748139424964474237609185764791652513634513465366240669657651

5526132677569637220781746829034777951436605359045471853544851962716160097566459610663930121170341162328034973740390157333095795227602803494288055498252707

[ [ -2.094453868612492, -4.102483660635652, -1.386415662995779 ], [ -4.606203338274195, 0, -1.386415662995779 ], [ 0, 0, -8.34499285 ] ]

[ [ -2.519883389580134, -1.5428009691101492, -8.317968771917142 ], [ -5.857207223503209, -3.5860806170897406, -5.575094913938149 ], [ -0.8434499833834789, -0.5164030435459117, -5.542729262053409 ], [ -4.1807738173065525, -2.559682691525503, -2.7998554040744157 ], [ -3.3503286034433435, -2.051241830317826, -5.558912087995779 ], [ 0, 0, 0 ], [ -5.035981644910671, -3.083284486225242, -8.303520525079511 ], [ -1.664675561976016, -1.01919917441041, -2.8143036509120476 ] ]

[ true, true, true ]

AgAu2Sc4Zn

A4B2CD

[ "Ag", "Au", "Sc", "Zn" ]

[ 0.125, 0.25, 0.5, 0.125 ]

[ 21, 21, 21, 21, 30, 47, 79, 79 ]

8

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004798820" ]

null

data/MD/0460/MD_1011832378982228973540460.json

null

{"alex_mp_file_key": "415419", "alex_mp_id": "alex<agm004798820>", "alex_mp_split": "train", "chemical_system": "Ag-Au-Sc-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -3.42434746460606e-07, "hhi_score": 1979.0694422301688, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 89.13611602783203, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "10118323789822289735404605995143991872001135202250480025327108971295915963983259613319008434961672418073264262871035305298469498212841446529974311952748388", "id": "MD_1011832378982228973540460"}

PO_1000098861878516434736879

10000988618785164347368790884132965169083206181698975939428922854292130849194790933494037082020224201625906371683518956546563249644365543690306384665788811

2025-07-10T08:48:43

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_2577198504060630375507550

257719850406063037550755088914486153371384570256194885122733584767913925911002503076159198946901394707071444067847321865818837824254469860298765506932158

9854044301100980476240251012092214679633848016341760034544704838795971327077889190047333983873937035986847751237094522854974440483200758806464646006437703

[ [ 4.10551487, 0, 2.513902822198681e-16 ], [ -4.134557349724117e-16, 6.752244569785765, 3.8984102200000015 ], [ 4.134557349724117e-16, -6.752244569785765, 3.898410219999999 ] ]

[ [ 1.6774654138002804e-16, -2.739508917947929, 6.215164228775382 ], [ 2.4570919359238367e-16, -4.012735651837835, 2.316754008775382 ], [ 1.1368345181562701e-32, 2.199984995323675e-16, 3.1633124224492346 ], [ 2.052757435, -2.250748189928589, 3.89841022 ], [ 2.0527574349999997, 2.250748189928588, 3.8984102200000006 ], [ 0, 0, 0 ], [ 2.0527574349999997, -1.7535955922980628, 1.012438887263028 ], [ 2.0527574350000006, -4.9986489774877025, 4.910849107263027 ], [ 2.052757435, -2.1932104307103796e-16, 5.771942665473945 ] ]

[ true, true, true ]

Pb3Pt3Sm3

PbPtSm

ABC

[ "Pb", "Pt", "Sm" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 62, 62, 62, 78, 78, 78, 82, 82, 82 ]

9

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002319894" ]

null

data/MD/0211/MD_2850685116269436012230211.json

null

{"alex_mp_file_key": "269605", "alex_mp_id": "alex<agm002319894>", "alex_mp_split": "train", "chemical_system": "Pb-Pt-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 3.368201409834647e-07, "hhi_score": 4730.604874023784, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 80.32138061523438, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "2850685116269436012230211832989079190603275401072289627259710786867668148873099640651982554315603657460875749648637360036831568666066695754301754240942817", "id": "MD_2850685116269436012230211"}

PO_1000073897934585886906966

10000738979345858869069667087992568087641932417811626250151807927977701145287488223868519247954884332571339780151791474218598863474358925377399400295665177

2025-07-10T08:52:47

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.033137

CO_3083572765164036435978349

3083572765164036435978349193828427818514895340137174223056698388408531286540004046679235433263960850931583241114829993321514755627400078749859515988565276

150953839923580913726900414594932223742534353021081344181894924875026944861756494135066568186014737523700244400734182907596998502520706686693424948151893

[ [ -3.6552914844588114, 0, 0.833002266493448 ], [ -0.22170066070558997, 3.9267003047465097, -0.9728431359345051 ], [ 0.22170066070558997, -3.9267003047465097, -7.463537624065495 ] ]

[ [ -3.217642049433778, 0.5005017365483405, -5.682932038207284 ], [ -0.11085033035279498, 1.9633501523732546, -0.48642156796725255 ], [ -0.437649435025033, -0.5005017365483405, -1.9204464552992688 ], [ -0.9791742383393965, 0.9703233390086329, -4.296707695833715 ], [ -2.676117246119415, -0.9703233390086325, -3.306670797672837 ], [ -1.2936559539777686, -1.4794422193757397, -5.676682649275034 ], [ -2.361635530481043, 1.47944221937574, -1.9266958442315179 ], [ -1.8276457422294057, 4.550180031732647e-18, 0.416501133246724 ] ]

[ true, true, true ]

Au3Cu3Pd2

A3B3C2

[ "Au", "Cu", "Pd" ]

[ 0.375, 0.375, 0.25 ]

[ 29, 29, 29, 46, 46, 79, 79, 79 ]

8

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003327020" ]

null

data/MD/8844/MD_9939166147399313020358844.json

null

{"alex_mp_file_key": "135195", "alex_mp_id": "alex<agm003327020>", "alex_mp_split": "train", "chemical_system": "Au-Cu-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0002875925952162, "hhi_score": 2594.161844981909, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 145.42054748535156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "9939166147399313020358844129138480837654522895200155415706815505160584751461962222561242203750910155422704106530003327187448519598689011278184076939081516", "id": "MD_9939166147399313020358844"}

PO_1000044679577665437840746

10000446795776654378407463003978119443135881676615100627675989195569252108885216702218294790444636302691278438424998887719558497270363086611134900773073628

2025-07-10T08:52:48

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.064185

CO_7266539882247965246876077

7266539882247965246876077390395203748159706244014807775712453325726568772935987870586978186107399094036558984199578182898280111907351602481774743854406987

551851969333230511837918086235574593252343742709684668036340334693652790918916158884242911474571619871811776203848412022728130180227664231349959416978195

[ [ 1.4612517594402916, 4.133044112484015, 2.5309622900000006 ], [ 1.4612517594402916, 4.133044112484015, -2.5309622899999997 ], [ -2.922503518880583, 4.133044112484015, 0 ] ]

[ [ 5.465076745459577e-16, 3.099783084363011, -5.894865595656992e-17 ], [ 6.661338147750939e-16, 9.299349253089034, 8.881784197001252e-16 ], [ 7.68552279470989e-16, 6.199566168726022, 1.1102230246251565e-15 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AuLiSmTl

ABCD

[ "Au", "Li", "Sm", "Tl" ]

[ 0.25, 0.25, 0.25, 0.25 ]

[ 3, 62, 81, 79 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001373102" ]

null

data/MD/6949/MD_1018434968583883798806949.json

null

{"alex_mp_file_key": "530496", "alex_mp_id": "alex<agm001373102>", "alex_mp_split": "train", "chemical_system": "Au-Li-Sm-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -1.7140383289472618e-05, "hhi_score": 3617.153988531609, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.06857681274414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "10184349685838837988069495327340235610014117270410312075711615186992137486574153258350569963529520732422547385901624774355980599306205692737068369752964447", "id": "MD_1018434968583883798806949"}

PO_1000096227898796099372534

10000962278987960993725342673938371197918771252735197909130705875683797837122468387419121936591480991505490735985093314364739881056863073706779504452135048

2025-07-10T08:52:49

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.076744

CO_9304462702009323157310016

9304462702009323157310016591921248501471371532706931163849468905371691911802036401498529765089958182980742434592591991163001451804476204242620994295627471

2003836422601984194308562608331332143577123608390886705648828036743305002488798412363053527291649106971752317809613831450044750841490255929315670331275275

[ [ 3.7629886, 0, 2.3041659721089897e-16 ], [ -2.1778527061145447e-16, 3.5567033819560883, 2.0534636550000007 ], [ 2.1778527061145447e-16, -3.5567033819560883, 2.053463654999999 ] ]

[ [ 3.7629886, 1.1855677939853626, 2.0534636550000003 ], [ 1.8814943, -5.700041533198958e-49, 1.1520829860544949e-16 ], [ 1.8814943000000002, -1.1855677939853633, 2.053463655 ] ]

[ true, true, true ]

LuPPd

ABC

[ "Lu", "P", "Pd" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ 71, 15, 46 ]

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002305656" ]

null

data/MD/3836/MD_1009118622369909303503836.json

null

{"alex_mp_file_key": "114582", "alex_mp_id": "alex<agm002305656>", "alex_mp_split": "train", "chemical_system": "Lu-P-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -5.432224273593133e-05, "hhi_score": 4967.729865507243, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 120.17171478271484, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-6m2", "hash": "10091186223699093035038368262843260499913562510538541662610818123210568747546129151935831214964838893688752003454490278286369250489160677376909762528557599", "id": "MD_1009118622369909303503836"}

PO_1000026496745593705878390

10000264967455937058783901799440150766457406760918794070679253743076045570521178199835957270099410697260048854901561464705811364462869401025581933670672599

2025-07-10T08:56:27

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.052164

CO_1205772572623208163316464

12057725726232081633164644877530969589342675881957538990277993714808430668985848754888753398939836778114754130758670951314677671864803344303769118939944263

9707356945094280465777546698593028036400329369843101070838919227851991258733424177563532603901574931561771605533839998549718482591185018788873560176001149

[ [ 4.13710365, 0, 2.5332453713566663e-16 ], [ -2.0685518246279733, 9.474948572209975, -3.664647274438145 ], [ 0, 0, 11.53388041 ] ]

[ [ 5.514305950851894e-11, 1.4044077657053078, 2.270932297892983 ], [ 2.068551825316884, 8.070540806504667, 5.598300837668872 ], [ 3.1637937903489785e-10, 8.05769144974795, -2.7839419650439634 ], [ 2.0685518250556476, 1.4172571224620247, 10.653175100605818 ], [ 2.0685518457867302, 2.5777024910877846, 4.27693178721653 ], [ -2.0414702831812806e-8, 6.897246081122191, 3.592301348345326 ], [ 2.0828065028131043e-8, 3.630446972038605, 0.10982536718834503 ], [ 2.068551804543962, 5.84450160017137, 7.75940776837351 ], [ 2.0685518459977916, 7.953122790572013, -0.3773018426486426 ], [ -2.0625764940603813e-8, 1.521825781637963, 8.246534978210496 ] ]

[ true, true, true ]

Dy2I6Sm2

DyI3Sm

A3BC

[ "Dy", "I", "Sm" ]

[ 0.2, 0.6, 0.2 ]

[ 62, 62, 66, 66, 53, 53, 53, 53, 53, 53 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003729575" ]

null

data/MD/2219/MD_9442321325640142240192219.json

null

{"alex_mp_file_key": "468718", "alex_mp_id": "alex<agm003729575>", "alex_mp_split": "train", "chemical_system": "Dy-I-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -2.7207692534018905e-06, "hhi_score": 4033.1568766455457, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 4.020920276641846, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9442321325640142240192219181401131631548509558888055900171113045001997618564196112899632606737498412069292488355771862124082416540033064285193598494677989", "id": "MD_9442321325640142240192219"}

PO_1000056335890331105015927

10000563358903311050159272928621859116135319636463100368825531541030506481249183589759877298178042857070618929926632810679582722667916970994768770911181803

2025-07-10T09:00:08

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.058156

CO_1362203255416430048156962

1362203255416430048156962152869210297528193703832051562891811798003506255626872357623435789293275734408699209655563811379058614764140845684795150753616008

3102689769771813981083750006339601641269823223238055615153382366387192924045448023055714410549550786233866825587212491821626141618134643403708225372483124

[ [ -2.9876512088071236, -7.191129882023409, -3.756105681169295 ], [ -7.787066760059059, 0, -3.756105681169295 ], [ 0, 0, -9.95003136 ] ]

[ [ 0, 0, -4.97501568 ], [ -3.8935333800295293, 0, -6.853068520584648 ], [ -9.28089236446262, -3.5955649410117045, -10.609174201753943 ], [ -5.3873589844330905, -3.5955649410117045, -3.7561056811692954 ], [ -9.28089236446262, -3.5955649410117045, -5.6341585217539425 ], [ -3.8935333800295293, 0, -1.878052840584648 ], [ 0, 0, 0 ], [ -7.873781281412331, -5.255022360760597, -13.526362707648659 ], [ -2.90093668745385, -1.9361075212628125, -3.935880014689933 ], [ -2.3918635875788303, -1.596348207726853, -9.779658612724546 ], [ -8.382854381287352, -5.594781674296557, -7.682584109614044 ], [ -6.431460847722809, -1.596348207726853, -11.728165629036251 ], [ -4.343257121143372, -5.594781674296557, -5.734077093302343 ], [ -3.9417292827422754, -5.3267988978068415, -11.72816562903625 ], [ -6.832988686123905, -1.8643309842165683, -5.734077093302342 ] ]

[ true, true, true ]

Cs3ErPr3Se8

A8B3C3D

[ "Cs", "Er", "Pr", "Se" ]

[ 0.2, 0.06666666666666667, 0.2, 0.5333333333333333 ]

[ 55, 55, 55, 59, 59, 59, 68, 34, 34, 34, 34, 34, 34, 34, 34 ]

15

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004691431" ]

null

data/MD/7037/MD_3243993139051647470487037.json

null

{"alex_mp_file_key": "423528", "alex_mp_id": "alex<agm004691431>", "alex_mp_split": "train", "chemical_system": "Cs-Er-Pr-Se", "dft_bulk_modulus": NaN, "dft_mag_density": -5.83491921536911e-06, "hhi_score": 3345.782994087885, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.20037078857422, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "324399313905164747048703726634516208951571435547256821574699057768554851349525804483559846761037819724724698201913413797726187460057477821299731332946993", "id": "MD_3243993139051647470487037"}

PO_1000037083396381067952509

10000370833963810679525096986607514496741384337603624766672559598739200800920707389487350674897914221715325628216717315355916611768492041556914864587676557

2025-07-10T09:00:08

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.074414

CO_7237019682769140549416084

7237019682769140549416084442441465772698894252113871961186102743738400515369018132466893909763991446788973011257803382317979091362998107436232348552208016

4573199077863561866561018104468860442206097907427060245249754915497510047193851117038761743197245148636677179939015556843961575570001641888768951435265466

[ [ 4.1446782628204195, 0, 0.889027687606693 ], [ 1.9780496794866373, 5.536600766078972, 0.8840945775012605 ], [ 0, 0, 10.10583157 ] ]

[ [ 2.73943446528236, 4.21668450030104, 7.440323668272783 ], [ 1.8032318470660302, 3.9010039129574845, 1.6991013432509663 ], [ 3.3832934770246967, 1.3199162657779322, 4.43863016683517 ], [ 4.319496095241027, 1.6355968531214877, 10.179852491856986 ], [ 3.446340764664053, 4.53082414091938, 4.1447016020094996 ], [ 2.6763871776430035, 1.0057766251595919, 7.734252233098453 ], [ 5.3014340365165005, 3.760582817249937, 5.602023162603893 ], [ 1.8134644296842672, 0.8068106270954026, 1.6513967844949662 ], [ 0.8212939057905562, 1.7760179488290353, 6.276930672504061 ], [ 4.309263512622789, 4.729790138983569, 10.227557050612987 ] ]

[ true, true, true ]

Ge4Nd4Si2

Ge2Nd2Si

A2B2C

[ "Ge", "Nd", "Si" ]

[ 0.4, 0.4, 0.2 ]

[ 60, 60, 60, 60, 14, 14, 32, 32, 32, 32 ]

10

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003402721" ]

null

data/MD/3186/MD_3884446756878845334483186.json

null

{"alex_mp_file_key": "27017", "alex_mp_id": "alex<agm003402721>", "alex_mp_split": "train", "chemical_system": "Ge-Nd-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001020793832844, "hhi_score": 2594.82342191558, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 82.24998474121094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3884446756878845334483186124193800587641940795152529727381230019310775881714310067218733300502589740521069253806656407280321466419648414388255402934648886", "id": "MD_3884446756878845334483186"}

PO_1000012685032076011085254

10000126850320760110852549730703313685838433649427711224044725031053519470389496847627802286877196092387421588346642795500867799617050354391204532254813172

2025-07-10T09:03:49

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.092953

CO_7281149671771412779302526

7281149671771412779302526231890888779329132759457603043412731369522278490484136301371059227299660966319508229800120770163246165039795181036928540647582997

1938110227884208106857434303285251263075348030795409527343067858328868732064542260840938331825155024718911638267533716492663264012779732878635495344606214

[ [ -3.517717745000001, -6.09286586102662, -8.615923553436191e-16 ], [ -3.5177177449999992, 6.09286586102662, 4.3079617767180953e-16 ], [ 0, 0, -7.52006594 ] ]

[ [ -3.5177177450000006, 2.0309552870088727, -7.52006594 ], [ 0, 0, -3.76003297 ], [ -3.517717745000001, -2.030955287008874, -3.7600329700000006 ], [ -2.6194679911565895, -4.359350413928457, -2.3455176659657884 ], [ -5.085042162861368, -0.08885067870622668, -5.174548274034213 ], [ -1.0521435381180435, -1.6446648293205959, -5.174548274034213 ], [ -4.415967428489057, -4.359350413928456, -5.174548274034213 ], [ -1.9503932567842777, -0.08885067870622766, -2.345517665965789 ], [ -5.9832918815276015, -1.6446648293205952, -2.3455176659657884 ] ]

[ true, true, true ]

Cl6CsGaSn

A6BCD

[ "Cl", "Cs", "Ga", "Sn" ]

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

[ 55, 31, 50, 17, 17, 17, 17, 17, 17 ]

9

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005097786" ]

null

data/MD/9813/MD_4548855748603834518679813.json

null

{"alex_mp_file_key": "350514", "alex_mp_id": "alex<agm005097786>", "alex_mp_split": "train", "chemical_system": "Cl-Cs-Ga-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 3.637854019875771e-05, "hhi_score": 2694.320808747447, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 9.899240493774414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P312", "hash": "4548855748603834518679813541734044402574772006238303038769686337444243646824065171595022664987255217836453674660605899182169782636115100516430735266744587", "id": "MD_4548855748603834518679813"}

PO_1000000389554492158964241

10000003895544921589642413818880089928553009018066682866301923960419309137538944266917230241143689324812212126256447343257851383962133302000484913884609041

2025-07-10T11:10:41

DS_uluw9723f2n4_0

1

VASP

PBE

null

0

CO_1249818366448319902250893

12498183664483199022508930796303482886505450705574207319730423124336839040442160872511556016027121435242886921089856761798384678554035509974974679352479496

3709966682553399001540975670262861056362196562576379967365541942231668885907524091892696488944530744477577041685355280634643622703458877926842308285396600

[ [ 4.36018475, 0, 2.669843148889301e-16 ], [ -2.1800923746766987, 6.970081274306143, -1.1259953936186151 ], [ 0, 0, 10.52590408 ] ]

[ [ 2.281502076146518e-10, 4.9187092661789515, 2.7388052987678266 ], [ 2.1800923750951515, 2.0513720081271916, 6.661103387613559 ], [ 2.1800923751176766, 2.5370012687844334, 0.23740933172176512 ], [ 2.0562465919269725e-10, 4.43308000552171, 9.162499354659621 ], [ -2.1764517384901653e-8, 0.7848885152557592, 1.5751438190102656 ], [ 2.1800923970878183, 6.185192759050383, 7.82476486737112 ], [ 2.4369785575161053e-10, 5.253900335258708, 6.505216870929852 ], [ 2.1800923750796035, 1.7161809390474347, 2.8946918154515333 ], [ -2.171788403986713e-8, 1.7902591719331986, 9.604154222158275 ], [ 2.1800923970411854, 5.1798221023729445, -0.20424553577688984 ] ]

[ true, true, true ]

As4Cs2Li2Sn2

As2CsLiSn

A2BCD

[ "As", "Cs", "Li", "Sn" ]

[ 0.4, 0.2, 0.2, 0.2 ]

[ 55, 55, 3, 3, 50, 50, 33, 33, 33, 33 ]

10

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004992514" ]

null

data/MD/7102/MD_2300654012319610662107102.json

null

{"alex_mp_file_key": "553642", "alex_mp_id": "alex<agm004992514>", "alex_mp_split": "train", "chemical_system": "As-Cs-Li-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 3.1260639479890075e-10, "hhi_score": 3956.648111432927, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 31.15818977355957, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "230065401231961066210710212193943096659529755956507541699749721274777538278394576646782917381821704557912820793358954082870773254621877494653055873454692", "id": "MD_2300654012319610662107102"}

PO_1000094487530140107926231

10000944875301401079262312378849235393471505237172195009014785353508803645974839731473616341990584339380473313048330738178757134598388962345691139694852114

2025-07-10T11:10:42

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.04904

CO_7675660271796925454173058

7675660271796925454173058683112646366973030128084806096376273620146946458705449519547968512804449281701571068875326619332926823862800973120266169689349594

11442107677144840332217939022064853623768174731876818679908330935890399007884575829036569393763321244682773721549088168859756333701545313317497574167147130

[ [ -2.594009423184201, -6.4690966946769, -3.524010329136532 ], [ -6.969798916227643, 0, -3.524010329136532 ], [ 0, 0, -8.65445048 ] ]

[ [ -4.781904169705921, -3.23454834733845, -3.524010329136532 ], [ -1.2970047115921004, -3.23454834733845, -1.762005164568266 ], [ -3.4848994581138215, 0, -1.7620051645682662 ], [ 0, 0, -4.32722524 ], [ -3.4848994581138215, 0, -6.089230404568266 ], [ -1.2970047115921004, -3.23454834733845, -6.089230404568266 ], [ 0, 0, 0 ], [ -6.983430397770072, -4.723692163251656, -12.15150033374849 ], [ -2.5803779416417716, -1.745404531425244, -3.5509708045245723 ], [ -2.216794465525688, -1.4994714700223903, -8.621251935608024 ], [ -7.347013873886156, -4.96962522465451, -7.0812192026650385 ], [ -5.682398453527868, -1.4994714700223903, -10.373501089020694 ], [ -3.8814098858839756, -4.96962522465451, -5.328970049252367 ], [ -3.5066178176702683, -4.71611051130743, -10.373501089020696 ], [ -6.0571905217415765, -1.7529861833694704, -5.3289700492523675 ] ]

[ true, true, true ]

CdCl8Li3Tl3

A8B3C3D

[ "Cd", "Cl", "Li", "Tl" ]

[ 0.06666666666666667, 0.5333333333333333, 0.2, 0.2 ]

[ 3, 3, 3, 81, 81, 81, 48, 17, 17, 17, 17, 17, 17, 17, 17 ]

15

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004687150" ]

null

data/MD/9811/MD_6612269330950583658269811.json

null

{"alex_mp_file_key": "321197", "alex_mp_id": "alex<agm004687150>", "alex_mp_split": "train", "chemical_system": "Cd-Cl-Li-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 2.882491650657061e-05, "hhi_score": 4509.189929514132, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 24.79222297668457, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "6612269330950583658269811048165136788545289486017145999467729714113509079059978758531123264469710630193573313188570139375102933413897376641075316615523343", "id": "MD_6612269330950583658269811"}

PO_1000082601303566256487861

10000826013035662564878616353591620994933287479555498841070823211627149258444366512541772672918984966996453480634803939707072040462141249085186617376204734

2025-07-10T11:10:43

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.05284

CO_1254784369285342805281989

12547843692853428052819890081913554020076412797152984372597792196540087599721160800267131774065071143969972200435483487722988396484912971492104646070556174

10287954187236449045445534948711565308276668526231036719150493530817541508894467476776692303215345558504668405772221405166586474975557835192363939144628410

[ [ -2.7206922000000002, -4.7123771221563455, -6.663773988390341e-16 ], [ -2.7206921999999993, 4.7123771221563455, 3.3318869941951703e-16 ], [ 0, 0, -9.75604185 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -4.878020925 ], [ -2.7206922000000002, -1.5707923740521155, -2.4390104625000006 ], [ -2.7206922, 1.5707923740521155, -7.317031387500001 ], [ -2.7206922, 1.5707923740521155, -2.4390104625 ], [ -2.7206922000000002, -1.5707923740521155, -7.317031387500001 ], [ -4.3966662646396735, 1.577582988024761, -1.3109714406479787 ], [ -1.8885860118877678, 0.11596095100397154, -1.3109714406479787 ], [ -4.3966662646396735, -1.5775829880247614, -6.18899236564798 ], [ -3.552798388112232, -0.11596095100397154, -8.445070409352022 ], [ -3.5645600765274414, 3.018833183127613, -3.5670494843520215 ], [ -3.552798388112232, 0.11596095100397141, -3.567049484352022 ], [ -3.564560076527442, -3.0188331831276125, -8.445070409352022 ], [ -1.0447181353603257, 1.5775829880247612, -3.5670494843520215 ], [ -1.888586011887768, -0.11596095100397233, -6.18899236564798 ], [ -1.876824323472558, 3.0188331831276125, -1.3109714406479795 ], [ -1.8768243234725581, -3.0188331831276125, -6.18899236564798 ], [ -1.044718135360326, -1.5775829880247614, -8.445070409352022 ] ]

[ true, true, true ]

Ce2In2O12Sb2

CeInO6Sb

A6BCD

[ "Ce", "In", "O", "Sb" ]

[ 0.1111111111111111, 0.1111111111111111, 0.6666666666666666, 0.1111111111111111 ]

[ 58, 58, 49, 49, 51, 51, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

18

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm005081841" ]

null

data/MD/9423/MD_4589902606145048618119423.json

null

{"alex_mp_file_key": "552826", "alex_mp_id": "alex<agm005081841>", "alex_mp_split": "train", "chemical_system": "Ce-In-O-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 3.693591567076141e-07, "hhi_score": 2382.06191621408, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 133.86300659179688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-31c", "hash": "458990260614504861811942361380082425089439595378084799912421387256172590383153621594847057033949117930153277506445333508314702855149310315801104932689032", "id": "MD_4589902606145048618119423"}

PO_1000010679960013871914352

10000106799600138719143523170852336366257221027585429702418171831134808870676091963998168624938098437844911761143573618191983216881944289095519993436645040

2025-07-10T11:13:51

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.059867

CO_1038264201849033435044638

10382642018490334350446381902127243381475465582133758847883367673332250340424044113032253983624557095367226851538369158081765035632368773413296684115712513

2938568454010448187859886681035519970215618166732630243455175603727372244362217994828237160517537825346835814195478074225491821301541839692563179059037823

[ [ 3.92491094, 0, 2.4033148098047145e-16 ], [ -4.723143530891837e-16, 7.713478750249091, -2.3837112470498405 ], [ 0, 0, 8.90935866 ] ]

[ [ 2.943683205, 2.4727908744942284, 6.735813820987247 ], [ 0.9812277349999997, 5.240687875754862, -0.21016640803708714 ], [ 2.9436832049999997, 7.083733452560292, 1.53470417193165 ], [ 0.981227735, 0.6297452976887988, 4.99094324101851 ], [ 2.9436832049999997, 6.1237879367002925, 4.908324210561373 ], [ 0.9812277349999999, 1.5896908135487982, 1.6173232023887876 ], [ 0.981227735, 0.8162984038463482, 7.465618452006118 ], [ 2.9436832049999997, 6.897180346402743, -0.9399710390559577 ], [ 2.943683205, 1.9118705565154899, 4.254627755086224 ], [ 0.9812277349999997, 5.801608193733601, 2.2710196578639366 ], [ 0.9812277349999998, 4.236245769297875, 6.346817535459919 ], [ 2.943683205, 3.477232980951215, 0.17882987749024118 ] ]

[ true, true, true ]

Cu2Mn2Pb2Se6

CuMnPbSe3

A3BCD

[ "Cu", "Mn", "Pb", "Se" ]

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ 25, 25, 29, 29, 82, 82, 34, 34, 34, 34, 34, 34 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002289819" ]

null

data/MD/9709/MD_5779885899328730189859709.json

null

{"alex_mp_file_key": "601820", "alex_mp_id": "alex<agm002289819>", "alex_mp_split": "train", "chemical_system": "Cu-Mn-Pb-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0296547055464307, "hhi_score": 1808.2198641045395, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.72035217285156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "5779885899328730189859709317230917622362787474911455887378468073760971432790867157531320388241041233930513414396333732456451894110179207637636241087370923", "id": "MD_5779885899328730189859709"}

PO_1000062481053563384315882

10000624810535633843158824157424666064707423819821692070295815558740506792187240060466551050112746467531338899712099753343994852058196531698551159293803977

2025-07-10T11:13:52

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.016745

CO_1394327493163344637814238

1394327493163344637814238190952268493670717677090767102417442374122281761739387010303009222092366581582077671038320956636604700052184984342309807553698988

11567553472789428231637595509272673394097892613573042034872268887095274470153393972864986480078831192087550635234510852495044284586649277490304559161722828

[ [ -5.785097731815937, 0, 2.1540813006342536 ], [ -0.8039239408762869, 5.73477023496228, -2.159054333532607 ], [ 0.8039239408762869, -5.73477023496228, -6.686345796467393 ] ]

[ [ -4.759033541066868, -0.41455357970469237, -3.935674637253396 ], [ -1.0260641907490686, 0.41455357970469264, -2.7556441921123516 ], [ -4.337287592881834, 3.4011573445602026, -2.8030147277472106 ], [ -1.447810138934104, -3.401157344560202, -3.8883041016185365 ], [ -1.4462744329539843, 3.0525908811779626e-33, 0.5385203251585633 ], [ -4.338823298861953, -3.6717188195892096e-34, 1.6155609754756903 ], [ -1.8482364033921286, 2.8673851174811404, -0.5410068416077404 ], [ -3.936861328423809, -2.86738511748114, -6.1503119877580055 ], [ -4.71593835938279, -3.579817860330895, -3.8199362774394956 ], [ -2.180809446986519, -1.0301720461432196, -5.8568800482922585 ], [ -3.604288284829418, 1.0301720461432196, -0.834438781073488 ], [ -1.0691593724331474, 3.5798178603308966, -2.871382551926251 ] ]

[ true, true, true ]

Al2Li2Pd4Sr4

AlLiPd2Sr2

A2B2CD

[ "Al", "Li", "Pd", "Sr" ]

[ 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.3333333333333333 ]

[ 38, 38, 38, 38, 3, 3, 13, 13, 46, 46, 46, 46 ]

12

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004756097" ]

null

data/MD/4148/MD_1250086319286390346044148.json

null

{"alex_mp_file_key": "346736", "alex_mp_id": "alex<agm004756097>", "alex_mp_split": "train", "chemical_system": "Al-Li-Pd-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -1.397139112682882e-08, "hhi_score": 5413.6492784595775, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.13770294189453, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Ibam", "hash": "12500863192863903460441484824118465101716961539508781295372256211806941653858622864221160454665428149284505667000279907891388158939187968974853934869883479", "id": "MD_1250086319286390346044148"}

PO_1000078331072149504450398

10000783310721495044503987479029467775438437916588330505766681035004070424706093629749639793987070665010526812031344961257616830075483019727212830000345828

2025-07-10T11:13:52

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.012605

CO_6045779240113567506706287

6045779240113567506706287745940354090866548426649808833222985252285091682507222440706089077177770952909649247078865233594496167478405262396710986428776208

10166006275379383474226673851528266095347565609086825313244021499073483104914586724173032076394982138410111943249091337519076350149573526717052538511807751

[ [ 1.4842753681160519, 4.198164711772077, 2.5708403500000006 ], [ 1.4842753681160519, 4.198164711772077, -2.5708403499999997 ], [ -2.9685507362321033, 4.198164711772077, 0 ] ]

[ [ 4.440892098500626e-16, 6.297247067658116, -1.3637270646071896e-15 ], [ 0, 0, 0 ], [ 5.586030819868411e-16, 3.1486235338290607, -1.2050584696776665e-15 ], [ 4.440892098500626e-16, 9.445870601487174, -2.3777432245353217e-16 ] ]

[ true, true, true ]

Hg2ScY

A2BC

[ "Hg", "Sc", "Y" ]

[ 0.5, 0.25, 0.25 ]

[ 39, 21, 80, 80 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm002735310" ]

null

data/MD/1965/MD_7208520955751005866711965.json

null

{"alex_mp_file_key": "314719", "alex_mp_id": "alex<agm002735310>", "alex_mp_split": "train", "chemical_system": "Hg-Sc-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -1.8102932701798488e-06, "hhi_score": 3134.549362522472, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 61.628326416015625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "7208520955751005866711965659652724125105375152910711211925977586589201571547319648635744496302357958211045681112882993498290834393325264760160641018347853", "id": "MD_7208520955751005866711965"}

PO_1000094154426412773514708

10000941544264127735147088451029273263606827410892936886001891156749085746941041765023075160840613071993097911403656970459026715682999284738253027173859455

2025-07-10T11:13:54

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.095256

CO_8459925630900332755231660

8459925630900332755231660461331627835030882910818482514478593180582811073194286394101986477115112918127865767977394449856012267491092010897286472281859372

6232563240964547893477877088366005962642737364222444204280669547854943812305936031580297621532503306169496291985693903566959779225731558877721095549229918

[ [ 5.93871703575629, 0, 1.0668451978885023 ], [ 0.9610512937708554, 8.268552270657343, 3.801278592801866 ], [ 0, 0, 9.15108164 ] ]

[ [ 5.124902164905989, 2.8708978225842383, 10.647329336472326 ], [ 1.2193627267488447, 0.6182953833193537, 6.4641501527626275 ], [ 1.7748661646211559, 5.397654448073105, 3.3718760942180404 ], [ 5.6804056027783005, 7.6502568873379895, 7.555055277927741 ], [ 4.531094442001154, 3.012102701018026, 5.469424303192517 ], [ 2.3686738875259907, 5.256449569639318, 8.54978112749785 ], [ 2.969358517878145, 0, 0.5334225989442511 ], [ 5.020165854089683, 6.702037255697433, 11.260373835480607 ], [ 1.8796024754374634, 1.5665150149599105, 2.7588315952097613 ] ]

[ true, true, true ]

Bi2HgK4Rb2

A4B2C2D

[ "Bi", "Hg", "K", "Rb" ]

[ 0.2222222222222222, 0.1111111111111111, 0.4444444444444444, 0.2222222222222222 ]

[ 19, 19, 19, 19, 37, 37, 80, 83, 83 ]

9

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004566237" ]

null

data/MD/7962/MD_8205994482395682342457962.json

null

{"alex_mp_file_key": "376041", "alex_mp_id": "alex<agm004566237>", "alex_mp_split": "train", "chemical_system": "Bi-Hg-K-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 9.3243696888201e-08, "hhi_score": 5583.41509849668, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 12.980645179748535, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "8205994482395682342457962492973235012643616223384673171752614216637531724099467519639934189650254950070960526754474791477837145504314158867487060962344695", "id": "MD_8205994482395682342457962"}

PO_1000090892410164026719682

1000090892410164026719682830535759909856408617096818329281247412184152003636909999299212370369820344580098472148112457077196912500902890525042826195886469

2025-07-10T11:13:54

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.022575

CO_1224733975653333861807319

12247339756533338618073190083045979105619567081269346136783922773065904084343879307496483202217067029831387668251185153916945670075593070630515725874216116

1721677817204323069665825051620066098134888731334907798245056100509513362353917622675511360435081833030487482874840305152483951602948492374544043789522241

[ [ -0.15649704805779752, 4.617861397026111, 2.8292478850332635e-16 ], [ 4.62051244, 0, 2.8292478850332635e-16 ], [ 0, 0, -8.977687 ] ]

[ [ -0.07649169315180551, 4.540521454348718, -1.6236506046979984 ], [ 4.579778880095332, 0.03937650413244165, -4.4888435 ], [ -0.07649169315180551, 4.540521454348718, -7.354036395302 ], [ 2.331866302309462, 2.212398923869622, -2.979864891352999 ], [ 2.0706928625688774, 2.4648712600292306, -8.977687 ], [ 2.331866302309462, 2.212398923869622, -5.997822108646999 ], [ 0.7939797527715744, 3.699050132721223, -2.9084025028329994 ], [ 0.7939797527715744, 3.699050132721223, -6.069284497167 ], [ 0.767839956852922, 3.72431907028575, -8.977687 ], [ 3.089849460479088, 3.2348950301219372, -1.4761831180359997 ], [ 3.077067647746082, 3.2187140437867585, -4.4888435 ], [ 3.089849460479088, 3.2348950301219372, -7.501503881963999 ], [ 1.3356297959229524, 1.4202186547939835, -1.4761831180359999 ], [ 1.3513685775290651, 1.4335411849244037, -4.4888435 ], [ 1.3356297959229524, 1.4202186547939835, -7.501503881963999 ], [ 3.6531202485734147, 0.9351631115117577, -2.9344647281939995 ], [ 3.6531202485734147, 0.9351631115117577, -6.043222271805999 ], [ 3.6849876788682483, 0.9043573581321966, -8.977687 ] ]

[ true, true, true ]

FO11V6

A11B6C

[ "F", "O", "V" ]

[ 0.05555555555555555, 0.6111111111111112, 0.3333333333333333 ]

[ 23, 23, 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9 ]

18

3

[ 1, 1, 1 ]

[ "alex_mp_train_mp-800283" ]

null

data/MD/0928/MD_4901732415964064996180928.json

null

{"alex_mp_file_key": "38558", "alex_mp_id": "mp-800283", "alex_mp_split": "train", "chemical_system": "F-O-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0365449781685361, "hhi_score": 2308.4432939005, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 179.98878479003906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "4901732415964064996180928920454886169517752081175226160220624497491168982737783779364886263605377272470645130272594316569880272926234792061073847656062519", "id": "MD_4901732415964064996180928"}

PO_1000024828986033318497881

10000248289860333184978812125517694677300306483831831310941361684468966862066323787966895902553295619578579661063307649123666615760086511453682685396809452

2025-07-10T11:16:55

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.028889

CO_6632333612740283914922925

6632333612740283914922925915859646265809675739827572345548481764769668174720953389686845177857637903251225466841455194758044217090967159711301723256461427

10761147983730163302475096224187923540009257202160573121247441592697536275296461426321905572479932602920317751177952817776806688486683025848980902831528485

[ [ 3.88215013, 0, 2.3771313652569905e-16 ], [ -2.5887813463298416e-16, 4.22780078, 2.5887813463298416e-16 ], [ 0, 0, 4.22780078 ] ]

[ [ -1.2943906731649208e-16, 2.11390039, 1.2943906731649208e-16 ], [ 0, 0, 2.11390039 ], [ 1.941075065, 0, 1.1885656826284952e-16 ], [ 1.9410750649999997, 2.11390039, 2.1139003900000004 ], [ 0, 0, 0 ] ]

[ true, true, true ]

HAlNbTi2

AlHNbTi2

A2BCD

[ "Al", "H", "Nb", "Ti" ]

[ 0.2, 0.2, 0.2, 0.4 ]

[ 22, 22, 41, 13, 1 ]

5

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm001610973" ]

null

data/MD/7208/MD_5167042062218139958067208.json

null

{"alex_mp_file_key": "423067", "alex_mp_id": "alex<agm001610973>", "alex_mp_split": "train", "chemical_system": "Al-H-Nb-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0075322758805877, "hhi_score": 4627.229407279748, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 153.58090209960938, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "5167042062218139958067208552301560294227362662905181432606961985509817976953257311303561623399917952705689607262969520340802858889993644493895336700369499", "id": "MD_5167042062218139958067208"}

PO_1000072466809683745614339

10000724668096837456143392963555272542142231069190130132025102246354718429426736029515275135271811778729884809657548164395444016622672318573220572364714378

2025-07-10T11:23:05

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.095821

CO_1092765172844618749599463

10927651728446187495994636462462276157669483320552896169982114178418814759739973666424878757152051218130016277630232320985286063064552857271060451883962028

13115812589351815930958207373595782514895315878445705496227161642903929349428217688690207351283322388047136964258900343297912021462011143244651089914137951

[ [ -4.719621418286151, 0, 2.0828575979927186 ], [ -1.404182785406967, 5.344051732381704, -3.1817879223150807 ], [ 1.404182785406967, -5.344051732381704, -3.2068202476849197 ] ]

[ [ -0.09518153522710299, -0.15342013668321922, -0.21567524038279776 ], [ -1.4581277065871785, 1.453394601873052, -3.3040236490317167 ], [ -1.4531360644538769, -2.342264527420091, -3.292712847943095 ], [ -3.370895428457584, -1.6297358039605936, -1.2496242444957706 ] ]

[ true, true, true ]

K2MgPb

A2BC

[ "K", "Mg", "Pb" ]

[ 0.5, 0.25, 0.25 ]

[ 19, 19, 12, 82 ]

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm003187953" ]

null

data/MD/1664/MD_1273240115594715835691664.json

null

{"alex_mp_file_key": "255862", "alex_mp_id": "alex<agm003187953>", "alex_mp_split": "train", "chemical_system": "K-Mg-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": -5.684750439721054e-06, "hhi_score": 3061.424351698538, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 13.880459785461426, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imm2", "hash": "12732401155947158356916640497990344607193666663062685750488098191975767727013387418864799617962502472848291974089761641354758636394737776662293754009767251", "id": "MD_1273240115594715835691664"}

PO_1000063457889308817345416

10000634578893088173454167935699366448625672428956291014491725916962884163082651434733369320688706201490694563891106805440501150543762300795689085381291299

2025-07-10T11:23:05

DS_uluw9723f2n4_0

1

VASP

PBE

null

0.015925

CO_1063295413225186757358926

10632954132251867573589266806897487866089207851367608283396213486015100648704463336468646587033317669179311305643927159553530844270180015963594423915137426

1730356194575563758982573547290352262267084623808144893065177409816985989877772185320858290871749295483725603518538067805022910475916759034451956774044957

[ [ -2.4899951250000005, -4.312798067098818, -6.098729119447527e-16 ], [ -2.4899951249999996, 4.312798067098818, 3.0493645597237636e-16 ], [ 0, 0, -7.41170898 ] ]

[ [ -2.4899951250000005, -1.4375993556996063, -5.604956459594131 ], [ -2.489995125, 1.4375993556996063, -1.80675252040587 ], [ 0, 0, -3.70585449 ], [ 0, 0, 0 ], [ -2.4899951250000005, -1.4375993556996063, -1.6591992545098628 ], [ -2.489995125, 1.4375993556996063, -5.752509725490139 ] ]

[ true, true, true ]

CaLi2NdTl2

A2B2CD

[ "Ca", "Li", "Nd", "Tl" ]

[ 0.16666666666666666, 0.3333333333333333, 0.16666666666666666, 0.3333333333333333 ]

[ 3, 3, 20, 60, 81, 81 ]

6

4

3

[ 1, 1, 1 ]

[ "alex_mp_train_agm004745629" ]

null

data/MD/5224/MD_1092925782362681355765224.json

null

{"alex_mp_file_key": "325518", "alex_mp_id": "alex<agm004745629>", "alex_mp_split": "train", "chemical_system": "Ca-Li-Nd-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 3.55558000795168e-07, "hhi_score": 5309.260643796071, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 28.859783172607425, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "10929257823626813557652244329837841580327796185845860853130577754326241241849657168180346505667641535298928830439492835772095635596391062043522610818832884", "id": "MD_1092925782362681355765224"}