property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
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PO_1001621328851131592459914 | 10016213288511315924599140057706227511758510118008710472266794768618943236803362207988723634095267497299740191477554888047856751380567364451040524949019345 | 2025-07-10T11:31:48 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.066422 | CO_8692124095333898385570518 | 8692124095333898385570518168010659689042767406501682964720102132501564240729251051784046536818496136600198123153644524300178608390561218492104401743399983 | 9561947157719657739546692326238356765095372652831937786098608789756067207888297973421361854911369167453128634322198006551784619871563986624469194258025714 | [
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PO_1001617254497055572788119 | 1001617254497055572788119952644650553032617267223926309755118741110353785997762904463694871658933586597237414896314196276732355750971043707673577468314906 | 2025-07-10T09:23:27 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.097565 | CO_1168252665811222190747315 | 11682526658112221907473152077068733234811563192237035991475149359762447581009844912481215664994721850038142456128426714743157051519691720280303961938367774 | 5584764795091513082838401115823725681388048563993077076598974071670588564054653587876776268468523281002654196549335764134367256761093280121376884063451211 | [
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PO_1001627127679662128534311 | 10016271276796621285343110789375233015432742977484377291631437056447710257057275529954585854270602616170342068118274879984913723472178297164853517539037402 | 2025-07-10T09:23:29 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.014828 | CO_7947297103510011903871448 | 7947297103510011903871448119589509252668876636566772993047524550320590803926265611920416463282366947773731249552326235653210033647562559139069195363006129 | 12682245682486973606341936122193197409350883465396836937815776168185383946126157694798253896201597682519134249578052204702656174362153588216823637447882943 | [
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PO_1001607682392554378181140 | 10016076823925543781811409013331397001321307575050206536459638803096164821496332992308232627391332456913151464444833021370663403495967363758208291803736252 | 2025-07-10T09:29:26 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.058622 | CO_9767926841082347566735425 | 9767926841082347566735425129852914944202891941160772567523131960068219648751259814670423611506627550865269538944098767790250218818067147553121236191149847 | 3971619350225817034429183010287759617897983007624149647047224518159354532320290523960761370315534211133900773792370837339613991248605340063186505213402727 | [
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PO_1001694882104313637482464 | 10016948821043136374824640779497107354841526429514642717656263664556362390255282477917432210873714610034288882725192967758604835310535968668525817965085206 | 2025-07-10T09:07:34 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.039278 | CO_1046475990157349275460906 | 10464759901573492754609062846416549991600569498961612591107940580814906948455837872764423472275607899336526126450140317809042976993945136109168926867445712 | 4878350886581225738004570075562245327624013487609874150754598083529146236301205139562232316286770500461205326559684096056100217292464736265674373986747075 | [
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PO_1001665036150455654606450 | 10016650361504556546064504549901666478452854786672024634440931128831629669324909550168181183138921469713961270688156157458222644285680815111521943373005230 | 2025-07-10T09:19:30 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.007918 | CO_1078850403302420386914047 | 10788504033024203869140478477199472901923346653397738195584359377155727365616219775756395203707901645397988340346995565088735549224921576487282937370243113 | 7580931630966529543071708686259181216747302255123789872476342578015154320442900301929909809952145788130770649800427194158765776294847980661010718060976056 | [
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PO_1001686648523843696387903 | 10016866485238436963879030106894817152126741330679113084237744096144610599469416262763161657037456289721773275671373033808161201840477127328351251547042962 | 2025-07-10T08:48:39 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.018266 | CO_1217905611045107931384804 | 1217905611045107931384804724607642018256719834753056883647423975408445881288157912388984661360699569731535695137122216379912361088475160195487704808149149 | 5639385845763225743133529398519402531470450693451828280294525106474012780224858917275920383159407381255267586168226795293255645347224944625894811725521722 | [
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0.5
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38,
30,
30,
28
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PO_1001696066159729278951914 | 10016960661597292789519148093673942638047115221428351021632503181083784263122396185947346903762725291079830773039582398376693203851245319071041224846867117 | 2025-07-10T08:52:48 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.069658 | CO_7096085422835369666722120 | 7096085422835369666722120119378390477696742129200099660868733342751044471387766447515307876482450372277868098787178968453520749950362406916070715185870365 | 11196522569681630935450405745002682475293090151279624457245949180191230499036084390220841573829574641501715200665879949486041938014935351888067894451330894 | [
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true,
true
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1
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49
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71,
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47
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0.5
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13,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_train_agm005138486"
] | null | data/MD/9687/MD_6627231145466253317259687.json | null | null | null | {"alex_mp_file_key": "363066", "alex_mp_id": "alex<agm005138486>", "alex_mp_split": "train", "chemical_system": "Al-B-Mn-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0698932667748183, "hhi_score": 6514.377506996291, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 206.69412231445312, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "6627231145466253317259687342307182913441940308917541900137650683231251361588643500308529684996488937553445408630682139068844281937250173395557713169413193", "id": "MD_6627231145466253317259687"} |
PO_1001659086204796104123742 | 10016590862047961041237420393327463738420986829272048143607241593590834416756672879428654151211906136336424633442058385186441547579651754315776311686381779 | 2025-07-10T11:10:42 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.089396 | CO_1317189899437135311152940 | 13171898994371353111529401804344776711142088037533883399266341929545881045551546215638840632194212683386032114669191074113851402289857044129325443537107478 | 921402135500188719444603013905443732382262537452810071314986934886621053840503657105638277760585992821198592972188727813724025032763903695082255813029667 | [
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[
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] | [
true,
true,
true
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] | [
0.5,
0.25,
0.25
] | [
63,
63,
67,
12
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_train_agm001152237"
] | null | data/MD/2459/MD_1247688671300881605542459.json | null | null | null | {"alex_mp_file_key": "433744", "alex_mp_id": "alex<agm001152237>", "alex_mp_split": "train", "chemical_system": "Eu-Ho-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 0.1094219191756286, "hhi_score": 2971.861921928825, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.4819564819336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "12476886713008816055424595499400977655241358673935163324813920402566468426725475159722833982822188520940821843616422547030192668153470184977077905840854742", "id": "MD_1247688671300881605542459"} |
PO_1001645093960278547376114 | 10016450939602785473761144416856471144692210674214989737778583882060709611027712620965082727104468920308503319443207549038505011603491316714630952393558089 | 2025-07-10T11:16:56 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.012769 | CO_3378797785874022135779593 | 3378797785874022135779593132267949194824810858630704748018052980427946950267722808639667905481499073826291394474536288982171696130587065216410791507213552 | 4842707355094913076148252762643307617787527922844388551202380251996210161044295697010311060860509293276706637446888885997875070530595144622356017941280077 | [
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[
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[
4.... | [
true,
true,
true
] | Br4Li2Mn | Br4Li2Mn | A4B2C | [
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] | [
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
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3,
3,
25,
35,
35,
35,
35
] | 7 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_train_agm003446348"
] | null | data/MD/8339/MD_4899165028035883910448339.json | null | null | null | {"alex_mp_file_key": "127047", "alex_mp_id": "alex<agm003446348>", "alex_mp_split": "train", "chemical_system": "Br-Li-Mn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0239297190099581, "hhi_score": 6082.193739255068, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.6885986328125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-42m", "hash": "4899165028035883910448339911432241609319264603187580934565753108732202413578254172456586228781823575445070525608096805031598945114570137486446121382527520", "id": "MD_4899165028035883910448339"} |
PO_1001615916407922875835392 | 10016159164079228758353927172397914187772888975605111227198956901992466659268039206417578364569088398072453249948767923959947773550994263118504847886749692 | 2025-07-10T11:20:23 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | 0 | unknown | null | null | null | null | null | 0.018411 | CO_5604132016020074234766141 | 560413201602007423476614173560553391119654527480565120154004688186528884050472829406005385160672765456165554365161892875232110318472516857360036114077120 | 13065570637060211872370952943928313442578729258166698418640047134119129302455259226154126851319923267304858777871040487930138801418845664968378515160945476 | [
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[
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[
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] | [
true,
true,
true
] | CeHg2Li | CeHg2Li | A2BC | [
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] | [
0.25,
0.5,
0.25
] | [
3,
58,
80,
80
] | 4 | 3 | 3 | [
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1,
1
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] | null | data/MD/6319/MD_4260229989471918173746319.json | null | null | null | {"alex_mp_file_key": "83100", "alex_mp_id": "mp-1185334", "alex_mp_split": "train", "chemical_system": "Ce-Hg-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0088191271138915, "hhi_score": 3113.9266412153866, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.353546142578125, "mp_task_id": "mp-1951439", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "4260229989471918173746319717517093852906869948829574101338020859200571275508752045734899145666925808028406739388046719300896499149471603409981479331837918", "id": "MD_4260229989471918173746319"} |
PO_1001603707324288340559854 | 10016037073242883405598549721821465723830675796672230877619369033297171463320261186985891922964404730523788550056985005268701477818815377962338368968540089 | 2025-07-10T11:23:07 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.099561 | CO_7976347769248014304893382 | 7976347769248014304893382227950785877292794256418451871993170024018519913622259953932939736130134244794011139741353635152616588140542094390699370578173565 | 11090862341425595830494646943019167404736116318620542916143406592097659972661466231317692429556105798127271337474490216765987668184610541400452741324921934 | [
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[
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1.... | [
true,
true,
true
] | H2AsCr2 | AsCr2H2 | A2B2C | [
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] | [
0.2,
0.4,
0.4
] | [
24,
24,
33,
1,
1
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_train_agm002924880"
] | null | data/MD/3237/MD_5946773087256442204863237.json | null | null | null | {"alex_mp_file_key": "598220", "alex_mp_id": "alex<agm002924880>", "alex_mp_split": "train", "chemical_system": "As-Cr-H", "dft_bulk_modulus": NaN, "dft_mag_density": -6.227917463714751e-05, "hhi_score": 4058.124191649834, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 169.07366943359375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "5946773087256442204863237068144857352046746538813981703071418869335140168084702565598810641739453917364774559338655778435760935664217044554149663459932662", "id": "MD_5946773087256442204863237"} |
PO_1001606753393384968893994 | 10016067533933849688939942535624157709268260016474803835168989630019740883271020594213607926731251790983339434692456476446609126783305774445915883062188211 | 2025-07-10T11:23:07 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.019874 | CO_2332633174131185751573368 | 2332633174131185751573368737699996874980442768799178642775320413447228928048993879492873390758948810295696242286238040758535750104198700800195759669849211 | 8812602236070307920371655961221632029406316882543046783060012359132570702638101878123833471464954153714143018307746302482279935054343027008847677443762830 | [
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[
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[
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1... | [
true,
true,
true
] | EuF6Tm | EuF6Tm | A6BC | [
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] | [
0.125,
0.75,
0.125
] | [
63,
69,
9,
9,
9,
9,
9,
9
] | 8 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/9544/MD_9459562141199550312899544.json | null | null | null | {"alex_mp_file_key": "439106", "alex_mp_id": "alex<agm002210050>", "alex_mp_split": "train", "chemical_system": "Eu-F-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0353207574849774, "hhi_score": 2680.617522570075, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 64.86853790283203, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "9459562141199550312899544479695686639931535027946830358372664804520355389150610005082584114269642527691897851984654200541439075791688400313141031314140540", "id": "MD_9459562141199550312899544"} |
PO_1001659845767856917993052 | 10016598457678569179930520263587869490026924084357675538852473170726578561815195375710878029785593354225004713630289668494919852966603144810137903461800643 | 2025-07-10T11:26:25 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.002301 | CO_1167228221213792654325038 | 11672282212137926543250389402895817306264491393214239631447884855292715655895455450429353961576958465641756245473535513795807322419768242027465183233822018 | 13258407605485217425734223905175983356566480464456581282435965520047760782981573096875463964595970385559333668763204415611030846552899270781828074953397163 | [
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] | [
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[
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[
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] | [
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true,
true
] | CAlHoY2 | AlCHoY2 | A2BCD | [
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] | [
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0.2,
0.2,
0.4
] | [
39,
39,
67,
13,
6
] | 5 | 4 | 3 | [
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1,
1
] | [
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] | null | data/MD/7626/MD_1338454161380570097547626.json | null | null | null | {"alex_mp_file_key": "312189", "alex_mp_id": "alex<agm005011906>", "alex_mp_split": "train", "chemical_system": "Al-C-Ho-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 2.0391224501757426e-07, "hhi_score": 2636.863938519978, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 74.99952697753906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "1338454161380570097547626068077465415553062042148645521845448440688147095665272617797622913015821878371357617237980559190802863716984637592459622930749307", "id": "MD_1338454161380570097547626"} |
PO_1001622325146628826224857 | 10016223251466288262248578894837583581996595297115298063592458990487273890368795897991962561407647911228030366758006032544847939181859355095083125566444108 | 2025-07-10T11:26:25 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.093817 | CO_7494375297648095132957068 | 7494375297648095132957068483920392982811104837700180824570824250244940322553954947427696863284111178343171975114354811536636079528755620670652000832203487 | 11005578069149557935064428670631870847643401740177146424084107709907614460586836973196226323662485329571926441605398157969047002984557704651462902670213283 | [
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[
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true,
true
] | H6Ba2RbRu | Ba2H6RbRu | A6B2CD | [
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44
] | 10 | 4 | 3 | [
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] | null | data/MD/1506/MD_9247387597475396655001506.json | null | null | null | {"alex_mp_file_key": "555797", "alex_mp_id": "alex<agm004964766>", "alex_mp_split": "train", "chemical_system": "Ba-H-Rb-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": -1.5078372098781103e-06, "hhi_score": 4234.834617614623, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.917606353759766, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "9247387597475396655001506718862009583354452750967404830213416146619838039022230094293489514758328712185298157439668145290384185684294263882362841670823548", "id": "MD_9247387597475396655001506"} |
PO_1001688397014514471883086 | 10016883970145144718830860234057783894568436977270535709889938436531402606859075663991693500692840190194219071494146113995181906546045478317867992868004435 | 2025-07-10T11:30:00 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.090776 | CO_5251679985350141014797744 | 5251679985350141014797744563865266780772875025981807074852127179745901294389086140575620764225196643576527712634309490128438809759894104402002434698205784 | 7638652083385382955318884976728617765363822706186263513282905980357866113104949200507594590264742048357440549744182996026057961209654932159682422187593951 | [
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[
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true,
true
] | CsKLiP | CsKLiP | ABCD | [
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80,
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79
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[
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true,
true
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0.125,
0.25,
0.125
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56,
69,
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79,
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79,
79
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1,
1
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PO_1001841513175898768757151 | 10018415131758987687571510182774809794715100484998278934680458483996177025819165225945845156525816155220311708991099209343363644852235047915884388205991019 | 2025-07-10T09:22:11 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.078064 | CO_4474154510762164881837578 | 4474154510762164881837578552412137232049305862060630776784201328606778207316243869566361537954279957030498355874732525705357592455785982024468330091235112 | 1140926362625000426136239835575409737797281254660088091303908542371261092386587044223561989869880672353872437875029840414884515881732613218279585082035140 | [
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8
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PO_1001857902944952249728709 | 10018579029449522497287090157740823944704758014333887313580088773563674993824684077071054829579644988533277268641761080074711602169906244728749222453882017 | 2025-07-10T09:22:11 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.023806 | CO_3490657909364827002263679 | 3490657909364827002263679686705080891704510966951535092918546419531279089783981629822178489316020398656026842606214091395927985337252207403088787806077335 | 6099369506091530296351705572169104849247936282817630782569018914463561946440012455823619045973415782789179871235825763092505210811528677154031606883447468 | [
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PO_1001813879875693753848582 | 10018138798756937538485820259906117678643879520379818311125789066402171833200058412394818165768057326457387687226768500512186256160953315761489648122109699 | 2025-07-10T09:22:47 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.013888 | CO_3195439488209071925786163 | 3195439488209071925786163221156892575840421438853448730470732694073182534712470650603353239260135498807232375972521647212744628909769981400766585818304691 | 5646263245941427396830722498078011641681058707541086619222077081557518742618463546246163081905350141265049681432632824852637237274012037500410649428062211 | [
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0.125,
0.5,
0.125
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59,
60,
68,
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15,
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15,
15
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true
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60,
66,
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39,
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PO_1001888377175771460351588 | 10018883771757714603515885502311597185144764462559307432184935308835523328288899438850983824488639488983612025802550047408762901927777335513219210690060546 | 2025-07-10T08:45:34 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.000578 | CO_6117561511927790685181575 | 6117561511927790685181575912562408712943995823524471521356407107508268771524889791321127207666407051279366062464026322930052355952036922324526337891948375 | 6491453069417294798501848769261638871836851324019272749607505864979027497353773741259101065883297168318629929540279809089087448132803805479536066694706124 | [
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52
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PO_1001816965653273214241813 | 10018169656532732142418135025571670429461103553472887940782735687023053321827225831650399918083999588038146935438485160211431322576023369206899562936109464 | 2025-07-10T11:10:44 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.006599 | CO_1606094016070871366508119 | 160609401607087136650811914565837453736024783578533801870957203463304460912391974088036783367148553071278106535062305820801657296398184892798757909808986 | 10594564468469780955046867500158516390673648447794607560373895386869934400221332479164210775367618324879369136081994029573237734511697269623143418756168905 | [
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PO_1001891925241759150647718 | 10018919252417591506477180139376223633499680365759479753321112936866675371981915632088737531515388667785162182662337237845558496818777318290791129378828628 | 2025-07-10T11:13:54 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.076555 | CO_8388102918231260741217915 | 8388102918231260741217915559470575847590143413578469199645993574075859736202271755680837361629316624130753080148463366267007338524942790378558275445149244 | 2839133668221981722888686580804767233919093979080665936647877094472556803502565293481399914775007361200698690356493794379319061641729967347885724192398577 | [
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true,
true
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"As",
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"Cs"
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0.25,
0.25,
0.5
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55,
55,
55,
55,
33,
33,
79,
79
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1,
1,
1
] | [
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PO_1001831322761921928053927 | 10018313227619219280539274100742205630919764625079368201652474632258488714857898163845861947098601556301410366625923488957613731041293113647617220881600823 | 2025-07-10T10:20:38 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.073542 | CO_3657022160411915965879887 | 3657022160411915965879887489932970299966459583341110279803376431099265615828536468937758047236935111949947407547869643916797455728430676058224049685884940 | 2581130226742218112497999610985055268328547040427644232138596192257914713063142835163473386015774089988175698610596629885159439386066405607662988956928151 | [
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[
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true,
true
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0.2222222222222222,
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51
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PO_1001804071775886631463811 | 10018040717758866314638113231381321811484173769499272850662026733889344468256253250763664582816203088818061601234567080081383433618012192080337355493313839 | 2025-07-10T10:20:39 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.033239 | CO_1202556182291402232904687 | 12025561822914022329046872375589554261333537792947611613748801009222823625456495857193103773033595901279915504417015916006111781999160418700759394843873295 | 2998140143788842378793585852678497575680137951557006412911651738938956108326893788137332009338270140473928543080765614397862253439713483976994948113652046 | [
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[
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1... | [
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true,
true
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0.4,
0.1
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67,
67,
67,
67,
49,
80,
80,
80,
80,
80
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1,
1
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[
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[
2.2162271149... | [
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true,
true
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81,
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81,
81,
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81,
33,
33
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1,
1
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true,
true
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0.6
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20,
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25,
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[
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true
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41,
41,
41,
41,
41,
28,
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28
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[
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true,
true
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33
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1,
1,
1
] | [
"alex_mp_train_agm003542629"
] | null | data/MD/7603/MD_3005254935288884987677603.json | null | null | null | {"alex_mp_file_key": "68944", "alex_mp_id": "alex<agm003542629>", "alex_mp_split": "train", "chemical_system": "Cs-Ga-O", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 4935.29354337001, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 19.306547164916992, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "3005254935288884987677603335288443630795434537496768842050685294714238897099533875465372951453667303728625117291369864809739508150065588556636032111124679", "id": "MD_3005254935288884987677603"} |
PO_1001852284526237992097830 | 1001852284526237992097830557921723536222112439925242665356152261345722980407715064597099644000893791079613245402229918483007300861853666263204641131330923 | 2025-07-10T10:41:49 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.02899 | CO_2266586151201257134231026 | 2266586151201257134231026060328868144966619525905628797801270735496685273226241026501457175241683849546505864625234856322792259748974564750020872275345289 | 13323282915624458594738638904357599082218921426259705252595743347166767285113952623551142823471394796749945995297204919185192065665764035959091557447227168 | [
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[
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true,
true
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0.07142857142857142,
0.07142857142857142,
0.2857142857142857,
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68,
68,
68,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 4 | 3 | [
1,
1,
1
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"alex_mp_train_agm004919529"
] | null | data/MD/0175/MD_5625406416576874099460175.json | null | null | null | {"alex_mp_file_key": "256613", "alex_mp_id": "alex<agm004919529>", "alex_mp_split": "train", "chemical_system": "Ag-Dy-Er-S", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2496.2259982697897, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.1098747253418, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "5625406416576874099460175765846099675697085285557470249065667621983286987069379498612787831391795674661371214997436935615206672260162965214747308696749473", "id": "MD_5625406416576874099460175"} |
PO_1001861374788715270987953 | 10018613747887152709879535003604434961629063407114240755935951951779999297718082407717757213397961805617999066032922404535940596407838989452473925278762951 | 2025-07-10T10:44:58 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.036158 | CO_3749127643440622580263175 | 3749127643440622580263175307418511285838101027968817961326652332336813126550142563859958452460247939944821859375262992942739690927138466174577541912031883 | 2327065057794293102469068337701501270827953788549842614130312985843101027001509758467524791428687084929144486398623088875143991219286611415378375143768603 | [
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[
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true,
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25,
25,
83,
53,
53,
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53,
53,
53,
53,
53
] | 12 | 4 | 3 | [
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1,
1
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PO_1001881796133294036314790 | 10018817961332940363147902944845042115004026904991273140174639280922053093319226572061230847117972061384179521067368165145287984238293921636178406076154389 | 2025-07-10T10:45:01 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.084131 | CO_2428193900930529599032158 | 2428193900930529599032158711293501864137109301383204669628449461518089231635393929239220672605918090464175205280396908063514979988699684451283979452835382 | 5923393782661186036754626730013783050088865744559865473495918687197182067243590845018982947392595787078526758429168600817575180408963825910926449791944533 | [
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[
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[... | [
true,
true,
true
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65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | 3 | [
1,
1,
1
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"alex_mp_train_agm003295817"
] | null | data/MD/5178/MD_2225225391301181591945178.json | null | null | null | {"alex_mp_file_key": "140740", "alex_mp_id": "alex<agm003295817>", "alex_mp_split": "train", "chemical_system": "O-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2664.241192117393, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 151.45298767089844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "2225225391301181591945178873916821789648892819075309894906047327584077244353566414715264918159337916959890894032431430331784891174762556477483421793795224", "id": "MD_2225225391301181591945178"} |
PO_1001722227704095274901703 | 10017222277040952749017032537584197658715569670017934681423847496407329015963951871849342234203006666673899686001921998847713759546101368462096413106236023 | 2025-07-10T10:44:59 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.028493 | CO_7223295364715340240697253 | 7223295364715340240697253748677883328678346439334797994347603003947630799690835573638207104320286203892003873441910183378141850999599531441622667280360036 | 3032964197138384174324350545808054281805805169441580567708757092256229488178490077111636528136726496776830965030727314455214654802720338732343972046845789 | [
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[
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[
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[
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[
1.0960353648359857,
1.0863694105018744,
1.5678980996804124
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[
3.36... | [
true,
true,
true
] | F8HgNaNi2 | F8HgNaNi2 | A8B2CD | [
"F",
"Hg",
"Na",
"Ni"
] | [
0.6666666666666666,
0.08333333333333333,
0.08333333333333333,
0.16666666666666666
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11,
28,
28,
80,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_train_agm004910499"
] | null | data/MD/8992/MD_6332935705651138428568992.json | null | null | null | {"alex_mp_file_key": "296723", "alex_mp_id": "alex<agm004910499>", "alex_mp_split": "train", "chemical_system": "F-Hg-Na-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0184765484854412, "hhi_score": 2104.426284602457, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 61.70907211303711, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "6332935705651138428568992322362695007330873557778196847156398376795997250982356178637310752740696672222622861393987281470579962725921038245562681991054751", "id": "MD_6332935705651138428568992"} |
PO_1001751819191164665758904 | 10017518191911646657589040714351005218105624750897098168235697836319286896072189136509698090657088132319322549429026337644376139676908714521860545706755437 | 2025-07-10T09:23:27 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.093012 | CO_7892352682810846047235059 | 7892352682810846047235059349174919636062403664581551984385247048446515307001199611031651028148867043524107072103439062424280869195631004679965126658816814 | 648058132439740567941689415710984742807015691913031876534708181882618500890851412642780090561515882301382353382561813358038903065927993948230411430065483 | [
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[
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] | [
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[
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[
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[
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[... | [
true,
true,
true
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"La",
"Sn"
] | [
0.5,
0.5
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57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"alex_mp_train_agm004454602"
] | null | data/MD/0962/MD_1326601143185909393730962.json | null | null | null | {"alex_mp_file_key": "18614", "alex_mp_id": "alex<agm004454602>", "alex_mp_split": "train", "chemical_system": "La-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 5.9343528639047204e-08, "hhi_score": 2408.795391829535, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 39.72624206542969, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_12_12_1", "hash": "13266011431859093937309627386163762082877441503261687056472057570400941808429399682794278701803867645011369303424986941490197328420808546051382869673012538", "id": "MD_1326601143185909393730962"} |
PO_1001741194407193528462305 | 10017411944071935284623051760154341158763216687487884696155200132238933832605627155073536999031702759177433713163837858309735300692846076974827127119042402 | 2025-07-10T09:35:36 | DS_uluw9723f2n4_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.003438 | CO_4478587962855325515793194 | 4478587962855325515793194912126479609514542835727478372581894251122001399558467547661887622704274368782027153141063997835382933119754086252185624033546631 | 7630077796991403534585229891747882756411434246182447116925710436233176500942887904617823580795453205746728428466416853340356272491809657728306561778719559 | [
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[
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[
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[
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3.0653843123484927,
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true,
true,
true
] | As4Fe2Li4Pd2 | As2FeLi2Pd | A2B2CD | [
"As",
"Fe",
"Li",
"Pd"
] | [
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0.16666666666666666,
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3,
3,
3,
3,
26,
26,
33,
33,
33,
33,
46,
46
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_train_agm004756061"
] | null | data/MD/6638/MD_8296884166169950217796638.json | null | null | null | {"alex_mp_file_key": "492834", "alex_mp_id": "alex<agm004756061>", "alex_mp_split": "train", "chemical_system": "As-Fe-Li-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0165041393675885, "hhi_score": 4868.919985938227, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.479225158691406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Ibam", "hash": "8296884166169950217796638644938842570212796904582487203782617645501253074151672199184033723856519588240405830447049852803490125031410769572472229523679763", "id": "MD_8296884166169950217796638"} |
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