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_4903952230887366980160163 | 4903952230887366980160163393166333509592598707066521951664842079261036220998799308282036109417306880287607734464071485824235261094457483720515201425033391 | 2025-07-10T08:25:07 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.040887 | CO_1155639630899276196760296 | 11556396308992761967602969083146272435995202672240879147276436280674996917990123407061793417276668023123386514769102923641595144267839016226955611178575891 | 12932645485581336103084453235016881488646763975966245710918874397796065022739171199620369615173050076862047444861657651710204677304042858326524355552465425 | [
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PO_4907008363433580875765302 | 4907008363433580875765302812323821083323186279756257145754080382098102157384922790178683991205308443922683526755138264156546113877736664976052620974788096 | 2025-07-10T08:07:33 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.045709 | CO_4209917843216060222819848 | 4209917843216060222819848153115128392898927332596599973516519823105075538529581496904111288610983999866644721904015073750954287895055122300881681704458072 | 8441723383663901141171098181727458703137634971581993074486480742445435666573916285036077002775315752592879434603567239077028313638829435171111745462476337 | [
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true,
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PO_4907520213041568333338331 | 4907520213041568333338331934527663470643346003957546620923433325024336007275253887983422397138364247504635662973473680420467509123953777596878672378185858 | 2025-07-10T08:21:12 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.086124 | CO_5669120089030370085142787 | 5669120089030370085142787012967436901533790218816408402992843020851890823032318572305183515310003812191150978142771754123389770723375454217632489543491567 | 243391753638603399982212001144805730557415725179514151538751291774028473197972331826809801355911048264555041245782500596065758372011761033633070280777353 | [
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true
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PO_4907694778072714678831705 | 4907694778072714678831705213384913316239460289733580442249781420796433596718183882977623540682840525894361668935007346673222217658434866655970033219074690 | 2025-07-10T08:23:30 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.081766 | CO_7253373296107520004775413 | 7253373296107520004775413050313546248828813183013612949065708339127293912788146202890236658438290405545348031943456338227796333765641502947679554736064816 | 1141748295459393514448883464500571121845828678476642086848219786930303408577187948572096972921665081105140557037122833691626654705703343387183273670155568 | [
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true,
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PO_4907046461862618350031211 | 4907046461862618350031211979878704324529388912462129441468610714195194712494609999142127929840404891973092455099707027177689065269465754188438288191676506 | 2025-07-10T08:24:20 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | 0 | unknown | null | null | null | null | null | 0.011593 | CO_1322493019984033006062305 | 13224930199840330060623051114945709884783043312476560648549013837796561929353390493086496475648935363351381480032116566796090444772512740355670082344784133 | 8799497640817871919599079921411173339413088404095482207746561266157945811236286374874468978769590243397404174389482750980231982773179731681888298875707855 | [
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] | [
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true,
true
] | Pr3Sm | Pr3Sm | A3B | [
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0.25
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59,
59,
62
] | 4 | 2 | 3 | [
1,
1,
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] | [
"alex_mp_test_mp-1186727"
] | null | data/MD/0764/MD_5550939672688706102870764.json | null | null | null | {"alex_mp_file_key": "92649", "alex_mp_id": "mp-1186727", "alex_mp_split": "test", "chemical_system": "Pr-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -1.6350823470581057e-06, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 42... |
PO_4907884587690081941977783 | 4907884587690081941977783931251979231477424511823639954200504309132271044664607738255315521899430229918138728925518652602727415983702659216829023561554873 | 2025-07-10T08:25:07 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.013786 | CO_1277459716831227084212840 | 12774597168312270842128403732399205568074636838107440258516501273636022457787130510038683579272109871173612772857606336908887669890163267077895781849478981 | 893553586679742919161911114379781074543732097306522892188525450274151613445390897613107833413611545185839772332467771631482134338067367082421449649429655 | [
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[
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true,
true,
true
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"alex_mp_test_agm004615408"
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PO_4911727323407753686368129 | 4911727323407753686368129485717012456741751999341933409150393137171692077090167121673988389054574461108650545522999276280440600147983576710826610424559705 | 2025-07-10T08:16:53 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.015041 | CO_7601533044512899588031105 | 76015330445128995880311055747024899757868281014172062207744165652518729220530248753773107433159882362050697588955115209664006716546369731062043157607395 | 599504521000896298585231921390058226584810920317753617885612617425603688470813106261063054846157015320277959273261323117042332876039314356025393988834710 | [
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0.7139253392... | [
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true,
true
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true,
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PO_4911113357601051851337230 | 4911113357601051851337230654238021367777402309437906075623652999966481584077275158131071263258677479214301252424790798246680467212188839736068207284916190 | 2025-07-10T08:21:12 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | 0 | unknown | null | null | null | null | null | 0.021097 | CO_5630435698329651938366037 | 5630435698329651938366037001518865538015347190988465034494009565848941214319693418910434307048939607525057719164141413799884562273680951634163814542173696 | 7967237974188470960195332828058527946100340389413335192504693019646720688995045859060815786515636282275358720939889484727887909387854336376752772178016048 | [
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[
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[
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56,
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9,
9
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PO_4911691223513402755272452 | 4911691223513402755272452245932521941521973091685985741431444482117183786478971377603438771898788637277408689630249607994810030707681678970092040389937503 | 2025-07-10T08:23:32 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.061792 | CO_5116680569495421676411798 | 5116680569495421676411798647638013913656209074813270068348064620462494059044732842960012227013993096164070796313186392999099764524798102990825875843238381 | 11228961787372213399020562371328575924693915492278641293872328989869998343891751143507918215872998509342730505103219713057418828229862412850365964256073303 | [
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[
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... | [
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true,
true
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0.18181818181818182,
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16
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1,
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PO_4911971276746216896951633 | 4911971276746216896951633124890451528075766247677756303913909028820377785311981093426734933954718341219689103812004659987743161117401814923892967981938335 | 2025-07-10T08:24:21 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.058036 | CO_7172757177865974608743341 | 7172757177865974608743341604357102970559410513115639305268640734319227338695501371914353043123094470629885434970190308620135069320001275399592755387783901 | 6670011439439593399020961799349463462745295807801870002327068965819450317051746876890070456917028211336002301073750516537844225095713008275863260254463808 | [
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[
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true,
true
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0.6,
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80,
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79,
79,
79
] | 20 | 3 | 3 | [
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1
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PO_4911035817883187801579673 | 4911035817883187801579673420541125831709649535305877921745370982964330495102109586728255676742753594071407238282349991161154773057840466763781452814678761 | 2025-07-10T08:24:23 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.002291 | CO_1317393105472619287277040 | 13173931054726192872770404230345827791313109543660053216149259427028330926418155785343484756308095494791841251863790737218036080288504370272497119974748828 | 9359282321220402651672922893591103311220010360653544610391646973645779917233494153009203440096698396966843080948664489439320556098286709482208632574769320 | [
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[
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-1.3... | [
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true,
true
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30,
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47,
47
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1
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PO_4901465640819998281022227 | 4901465640819998281022227736138100421578220082028681545328689053229853562350394014953852339255407400097368589232208025387892502928704991404873381096428400 | 2025-07-10T08:13:08 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.084844 | CO_1073886329824484131937070 | 10738863298244841319370709369170784851020454730791906927417729613910627618558236725163328879204541355844368117212244768548157109865728021518917806997510702 | 6512071131654198741168150253508216261803114446357056791411484992377469019566508222263486136792348387439328411543210997148107015281726093119660212001254021 | [
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[
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[
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true,
true
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0.3333333333333333
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22,
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23,
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24,
24
] | 6 | 3 | 3 | [
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1
] | [
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] | null | data/MD/7789/MD_7582586071761834727187789.json | null | null | null | {"alex_mp_file_key": "441340", "alex_mp_id": "alex<agm002028311>", "alex_mp_split": "test", "chemical_system": "Cr-Ti-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001353413524699, "hhi_score": 3070.0145088412423, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml... |
PO_4901275812920545459802780 | 4901275812920545459802780830884691812926336867103012513909286276278484146567067566711392615474774965797608492251296755379170078958056337802732754135510543 | 2025-07-10T08:13:08 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.011732 | CO_8958544333400344896459712 | 8958544333400344896459712039510013687384722068451516903157585094516898068371544842808729774923897852349968618231023824334224722638150830432889888912562012 | 9279688265444015809979706568514281779848320730924677137453317776002188829648269521457700154178748466630448682344381646961073106238075785373113016207372762 | [
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[
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] | [
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true,
true
] | PtRh2Zn3 | PtRh2Zn3 | A3B2C | [
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45
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] | [
"alex_mp_test_agm003436097"
] | null | data/MD/7059/MD_9343039493514871636227059.json | null | null | null | {"alex_mp_file_key": "189800", "alex_mp_id": "alex<agm003436097>", "alex_mp_split": "test", "chemical_system": "Pt-Rh-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -9.0951987314259e-05, "hhi_score": 6354.787966278247, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "... |
PO_4901922623752774327139923 | 4901922623752774327139923943130208486198862997572108746479260341570942750070805304054879474822910330304854580047209166931556637410073409230354611312205884 | 2025-07-10T08:16:53 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.091155 | CO_1014895257820058360246432 | 10148952578200583602464324813223752442554563675266426624451081043621146880067195753259581934905409703301179114413982874155854314056404970238748274770267608 | 10197923742469081734127393380774912004126806740126335835922920438812581735347522127301928094695285540687564039639525796544511511447763899326624371999867391 | [
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[
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true,
true
] | ClNiS2Sm4 | ClNiS2Sm4 | A4B2CD | [
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] | 8 | 4 | 3 | [
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1,
1
] | [
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] | null | data/MD/3504/MD_8563953930180761372253504.json | null | null | null | {"alex_mp_file_key": "458127", "alex_mp_id": "alex<agm004827157>", "alex_mp_split": "test", "chemical_system": "Cl-Ni-S-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0012343470472773, "hhi_score": 2724.455599484229, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "... |
PO_4901775786321689600137666 | 490177578632168960013766684872617194249179031823828714990348971906289138242184113653870848143186933834762599847718265730954048678811213489181101550547765 | 2025-07-10T08:21:10 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.041458 | CO_2938332993828067950808763 | 2938332993828067950808763826530775723958131261680744378684398549826384882948352289577614479624069020930245521641109326178079800269017259014084773491880166 | 4325301882868262978345732291008865876250032758181745241591285348991709565838110642854014140731693515558545233510256320573396997697277007467975823570038515 | [
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[
1.1... | [
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true,
true
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0.25,
0.5
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38,
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] | 8 | 3 | 3 | [
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] | [
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PO_4901146495851725604471331 | 490114649585172560447133136888737474815436606796787920962831211548969611191884443514162190277153203870322065392943873119278609258880397210056384527900496 | 2025-07-10T08:21:10 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.03859 | CO_3277748373048113078694166 | 3277748373048113078694166368272372560625589192233992174832384916554276796771500081611226016066172791304525091113166885179677827319066820350576686287985104 | 12066962260625774326091005478459770346495172884052063336211046183977769370295262108597000785115817641619135416039551323317480357379974316605727400218087568 | [
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[
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... | [
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true,
true
] | Er8Sb2Tl4 | Er4SbTl2 | A4B2C | [
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51
] | 14 | 3 | 3 | [
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] | [
"alex_mp_test_agm003448751"
] | null | data/MD/6156/MD_1097102993551035888566156.json | null | null | null | {"alex_mp_file_key": "206571", "alex_mp_id": "alex<agm003448751>", "alex_mp_split": "test", "chemical_system": "Er-Sb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 4.1139966801471454e-05, "hhi_score": 4289.045440396358, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.",... |
PO_4901394422344586411604491 | 4901394422344586411604491051419353398678923164097166612808813457046295003129878903393455190271852778990065148750810257572618903430194385817057284117444878 | 2025-07-10T08:21:13 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.094898 | CO_2396551990377957334325592 | 2396551990377957334325592746172098192741433739510164915130637954615375648860081488582488379583095362444646614994680064861450264220979909877264936726146567 | 9180942034294170906350810159601937346794607039948900716303983555981809711771619847394821557451627440993633544324514927809315965864442937692201196150734978 | [
[
3.01100376,
0,
1.8437080584523227e-16
],
[
-4.3896853600381123e-16,
7.16890023,
4.3896853600381123e-16
],
[
0,
0,
7.16890023
]
] | [
[
0,
0,
0
],
[
-2.1948426800190562e-16,
3.584450115,
3.584450115
],
[
1.5055018799999997,
4.672897283087678,
1.0884471680876773
],
[
1.5055018799999995,
6.080453061912323,
4.672897283087678
],
[
1.5055018799999997,
2.4960029469123235,
6.080... | [
true,
true,
true
] | Ge4Mg2Ru4 | Ge2MgRu2 | A2B2C | [
"Ge",
"Mg",
"Ru"
] | [
0.4,
0.2,
0.4
] | [
12,
12,
32,
32,
32,
32,
44,
44,
44,
44
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm002995105"
] | null | data/MD/4894/MD_2213852235150537894494894.json | null | null | null | {"alex_mp_file_key": "372052", "alex_mp_id": "alex<agm002995105>", "alex_mp_split": "test", "chemical_system": "Ge-Mg-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 3.641282943714815e-05, "hhi_score": 5125.575358127648, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", ... |
PO_4901137736239298482551857 | 4901137736239298482551857106697878006053998353530690406385889034883141875104743102137346627775205863797653187255232053292511854203603552408542194403246863 | 2025-07-10T08:25:07 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.026693 | CO_8343071908802822625010927 | 8343071908802822625010927772146488762552729946241881392094284536804726188601033952253292835448286203374426424669862270083593711332259214080430341072257974 | 2393177786154502274473688075330287304967579764950593660151488554139853509602658606912392319213871669202328502858352278098115963008112666575965673079842843 | [
[
2.506318220278818,
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1.8347637105702665
],
[
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0,
1.8347637105702665
],
[
0,
0,
-10.06982098
]
] | [
[
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],
[
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],
[
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-0.6826915344297331
],
[
-0.5243121416779107,
-4.636314219555992,
-5.717602024429... | [
true,
true,
true
] | Be2Cl10K2Pb2 | BeCl5KPb | A5BCD | [
"Be",
"Cl",
"K",
"Pb"
] | [
0.125,
0.625,
0.125,
0.125
] | [
19,
19,
4,
4,
82,
82,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm005068298"
] | null | data/MD/5077/MD_1270212131205792077675077.json | null | null | null | {"alex_mp_file_key": "437043", "alex_mp_id": "alex<agm005068298>", "alex_mp_split": "test", "chemical_system": "Be-Cl-K-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2210.975951706851, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulu... |
PO_4901839626483401200915010 | 4901839626483401200915010943079705649242408432467835461803177221498539283617821529403309278539159943341672448739943675961924029897631082947508378713430312 | 2025-07-10T08:25:08 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0 | CO_1989867676039399278242224 | 1989867676039399278242224969052960399492642518279810588148375441430134764981884684143671745829201076384382184693075161486029785846567783578763251970800883 | 4830542194551920036675187127134764124094435326816987706179283160788346871599027466943605681686973016023991239329243268955293053097778735321906809365104337 | [
[
-2.6184640700000004,
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-6.413387284015702e-16
],
[
-2.6184640699999995,
4.5353128070335895,
3.206693642007851e-16
],
[
0,
0,
-7.91993241
]
] | [
[
-2.61846407,
1.5117709356778635,
-7.343361488950649
],
[
-2.6184640700000004,
-1.5117709356778635,
-3.383395283950648
],
[
-2.61846407,
1.5117709356778635,
-4.536537126049351
],
[
-2.6184640700000004,
-1.5117709356778635,
-0.5765709210493511
],
[
... | [
true,
true,
true
] | Al6Nb4Rh2 | Al3Nb2Rh | A3B2C | [
"Al",
"Nb",
"Rh"
] | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
41,
41,
41,
41,
13,
13,
13,
13,
13,
13,
45,
45
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm002198073"
] | null | data/MD/2519/MD_2620143405039959650902519.json | null | null | null | {"alex_mp_file_key": "422160", "alex_mp_id": "alex<agm002198073>", "alex_mp_split": "test", "chemical_system": "Al-Nb-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -2.958420017842786e-06, "hhi_score": 6869.342501068105, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.",... |
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