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[
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true,
true,
true
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"Hg",
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0.16666666666666666,
0.16666666666666666
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56,
56,
56,
56,
56,
56,
56,
80,
80,
45,
45
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1,
1,
1
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] | null | data/MD/3061/MD_9778046883996984109943061.json | data/MD/6833/MD_3491343690221914006966833.json | null | {"alex_mp_file_key": "28895", "alex_mp_id": "alex<agm003737470>", "alex_mp_split": "val", "chemical_system": "Ba-Hg-Rh", "dft_bulk_modulus": NaN, "hhi_score": 3175.973597669334, "ml_bulk_modulus": 15.120906829833984, "space_group": "C2/c", "hash": "34913436902219140069668332493394100350382843007742146838333304472523046... | {"dft_mag_density": -3.239217653629949e-06, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "97780468839969841099430619993855432833596031222027927389450318665960042255929339... |
PO_1001710426142428184718879 | 10017104261424281847188795423009922861641059152299830419520746440209836754713107262053236355357785652023314335848462370052721678981998840960059465972970721 | 2025-05-27T14:36:21 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.05476 | CO_7156571291283742987177318 | 715657129128374298717731815047466038414531222689815528396103023395728171466882454680708879186853433090267534542548433622737234238218531826482248490954677 | 7188654726511829196897410573504358192186415988143007566583190908494090548053624941168172425285137692191296386418771096695064151145371982478824056829880018 | [
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[
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true,
true,
true
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0.125,
0.625
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31,
82,
82
] | 16 | 3 | 3 | [
1,
1,
1
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] | null | data/MD/8127/MD_1015131386301741470908127.json | data/MD/7950/MD_4806701213075871282097950.json | null | {"alex_mp_file_key": "40740", "alex_mp_id": "alex<agm003477191>", "alex_mp_split": "val", "chemical_system": "Ga-Pb-Ti", "dft_bulk_modulus": NaN, "hhi_score": 1742.1100684151877, "ml_bulk_modulus": 107.19139099121094, "space_group": "I4/mcm", "hash": "48067012130758712820979506718746519067200188265274367507972898109129... | {"dft_mag_density": 0.000319363914499, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "1015131386301741470908127594775746140155803304993522565470702603410353301362466745371... |
PO_1001782452650141137827443 | 10017824526501411378274436835361289611363309700835411359159931607134445624137443469115666246194985775755664613453205524807337314853851167054264465846690820 | 2025-05-27T14:01:04 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.047218 | CO_4063814150848187385280512 | 4063814150848187385280512462544193780486447180736912956755798691658956426970114357780860941804721930651564348741813983638012806140019981000458424257072632 | 4045629749286613353323391269598643446457655585375551240783537380097254093515714757941833110996288893608775890458287200236396763425116146197927763772027961 | [
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true,
true
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0.25,
0.125,
0.5,
0.125
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11,
58,
58,
39,
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34,
34,
34
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1,
1,
1
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true,
true,
true
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0.4,
0.2,
0.2
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55,
37,
80,
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78
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] | null | data/MD/6069/MD_1572203858362182769806069.json | data/MD/4360/MD_2856569660058433729544360.json | null | {"alex_mp_file_key": "22342", "alex_mp_id": "alex<agm001612927>", "alex_mp_split": "val", "chemical_system": "Cs-Hg-Pt-Rb", "dft_bulk_modulus": NaN, "hhi_score": 5314.220410744758, "ml_bulk_modulus": 20.016830444335938, "space_group": "P4/mmm", "hash": "285656966005843372954436099763708496469043958234410351079246537530... | {"dft_mag_density": 6.122296743790884e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "157220385836218276980606904789208662381888884635656202094038257632755065496624794... |
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[
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true,
true
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65,
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78,
78
] | 10 | 4 | 3 | [
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1,
1
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] | null | data/MD/4730/MD_9233379895199046970854730.json | data/MD/3494/MD_7368890037794165527613494.json | null | {"alex_mp_file_key": "8812", "alex_mp_id": "alex<agm004518956>", "alex_mp_split": "val", "chemical_system": "Al-Ir-Pt-Tb", "dft_bulk_modulus": NaN, "hhi_score": 6788.497292162372, "ml_bulk_modulus": 136.5429229736328, "space_group": "P-4m2", "hash": "736889003779416552761349479892156212853369711213369713610825882586128... | {"dft_mag_density": -3.419648263801513e-07, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "92333798951990469708547303326009861767680280688621638286727345847267377364348346... |
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[
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true,
true
] | Ba2Pb2Rh2 | BaPbRh | ABC | [
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56,
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82,
82
] | 6 | 3 | 3 | [
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1
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] | null | data/MD/4022/MD_7715717891336522053204022.json | data/MD/6374/MD_7148890791970823788886374.json | null | {"alex_mp_file_key": "22084", "alex_mp_id": "alex<agm002351909>", "alex_mp_split": "val", "chemical_system": "Ba-Pb-Rh", "dft_bulk_modulus": NaN, "hhi_score": 3379.406055662027, "ml_bulk_modulus": 29.54379272460937, "space_group": "C2/m", "hash": "714889079197082378888637484581888234816483628997160879959539206224553024... | {"dft_mag_density": -7.527199995199274e-06, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "77157178913365220532040222611794738128588747842862197045274180472364785903981000... |
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[
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true,
true
] | AuInSn2 | AuInSn2 | A2BC | [
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0.5
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79
] | 4 | 3 | 3 | [
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] | null | data/MD/6431/MD_4550565171300350222696431.json | data/MD/6005/MD_4038969997043719223416005.json | null | {"alex_mp_file_key": "2685", "alex_mp_id": "alex<agm005110282>", "alex_mp_split": "val", "chemical_system": "Au-In-Sn", "dft_bulk_modulus": NaN, "hhi_score": 1468.4411137883303, "ml_bulk_modulus": 53.45067596435547, "space_group": "R3m", "hash": "4038969997043719223416005243484743948258981429747479212483462297243059822... | {"dft_mag_density": -2.776963735499082e-07, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "45505651713003502226964312285210873476301924349165108971898712732881551895480543... |
PO_1001798216452998757014084 | 10017982164529987570140841152584210415386486708496704856553714164118511185592512366446848553707473245836119218836883915615044313347125590561713994684268215 | 2025-05-27T14:30:32 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.061362 | CO_9011878391077142135621699 | 901187839107714213562169935022757275542387960729147351133260203036269672605563387631931570873690838677782247494766266318825968648073251107725168548637802 | 11306108940654037356312596820411193820570698262896922642282752509988975388443852341177241858453281671226067799861987141428164461542189162333175431426637101 | [
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true,
true
] | DyLaSc4Tb2 | DyLaSc4Tb2 | A4B2CD | [
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21
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PO_1001741071787122737040630 | 10017410717871227370406306620565120853128232374294540087899138170864555714843598880702576988371890922819980814543080853236711661396340564054852726989555444 | 2025-05-27T14:36:20 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.006758 | CO_9308859075566937587393502 | 9308859075566937587393502561917348251643910582505291009440275495660554645251498542066807270179409379334287859578393327968070289587561825761118613059909933 | 518269260508623645741935935495840361422973740302272837984099530296962810603023820936738327799228171628704172602087518828836911382915070740824930191035031 | [
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PO_1001784430407561851482807 | 10017844304075618514828076934663084338141579479375813377140526630684271907068618074332471731162914133676643412744121287744086803107016864365408931552485451 | 2025-07-10T08:46:22 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.08827 | CO_8714510392674560790122683 | 8714510392674560790122683338636520285197741638114517043365452077021034953748932702807648147850192497397812978118290721721085005717629628505891743193018879 | 10626396070905219599731174940527759021280633869276293155932171312330161506047332362705635852805786927913616545893223178754077328134822012804075195131769436 | [
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PO_1001739502308032119796559 | 1001739502308032119796559899657244852120682087404036590330013141130510802262741374762705949143519225127888530026649463741828698792017255310469062227604373 | 2025-07-10T08:46:24 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.034819 | CO_2426296924848459563916054 | 2426296924848459563916054431851495293392380694240856693137910040481017211792326108668423054383794992790115213876366991465831342939911726135831235434093961 | 1776508889479914489336958621297493554843681202060245073947256287304881925260891043920603949407536336352367568296165044025417261664465542899104910516286839 | [
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[
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true,
true
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PO_1001770429095369283425528 | 10017704290953692834255281416448505484037450817731342102833854995406420126475459268689144656976203463032626704769807385169795699904979052291808251193196553 | 2025-07-10T08:51:20 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.044495 | CO_6602580259418814927910639 | 6602580259418814927910639380993803788642441251079350318094984292750173541296663090959513136217802594947826708488676285435867522470968941898730204392660626 | 11950718586927944024540288577940123598064358351287359319165258731978904330475209722588858218856577555816372809209023956250494203497269900741806672446114206 | [
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[
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true,
true
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PO_1001778451399285601359413 | 10017784513992856013594132739954584150716621074370317710229159775392430147821891650230407077087276797619344894290570644269859045460638531214638392484616315 | 2025-07-10T08:51:21 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.066293 | CO_2491104623896876279134437 | 2491104623896876279134437650839625999801964056906494102570724290270805088432339798802125935482812436238769567591687888953225636126333588312655198985397766 | 11266326434608033001759881586724055350739224269777938581646815064814207308320208282267618430287469280938101069727600082180326877042188229791959224221849214 | [
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[
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true,
true
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PO_1001746526856580938816054 | 10017465268565809388160540050509616040902299867332611277422490746152182995896224656001403009121708189699623472316176368618524797543212851276113052061131278 | 2025-07-10T08:56:20 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.062892 | CO_2125685202705229091471149 | 2125685202705229091471149240224279194056122887366390281240371331826179571347856326978514141251510154932261622359778493025410027685997328105188630564135494 | 13053507498742598945686183678732218072446674614259618856685056954435132559979195475756853793936510467501522665414901356687358829848514041418467269993399059 | [
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true,
true
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0.25
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72,
40,
31
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1
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PO_1001724824632509080253714 | 10017248246325090802537147303105111931350408758595965737251084289834695339815193080370071820996601389232350306684614030522033848290176731250846830190934303 | 2025-07-10T09:05:36 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.008344 | CO_5381550414025834221008523 | 5381550414025834221008523945663682479218407182258259868964971983773095082191812278676828033594747099001540501396451940143649786457137723565948717128026246 | 11759938346724050824715586194395385078815570963907962560106978708075128791333892319195484714311862570399165704277171891359601579937365267528506776726120944 | [
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true
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] | 12 | 3 | 3 | [
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PO_1001704608760663841155042 | 1001704608760663841155042662949493276865321371337344702151243791223985763401688974150562877429346886746335612184398286670404940761614155482352414720997269 | 2025-07-10T09:05:40 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.007694 | CO_3092875398193907153696209 | 3092875398193907153696209863820144185794846178600591571704234818899523388236414077270640677427669491405413838600907187962055155129940810239866488627179354 | 5815639019076428532520149876279763654859477794562397103997897827130125998547601063580819398597025895013984640118457141605258957898090942702580122033961387 | [
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[
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true,
true
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PO_1001990669139651883436767 | 10019906691396518834367672980046760987387617659425032879476765559491375516192371556178275778416368519986490172864902469977549544446921917285311973739360826 | 2025-07-10T09:10:14 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.034312 | CO_1881143431279679757945067 | 1881143431279679757945067884857353739022721174724708696229207391590096138366715207547979346609598296134021222418953351767757950220266061310771872544785288 | 1632300464859462648404180833932222631448989583560378189501738665250430714407041949804233409330766303239606408480276818850658678382902065038254083684355279 | [
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[... | [
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true
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79,
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79,
79
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1,
1,
1
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"alex_mp_val_agm003334423"
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PO_1001960192041085349253643 | 10019601920410853492536431619122092588637094551110554660622741895620704550626809707519505686829729891495281973933165743091072551903106916779317334347857372 | 2025-07-10T08:51:22 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.074101 | CO_3381477965470452898876461 | 3381477965470452898876461034734470719268744372325360936514589475298045775956954353671627789718773140055972429984346306385988168579305833642785483954306720 | 12213782980252543493835937304017976367562885831021028841044891965812550211832250097207413290388002437489657306414838504035424035243869785886859774316697927 | [
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39,
39,
48,
45
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PO_1001967825625890652681941 | 10019678256258906526819414706943664993147572554910165833806208371978140532428472492732415256399625799595098022417954888457130070847375301451328337827410881 | 2025-07-10T08:56:18 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.074666 | CO_4557898850985819561797008 | 455789885098581956179700842542394375822972528549640512639010782342283467076753324008944720587191780504866475543855589746964613347146596409922561589403693 | 3339535047907647649859245268986516352145717073501608267544278063590197161706831320508132950998513528382133204769548588395835010048768640748979753420032909 | [
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... | [
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true
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PO_1001902592121404108076900 | 10019025921214041080769008232730709229765790580179370266836083102663519807606995563377538829635914596649591046419840281880007316913242791593368332726362550 | 2025-07-10T08:56:20 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.081647 | CO_3950004905346726021527368 | 3950004905346726021527368172843081816577240982673585364290693892217897572847113144345412766582194626356914154846478675793450458181339915663082842794491063 | 1602854783335243876931201249867205066179446228608042869151720595445407522071418972779540654926142980071366263459561382677100135562141396004572966274222638 | [
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[... | [
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true,
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53,
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8
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PO_1001946733008909379336473 | 10019467330089093793364731912870170065239778416458191716901916367762581482159334938294959925850891082835500550167966870138002059845985663069370025305693932 | 2025-07-10T09:00:49 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.051402 | CO_2586049011497368307375487 | 2586049011497368307375487234186707189825297710218991169755456571270612230429699372342896762175097736544722926722296906440681781158021905067885836079479796 | 2775519934081737913000365593994814738522299961571842178462912040286370493627997895264021426655200010986606265876429977973968000300800876145258784776294883 | [
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... | [
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1,
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"alex_mp_val_agm004832815"
] | null | data/MD/3261/MD_7708204007790879568533261.json | null | null | null | {"alex_mp_file_key": "32025", "alex_mp_id": "alex<agm004832815>", "alex_mp_split": "val", "chemical_system": "As-P-Sm-Te", "dft_bulk_modulus": NaN, "dft_mag_density": -1.1395499370078158e-07, "hhi_score": 3711.652295845729, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details."... |
PO_1001950269760067253259072 | 1001950269760067253259072107472851877738195650789960238413296345908036860156541275902021015734898283497903593007374416494438178218146370414927558906580518 | 2025-07-10T09:05:36 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.097512 | CO_6518827392411700854126236 | 6518827392411700854126236807306124588173842062061219031921273040465493541140366425773450564082268929993113791846081845490786241586541473499631545500773520 | 1918772484207551453571306470678515056044575624349724611793880168466142203342189344645859305171283605928909984645138418499036278514771061105560643330655394 | [
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[
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true,
true
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] | 12 | 4 | 3 | [
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"alex_mp_val_agm004625815"
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PO_1001985166851959935554948 | 10019851668519599355549488527362094159784724431103003613090176348021757835086491193421695020776121209128910855589174355805519344477869138990876847940397109 | 2025-07-10T09:08:19 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.035076 | CO_2482702778457411740239896 | 2482702778457411740239896025577761220392424668877061786582881936795583036889322321821283712271515846919415806103575710453308956277051657374734680776016333 | 112905450661731572831148633272621721151178544635584419156321473410913188680826557316663643908619847295522704540250768296102761931058222984279998153396648 | [
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[
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true
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"alex_mp_val_agm005085197"
] | null | data/MD/6803/MD_6168635915814309640956803.json | null | null | null | {"alex_mp_file_key": "35911", "alex_mp_id": "alex<agm005085197>", "alex_mp_split": "val", "chemical_system": "Br-Cs-Mo-Na", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0053769422190963, "hhi_score": 6325.301701599256, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "m... |
PO_1001916728048226942011499 | 10019167280482269420114996128936181375017385251977329678898558218108892708027071498017977112235356832617418980306472432676195777894186479584303658233836875 | 2025-05-27T14:13:50 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.045977 | CO_3180416563452623729404842 | 3180416563452623729404842968669003714007286884737200736815475358866961293580076648519576018782960444226030593107558074771597894500194509308222922714967353 | 561261704244466186545951360506347710127395314080529593572185935748839579155413871385842289737698551116125251460309666931314864930090632661084834652571468 | [
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[
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true,
true
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34
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PO_1001952796730943627194758 | 10019527967309436271947588977120220150631469549802480091119880446113599105123160824672139081367480758329377519727352785658610441747467027522096497936840199 | 2025-05-27T14:13:50 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.09167 | CO_5883805636035965390312042 | 5883805636035965390312042203987131022380962315202470863454717281376662279895994466413670231890359335719544725906186013704873900628259854462486191426919203 | 5266707169314132840150429553401856793934550067914284488814850439624307422220174819697170239368632823167613696557927106415425593042694936869787412949598378 | [
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true,
true
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0.010896926701761516,
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[
7.043443647255603,
3.5404019428638396,
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],
... | [
true,
true,
true
] | Er13La3 | Er13La3 | A13B3 | [
"Er",
"La"
] | [
0.8125,
0.1875
] | [
57,
57,
57,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"alex_mp_val_agm003289349"
] | null | data/MD/3857/MD_7359491903505780563343857.json | data/MD/4648/MD_5191352423123612493794648.json | null | {"alex_mp_file_key": "35437", "alex_mp_id": "alex<agm003289349>", "alex_mp_split": "val", "chemical_system": "Er-La", "dft_bulk_modulus": NaN, "hhi_score": 3100.0, "ml_bulk_modulus": 58.28595733642578, "space_group": "Amm2", "hash": "51913524231236124937946480772326031156256141906140474701118317110501635082702332374884... | {"dft_mag_density": -0.0001642039319598, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "73594919035057805633438576456312182283173816150233676297488196769375077136191384936... |
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2.613282518062513e-16
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[
0,
0,
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[
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true,
true,
true
] | Ca2Ni6Sn4 | CaNi3Sn2 | A3B2C | [
"Ca",
"Ni",
"Sn"
] | [
0.16666666666666666,
0.5,
0.3333333333333333
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20,
20,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | 12 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4450/MD_5155887579412738954274450.json | data/MD/0217/MD_1085754275143480165910217.json | null | {"alex_mp_file_key": "25780", "alex_mp_id": "alex<agm002203810>", "alex_mp_split": "val", "chemical_system": "Ca-Ni-Sn", "dft_bulk_modulus": NaN, "hhi_score": 1552.343785481754, "ml_bulk_modulus": 94.03661346435548, "space_group": "P6_3/mmc", "hash": "10857542751434801659102176717204464450480288908708835516323039941930... | {"dft_mag_density": 0.0002389431991131, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "515588757941273895427445003640548735886795609611287057887520742624420216965120888568... |
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3.803617499101771
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[
0,
0,
8.42849278
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] | [
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4.1862471745895595
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[
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[
0,
0,
0
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[
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10.... | [
true,
true,
true
] | AlI6Rb2Tl | AlI6Rb2Tl | A6B2CD | [
"Al",
"I",
"Rb",
"Tl"
] | [
0.1,
0.6,
0.2,
0.1
] | [
37,
37,
13,
81,
53,
53,
53,
53,
53,
53
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/5492/MD_1176978310873423320455492.json | data/MD/4648/MD_5064269778237400113974648.json | null | {"alex_mp_file_key": "56457", "alex_mp_id": "alex<agm004961860>", "alex_mp_split": "val", "chemical_system": "Al-I-Rb-Tl", "dft_bulk_modulus": NaN, "hhi_score": 5186.726769519362, "ml_bulk_modulus": 7.162187576293945, "space_group": "R-3", "hash": "50642697782374001139746481785125970558183130769008040244651156527550152... | {"dft_mag_density": 0.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "117697831087342332045549235414997030829739802550647428262540167756637540579896958024047420732896093... |
PO_1001997580012687418906289 | 10019975800126874189062897187127598176695864207492387888789193414248278937639355900690017622025551186063190490917983626997658473070327262908902882736020491 | 2025-05-27T14:24:51 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.025858 | CO_5727947967588567069646926 | 5727947967588567069646926936520458695693835180598831355983253466961946810737235421368177939467735195042842112417438365704828891945914795795570977762198845 | 6774420591652898498389422363133144717076300080091448444667014987769098115724556796538808725906310962324067381581444087351144595906700158777743909337630826 | [
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[
0,
0,
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[
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[
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true,
true,
true
] | Cl6CsHoNa2 | Cl6CsHoNa2 | A6B2CD | [
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0.6,
0.1,
0.1,
0.2
] | [
55,
11,
11,
67,
17,
17,
17,
17,
17,
17
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/8883/MD_2593927557801106610078883.json | data/MD/3144/MD_1100714016664764371643144.json | null | {"alex_mp_file_key": "35412", "alex_mp_id": "alex<agm004962967>", "alex_mp_split": "val", "chemical_system": "Cl-Cs-Ho-Na", "dft_bulk_modulus": NaN, "hhi_score": 2966.1898787613504, "ml_bulk_modulus": 11.50045394897461, "space_group": "R3", "hash": "1100714016664764371643144685374594194923333479876924995223143443200627... | {"dft_mag_density": 1.1236577132080038e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "25939275578011066100788834530675517142157362474195517079733377911975363669004285... |
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[
0,
0,
9.79090322
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] | [
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[
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[
0.07034204716551265,
0.3080477803828362,
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[
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true,
true,
true
] | Bi2Cs2F12Rb4 | BiCsF6Rb2 | A6B2CD | [
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0.1,
0.1,
0.6,
0.2
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55,
55,
37,
37,
37,
37,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/5492/MD_1176978310873423320455492.json | data/MD/6514/MD_1993247943889153869796514.json | null | {"alex_mp_file_key": "7229", "alex_mp_id": "alex<agm004957075>", "alex_mp_split": "val", "chemical_system": "Bi-Cs-F-Rb", "dft_bulk_modulus": NaN, "hhi_score": 5181.6413982399445, "ml_bulk_modulus": 20.169301986694336, "space_group": "P2_1/c", "hash": "1993247943889153869796514150784334170258231138823662332709939255017... | {"dft_mag_density": 0.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "117697831087342332045549235414997030829739802550647428262540167756637540579896958024047420732896093... |
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5.54306101803756,
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[
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7.65604237
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] | [
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[
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[
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]
] | [
true,
true,
true
] | BiCsPbRb | BiCsPbRb | ABCD | [
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] | [
0.25,
0.25,
0.25,
0.25
] | [
55,
37,
83,
82
] | 4 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/9588/MD_1087037461278767678159588.json | null | null | null | {"alex_mp_file_key": "37051", "alex_mp_id": "alex<agm005217342>", "alex_mp_split": "val", "chemical_system": "Bi-Cs-Pb-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0016262572593082, "hhi_score": 4628.579321237376, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "m... |
PO_1002071501504961285195325 | 10020715015049612851953256811937797661724370387721969678801830030660960001997510219757234866460876025541406692499439952274335050886299685211896853235673819 | 2025-07-10T08:51:21 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.083854 | CO_6734764506300603663131132 | 6734764506300603663131132089329908209679858275628599738791505909930882621288961982320073179211633699270498499298368011526814483812488175447609401574856471 | 7388649354987254139928904280334541400367254030926707740376392433292286865093462732831116165188868915712836060575136635156750026379553097242398773349128181 | [
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[
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[
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1.822242242913712e-16
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] | [
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true,
true
] | EuLiMg | EuLiMg | ABC | [
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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3,
63,
12
] | 3 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/7534/MD_1029890688478518490447534.json | null | null | null | {"alex_mp_file_key": "44293", "alex_mp_id": "alex<agm001270021>", "alex_mp_split": "val", "chemical_system": "Eu-Li-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0888353768486034, "hhi_score": 2796.752906500737, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_b... |
PO_1002026789021265804417184 | 10020267890212658044171844053682510843121826293909945035600779562842057417980356533272389912891243279070171072302426199241326326816030162364421905359720751 | 2025-05-27T14:08:14 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.040223 | CO_8251805926228348374421108 | 8251805926228348374421108082151432348078843266748145729984962503609084513311961190951535767883969749275872546226339148215792449356775880454487786791234247 | 70428766933477444234467845632538267443894500245985641363406629286097354150442158804615596989446707042816986353557578799952929175879235356322339900781171 | [
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[
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[
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5.542611318311970... | [
true,
true,
true
] | Er3Ho3In2Tl | Er3Ho3In2Tl | A3B3C2D | [
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67,
67,
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81,
49,
49
] | 9 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/3963/MD_1019230611438764532223963.json | data/MD/7999/MD_1689714369180141696997999.json | null | {"alex_mp_file_key": "57850", "alex_mp_id": "alex<agm004505021>", "alex_mp_split": "val", "chemical_system": "Er-Ho-In-Tl", "dft_bulk_modulus": NaN, "hhi_score": 3409.1762609433563, "ml_bulk_modulus": 56.457218170166016, "space_group": "P-62m", "hash": "168971436918014169699799906388094624159098456446349448978703896403... | {"dft_mag_density": 0.0062914731655182, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "101923061143876453222396387794569722258296092512346209496128280623444673828467462387... |
PO_1002078586297256521206479 | 10020785862972565212064791429135493746898274008261536001183439605068446266779977337662209759452390036931303331376260492151697244257369026877383642152132748 | 2025-05-27T14:13:49 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.041331 | CO_5984336289073910085628142 | 5984336289073910085628142329219842928688478916680975435301021406608446766146990615967318714300582399762850477333503173373328532099746504251346285142297334 | 1461978380308769239554557740131749433754185216221292640793732022367640800777371852309083103400166115075464406676721718261981191399196071138363604466816077 | [
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[
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[
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[
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true,
true,
true
] | Au4BaCa2Tb | Au4BaCa2Tb | A4B2CD | [
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0.125
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20,
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79,
79,
79,
79
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1,
1,
1
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[
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true,
true,
true
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0.5,
0.125,
0.25
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58,
69,
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7,
7
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1,
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1
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[
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true,
true
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49,
83,
83,
83,
83
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1,
1,
1
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[
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true,
true
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0.2,
0.4,
0.2,
0.2
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56,
3,
12,
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80
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1,
1
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true,
true
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0.25,
0.25,
0.25
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66,
69,
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77
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1
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true
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31,
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47,
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47,
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47,
47,
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47
] | 18 | 4 | 3 | [
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true,
true
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62,
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32,
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52
] | 12 | 4 | 3 | [
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1,
1
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true,
true
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17
] | 20 | 3 | 3 | [
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6.803680207005707,
-2.346037312065144
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[
0,
0,
7.3726341
]
] | [
[
2.0845007,
1.6383971562315331,
0.9741534681674487
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[
2.0845006999999995,
5.165283050774173,
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[
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1.8276807103873896,
5.207737154064846
],
[
-3.0469209280462317e-16,
4.975999496618317,
-0.1811403661299899
],... | [
true,
true,
true
] | Br2Ca4PS | Br2Ca4PS | A4B2CD | [
"Br",
"Ca",
"P",
"S"
] | [
0.25,
0.5,
0.125,
0.125
] | [
20,
20,
20,
20,
15,
16,
35,
35
] | 8 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_val_agm004813498"
] | null | data/MD/9664/MD_1150765668583241853469664.json | data/MD/9075/MD_5227692299306767720919075.json | null | {"alex_mp_file_key": "44330", "alex_mp_id": "alex<agm004813498>", "alex_mp_split": "val", "chemical_system": "Br-Ca-P-S", "dft_bulk_modulus": NaN, "hhi_score": 4001.407610247994, "ml_bulk_modulus": 30.019092559814453, "space_group": "P2/m", "hash": "5227692299306767720919075268168426531916401377659884058125208677967300... | {"dft_mag_density": 1.4809574850543483e-06, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11507656685832418534696649349115391760914912658063404341919834247963145070851073... |
PO_1002270954789823525367708 | 10022709547898235253677083986304408070746319417401812667125012567329690974028541306856243601656375519683027474225941392121118949105779268722674867842886727 | 2025-07-10T08:51:22 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.072684 | CO_1186430187639930131809573 | 11864301876399301318095736665648608078320170932062631694595605388102091617741428701312517731049701150178767599798894272990371544804649764459410806451827570 | 7667169340743040326716661340016112229541352476590140795972559616549640752360019381825637718395625637433636766843302734058299857004315399638055359771096616 | [
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[
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11.481553670453078,
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[
0,
0,
12.34699757
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] | [
[
3.2751116325000003,
1.1405788045937124,
7.575810087962656
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[
1.0917038774999994,
10.340974865859366,
0.49326646723132306
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[
3.2751116325000003,
1.5780830627597169,
11.576291082338678
],
[
1.0917038774999994,
9.903470607693361,
-3.507214527144697
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true,
true,
true
] | Au2Se6Tl12 | AuSe3Tl6 | A6B3C | [
"Au",
"Se",
"Tl"
] | [
0.1,
0.3,
0.6
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81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
79,
79,
34,
34,
34,
34,
34,
34
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_val_agm003578100"
] | null | data/MD/0944/MD_9388557579791618641200944.json | null | null | null | {"alex_mp_file_key": "50764", "alex_mp_id": "alex<agm003578100>", "alex_mp_split": "val", "chemical_system": "Au-Se-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 4.499624740345294e-05, "hhi_score": 5191.100875154219, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "m... |
PO_1002231517641720417907976 | 1002231517641720417907976210116325849395079293363001538776253306057652782609049808013206947932496083245611587212084497235281483105687350445466123040348403 | 2025-07-10T09:05:36 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.013734 | CO_5698334139489473414175013 | 5698334139489473414175013595270829742574312640855643441467587665359560346125477742352306428232557493112498934403669885453953861994631565298031699608456666 | 11318449618605932140782728082316443390347364481613714282801159941083347611471225152899454846128854780444742673363894565591168214236013146689757410201851067 | [
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[
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3.39198813,
2.0769937030751582e-16
],
[
0,
0,
17.00117074
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] | [
[
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[
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0,
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[
0,
0,
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[
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[
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0,
0
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[
1.695994065,
1.695994065,
1.5370540851048529
],
[
1.695994065,
1.695994065,
... | [
true,
true,
true
] | Dy4Rh5Sc | Dy4Rh5Sc | A5B4C | [
"Dy",
"Rh",
"Sc"
] | [
0.4,
0.5,
0.1
] | [
66,
66,
66,
66,
21,
45,
45,
45,
45,
45
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_val_agm003647449"
] | null | data/MD/1435/MD_1198234667200173297881435.json | null | null | null | {"alex_mp_file_key": "51361", "alex_mp_id": "alex<agm003647449>", "alex_mp_split": "val", "chemical_system": "Dy-Rh-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 4.375681465077938e-05, "hhi_score": 5236.5510276217, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_... |
PO_1002271404809404241736773 | 10022714048094042417367730798502118510371847751014609952073069301256437305463529680675910721542254120610619837175305225291678555643376512412778582960910657 | 2025-07-10T09:05:37 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.014679 | CO_1148736405764756889588779 | 11487364057647568895887798828345573043398785038059126375711551469201377734693724275746088952523518483624903658304240145092559393734342020007144028505740403 | 13227212307031614549297690599928130383460819432409277844259709781127254380245210021723483320202987323538721910719834054059291064702503035435815386638933284 | [
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[
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[
0,
0,
4.01276398
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] | [
[
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[
0,
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[
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2.00638199
],
[
1.552157055,
0,
9.504220845898661e-17
]
] | [
true,
true,
true
] | GaMn2V | GaMn2V | A2BC | [
"Ga",
"Mn",
"V"
] | [
0.25,
0.5,
0.25
] | [
25,
25,
23,
31
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_val_agm001230203"
] | null | data/MD/3918/MD_2127512899160386759673918.json | null | null | null | {"alex_mp_file_key": "47654", "alex_mp_id": "alex<agm001230203>", "alex_mp_split": "val", "chemical_system": "Ga-Mn-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0418583980282316, "hhi_score": 2183.7879481439686, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_b... |
PO_1002273792453213026136792 | 1002273792453213026136792562272759187543074448991851974494548805392755396012205408450015307072685318334688254750832652520168461822778522798186664202341036 | 2025-07-10T09:08:17 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.020406 | CO_1240529772453466849587470 | 12405297724534668495874704222348795621282177471436649304415191502189791800359114233437588868690662269968442556535875681627039422842921689601185854286331707 | 3644822880464250593634737349560174886227090947959997890834987170540574472144939953596898196522352091808986654978969547224077294262519649007491792728423352 | [
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[
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[
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] | [
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[
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[
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[
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0,
4.345365386365461
],
[
3.0811901394242414,
3.0743902... | [
true,
true,
true
] | Ag4F12Rb2Sc2 | Ag2F6RbSc | A6B2CD | [
"Ag",
"F",
"Rb",
"Sc"
] | [
0.2,
0.6,
0.1,
0.1
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37,
37,
21,
21,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_val_agm004956779"
] | null | data/MD/4404/MD_5300871312026349167604404.json | null | null | null | {"alex_mp_file_key": "1556", "alex_mp_id": "alex<agm004956779>", "alex_mp_split": "val", "chemical_system": "Ag-F-Rb-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": -1.477326234050948e-05, "hhi_score": 2582.035469352947, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", ... |
PO_1002229339903902647707164 | 10022293399039026477071643016169518930868257549942043717517169975532304533762275710207927827778198864148488316490159568049484048762976368231171388928978730 | 2025-07-10T09:10:12 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.046354 | CO_1043868543371918654893664 | 10438685433719186548936646193219149478593208325220182973189707270497970257182300751553935727618129952888591447137294480927904181729922478890918439453861495 | 4433036568568418943444236320396558720692837961994875673593165246105778042614954126768854759180402564377266688166276260744892584852213974553801155142445827 | [
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[
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4.5001198,
2.755528654424814e-16
],
[
0,
0,
13.92863768
]
] | [
[
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1.12502995,
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[
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3.37508985,
3.963604190448768
],
[
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[
1.9575337971727444,
3.37508985,
12.068560059197305
],
[
4.19294221272705,
1.1... | [
true,
true,
true
] | Ce2Sb4Sn4 | CeSb2Sn2 | A2B2C | [
"Ce",
"Sb",
"Sn"
] | [
0.2,
0.4,
0.4
] | [
58,
58,
50,
50,
50,
50,
51,
51,
51,
51
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_val_agm003395059"
] | null | data/MD/1651/MD_1277956759191119076791651.json | null | null | null | {"alex_mp_file_key": "20126", "alex_mp_id": "alex<agm003395059>", "alex_mp_split": "val", "chemical_system": "Ce-Sb-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0048997035154774, "hhi_score": 2644.2053534624897, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_... |
PO_1002140473142412674784039 | 10021404731424126747840390675616154979539640087018864892849623917301856929923567184143472811620603967632124537818676899708063140410402738161623998251343785 | 2025-07-10T08:51:22 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.067293 | CO_8783569594214197500323846 | 8783569594214197500323846610162049472451069534132440762086275604843052885779304139341799839442354863720527285363280589955256141707952124759728241305994188 | 2391466026423660058257811815451330337942560548799788130889681477441418256786164171871986201927642155925470950699753212071570946107731501757579901095735287 | [
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[
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4.996863418828249,
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],
[
0,
0,
6.22933861
]
] | [
[
1.5165823618350024e-8,
1.482884528542167,
1.5371356115867008
],
[
1.6276597110912119,
3.513978890286082,
3.289520669306704
],
[
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1.3911109857133808,
4.668252795770337
],
[
1.627659727299065,
3.605752433114868,
0.15840348512306848
... | [
true,
true,
true
] | Al2Ru2Sc2 | AlRuSc | ABC | [
"Al",
"Ru",
"Sc"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
21,
21,
13,
13,
44,
44
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_val_agm002047130"
] | null | data/MD/0134/MD_5869589817643247631170134.json | null | null | null | {"alex_mp_file_key": "27121", "alex_mp_id": "alex<agm002047130>", "alex_mp_split": "val", "chemical_system": "Al-Ru-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003326022779491, "hhi_score": 5998.834957689389, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_b... |
PO_1002197224641161205382426 | 10021972246411612053824267524881408328253316156247494844841681368870789362153557350113771249981065874653730622681923921386145239992035413700916151650296202 | 2025-07-10T09:08:18 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.063165 | CO_1215485184939712359196825 | 12154851849397123591968254884499445257918823098367382268310855428004031855224613988829101712336676102824447372771584104429413932699455949198808267685960191 | 11139278179327520097939614466875661042942781560138822677725398898396476416528636280704438862066895161948298429649269981651413845664278971592331320833059348 | [
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[
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3.70257922,
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[
0,
0,
11.88276935
]
] | [
[
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[
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[
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[
0,
0,
0
],
[
0,
0,
7.810133387590877
],
[
0,
0,
4.07263596240912... | [
true,
true,
true
] | Ce2Hg3Tb | Ce2Hg3Tb | A3B2C | [
"Ce",
"Hg",
"Tb"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
65,
58,
58,
80,
80,
80
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_val_agm003434715"
] | null | data/MD/6376/MD_8040367650730407111746376.json | null | null | null | {"alex_mp_file_key": "33212", "alex_mp_id": "alex<agm003434715>", "alex_mp_split": "val", "chemical_system": "Ce-Hg-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0167423198586774, "hhi_score": 3100.0000000000005, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_... |
PO_1002163991831347878421451 | 10021639918313478784214514854417748941787013125703733568182219706903414928189681023525637174279487774816104746407415460021076260586070412150327840863624205 | 2025-07-10T09:08:19 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.07373 | CO_1156397731355780992163573 | 11563977313557809921635733043695107465734845469376656611472602179092798901851756845109303710083903375521490490590518907385286062411952255880931586476669546 | 6336638380794833367444913380118285326393110511713146934325549586635878239863423022895749446514794535031982119645091182807652743508872337496524767498760799 | [
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[
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5.67171642,
3.4729246797122426e-16
],
[
0,
0,
8.10286417
]
] | [
[
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[
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[
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],
[
3.7629855807469794,
1.417929105,
2.82401072128302
],
[
4.407302570748411,
4.... | [
true,
true,
true
] | H8Ni2Rb2Sr2 | H4NiRbSr | A4BCD | [
"H",
"Ni",
"Rb",
"Sr"
] | [
0.5714285714285714,
0.14285714285714285,
0.14285714285714285,
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] | [
37,
37,
38,
38,
28,
28,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_val_agm005053597"
] | null | data/MD/9973/MD_8733498922174004418259973.json | null | null | null | {"alex_mp_file_key": "25827", "alex_mp_id": "alex<agm005053597>", "alex_mp_split": "val", "chemical_system": "H-Ni-Rb-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0038294435897514, "hhi_score": 3726.388939223716, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml... |
PO_1002192941015358446701814 | 10021929410153584467018148922435157099693300909899605473168483798778679454729191302479111662447246186324198861634083843273601492802250305146129416167092600 | 2025-05-27T14:19:22 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.032034 | CO_2488726813561554093680834 | 2488726813561554093680834392087859735674338865172599657418156770360795130742102809497330749448738779554242964286203635280578060810639888069074324572370141 | 1864251824742734542090180389347382307015493358959670911751763197073359015480514527644601593650923544300027483027819451461236184811180485997598483221531587 | [
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[
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],
[
0,
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]
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[
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true,
true
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0.6,
0.1,
0.1
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20,
20,
73,
81,
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8,
8,
8,
8,
8
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1,
1,
1
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"alex_mp_val_agm004952203"
] | null | data/MD/3653/MD_1270874815585594228553653.json | data/MD/6504/MD_4706731182423570480736504.json | null | {"alex_mp_file_key": "58270", "alex_mp_id": "alex<agm004952203>", "alex_mp_split": "val", "chemical_system": "Ca-O-Ta-Tl", "dft_bulk_modulus": NaN, "hhi_score": 4212.54255378225, "ml_bulk_modulus": 110.82675170898438, "space_group": "R3", "hash": "470673118242357048073650481865070895479509466720016798372125111348176803... | {"dft_mag_density": 5.96659305890146e-08, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "1270874815585594228553653933141222654071759226484767626375701718595937880516984899... |
PO_1002143250612990938266140 | 10021432506129909382661409781544486647967236302409943833025768837410087484505113812273710508219864015263507589355537468135051361587372255605758820206669108 | 2025-05-27T14:24:51 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | 0 | unknown | null | null | null | null | null | 0.02165 | CO_9405110471124191950908173 | 9405110471124191950908173250453033288739740936955765448165858285674937901491058865196531032282142330056622269921670739711302557661111279079073019295637235 | 6690440015392225456548798145234697520093075992472540136679303953178372874363159029689622778037301247378777485323661268445993149317654953267909071662297592 | [
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[
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true,
true
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50,
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50,
50
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PO_1002111526243870324084663 | 10021115262438703240846630427980849744289477124085881070617863803491944748128113564588538846018132438008862964238599327870206075984315489710113157390129038 | 2025-05-27T14:24:51 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.060605 | CO_6614188141781411805832784 | 6614188141781411805832784896494002725372376584926881565957409700671671919873197356165257584130435031869760907118083400514821960781271602946162047170557755 | 2049277775266563545521783041856129718629877594885303394874186351811136525240746731805424488332767884204435245743195220867910834957978186849615012049862936 | [
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[
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true,
true
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0.2,
0.3,
0.1
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67,
67,
32,
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44,
78,
78,
78
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1,
1,
1
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PO_1002364883374552092285857 | 10023648833745520922858571905801035544070284846804336240470259492075731151415764160608583913630351993791093499772932184702226513406179598619348158090037873 | 2025-07-10T08:56:18 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.06208 | CO_1070363482254869122574261 | 10703634822548691225742619356804342258511701328976926053221685617375172203527995608001094565034947422459106527909629581210044531069729249510106759502858898 | 4290298460348673473765417570460745828535692075345884092351241449785455558581798653346088675786614755940108527972023775960932484226899177201947963908415137 | [
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[
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1.6... | [
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true,
true
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0.16666666666666666,
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PO_1002325609712192333561526 | 10023256097121923335615260822642827368255689810576266317208367068817108236445533538711522614326442725039411675470876999013810584975915433374513857729218289 | 2025-07-10T08:56:20 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.008238 | CO_1321557952304838874061006 | 13215579523048388740610061495562862114536147768526081313975756502392927715207374575125219536072955459965265885790999741088322841397134099605621871728893142 | 5672963659880280273961976395736368314385424761871594487199748735105274370045171943146538077960514253295444286684057378299222204506749423226219535130906997 | [
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[
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true,
true
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68,
16,
16,
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1,
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PO_1002397412498675032001463 | 10023974124986750320014631165810001655545419255751300971844786677225249081267626771300267470608375635682701289924422813873587739028786255882989662241970594 | 2025-07-10T09:08:18 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.063516 | CO_4346116998105163778622608 | 4346116998105163778622608172708947661086297718630920766042616555063097138166029334696577918356838004833174548489284938527891945915297712350709040137189657 | 9460582394787058732152979923396658471545225175784038952443782955784163775506768717655394458369275698398005543833504752671793967624411707251834257873465614 | [
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[
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[
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true,
true
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0.2
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59,
22,
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PO_1002356722879561896491418 | 10023567228795618964914187024572164314620146199717844977105103116240074503606548275369181247836310039710410970574800675888762080664339507858870560755391300 | 2025-07-10T09:10:11 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.04602 | CO_2384226839547334866876791 | 2384226839547334866876791987504114850608655272185440303566228137885423798583295162662212596108991523780139189121752338482088025354849970969326830501830713 | 9708432762426383080767467684199473052521697869747871346838510337560246698579874547609893524637158488785275954456607040430172728836577632386925878408036393 | [
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[
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true,
true
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[
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] | null | data/MD/5673/MD_9120051621243791099615673.json | data/MD/3772/MD_6102772337015908233933772.json | null | {"alex_mp_file_key": "49996", "alex_mp_id": "alex<agm004796048>", "alex_mp_split": "val", "chemical_system": "Cd-Hg-Sm-Tl", "dft_bulk_modulus": NaN, "hhi_score": 3997.415220408348, "ml_bulk_modulus": 37.963905334472656, "space_group": "R-3m", "hash": "61027723370159082339337729269936975320383807929952445113970666488161... | {"dft_mag_density": 0.0043501816244689, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "912005162124379109961567391894523295999938095127940352805146520910098392825429918702... |
PO_1002358190487024579243016 | 1002358190487024579243016327413236836682857559869486120588611668091562988323270539121754687620416519604515807197906976231527118041113263326241051924184592 | 2025-05-27T14:08:16 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.082493 | CO_4880352706063194107075533 | 4880352706063194107075533845559652965088791386471101811638057219956522143975363854000848386279627900290097496741608873517653109059646732879507287327065367 | 1821752195174443157080207863005793205782433698263359472374342773029385690489339859306258517682692990824803284130697667117873092367600741248851228981924640 | [
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[
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[
0,
0,
2.566401845
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] | [
true,
true,
true
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"Bi",
"Cd",
"Er"
] | [
0.5,
0.25,
0.25
] | [
68,
48,
83,
83
] | 4 | 3 | 3 | [
1,
1,
1
] | [
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[
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true,
true,
true
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"Rb",
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0.6,
0.2,
0.2
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37,
37,
23,
23,
9,
9,
9,
9,
9,
9
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1,
1,
1
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[
1.90261584287542... | [
true,
true,
true
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"Te"
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0.5,
0.16666666666666666,
0.08333333333333333,
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68,
68,
68,
68,
68,
52,
52,
52,
78,
78,
34
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1,
1,
1
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[
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[
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true,
true,
true
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0.6666666666666666,
0.08333333333333333,
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11,
25,
42,
9,
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9,
9,
9,
9,
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9
] | 12 | 4 | 3 | [
1,
1,
1
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[
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true,
true,
true
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53,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 20 | 4 | 3 | [
1,
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1
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[
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] | [
true,
true,
true
] | NdPdPtTb | NdPdPtTb | ABCD | [
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] | [
0.25,
0.25,
0.25,
0.25
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65,
60,
46,
78
] | 4 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/3465/MD_4627626620114223638663465.json | null | null | null | {"alex_mp_file_key": "52422", "alex_mp_id": "alex<agm001302938>", "alex_mp_split": "val", "chemical_system": "Nd-Pd-Pt-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 2.3850998225407624e-07, "hhi_score": 5898.151425563654, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details."... |
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[
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[
1.653585577499... | [
true,
true,
true
] | Al6Mg2Sm10 | Al3MgSm5 | A5B3C | [
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] | [
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0.1111111111111111,
0.5555555555555556
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62,
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62,
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12,
12,
13,
13,
13,
13,
13,
13
] | 18 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/1762/MD_7761542643312129839951762.json | null | null | null | {"alex_mp_file_key": "28902", "alex_mp_id": "alex<agm003567971>", "alex_mp_split": "val", "chemical_system": "Al-Mg-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001021155218446, "hhi_score": 2827.9309285234967, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_... |
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[
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] | [
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[
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[
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true,
true,
true
] | DySe8Tb3Tl3 | DySe8Tb3Tl3 | A8B3C3D | [
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65,
65,
66,
81,
81,
81,
34,
34,
34,
34,
34,
34,
34,
34
] | 15 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/8440/MD_9328507402386587401848440.json | null | null | null | {"alex_mp_file_key": "30146", "alex_mp_id": "alex<agm004690829>", "alex_mp_split": "val", "chemical_system": "Dy-Se-Tb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 3.389481876147182e-07, "hhi_score": 3804.1502416570574, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details."... |
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[
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[
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true,
true,
true
] | PbSe2Sr | PbSe2Sr | A2BC | [
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0.25
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38,
82,
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34
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PO_1000031458705106967904566 | 10000314587051069679045667213232040501269053028990127698380344673425544258300307051590557289541109140591527150544791643704748939117549228207306901750467288 | 2025-07-10T09:08:18 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.032664 | CO_1291022213978878684738450 | 12910222139788786847384502861257835521897495760280384139012391596424177547532495355944956276323897517160943958369458950433788850468541756566204308885370051 | 5218136825051872123290412879418141735849166155909080280038659009339168409057869154758014623916434450962090257802674951210966244197475172690294011262654011 | [
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PO_1000283443608032060866255 | 10002834436080320608662552457151203502566850306419519700784126584061324425531777128639295602894407894130849066212640380118318631802671879287894169111021543 | 2025-07-10T08:46:22 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.07392 | CO_1239588470237704812949196 | 12395884702377048129491960423209634640805901939457647918448840663451072595624705260803015551390766308213439947693842287358564319422940048657767638852573197 | 10648095688078937290475429024968890298416597023663528250279764996863738067049440905264305130799720689790527374246214183723459007532373892272394855482799288 | [
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PO_1000201848267428024088359 | 10002018482674280240883590209561232427319646086865730774235658757717105845667291111658322135339336921377992023144436895919382537964357888199903333737652906 | 2025-07-10T08:46:22 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.003105 | CO_4073364722092272892122635 | 4073364722092272892122635748784391841366685381733975506181078888242688366934326326889187395597822546532039432485805762579984311239063559889711711294220364 | 3298817048958040923116579869233324350245286667429609829173560743350515704801474160998081467980463723220393024210092954153892349295114224686342139509297975 | [
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PO_1000260351137403248907228 | 10002603511374032489072281233731711610426266989575875641828169050136898362629579428117753008665958270626319680990758030009312241671754672071225559350501823 | 2025-07-10T08:46:24 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.046105 | CO_1151751082511186629377491 | 11517510825111866293774916156830658645805389659739776052858811106236702887161485060031273335155865631061351830801259660613279797953734908949340688181754264 | 9586273311366163687472544880516741247033098188187947377980376975948616635496354685127483070392534512324118123516082762834280499475040593219775820971323485 | [
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... | [
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PO_1000289851398934757807488 | 10002898513989347578074886553201096352465430762069595888581498462768239330604839306376924324261233812850410462092800331599132782138433632215491665247203530 | 2025-07-10T08:51:19 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0 | CO_1074471436890411214983683 | 10744714368904112149836836131375581538661177091688882772603574214212005589927199753968997410035802285334650453141454315563619904692723169778583358069245216 | 9412715508082336119590956710439847959664621322652004997943070380192519060403499768238316797661807234424160181139592332965714765803594980831971619063754241 | [
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PO_1000296469802704563901505 | 10002964698027045639015057171262661063947400259149661930661264284584779345822441815320962756583510414541776153372677667526207631011720639268640931586261111 | 2025-07-10T08:56:18 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.054952 | CO_2722209374111952802626965 | 2722209374111952802626965061833549103497431300400250015771719308093441522971102061193843534023479645682299654984788727211048880882148699338554706770489015 | 5349797796354834694639658810445383124172207745508023633240723083278053742114397859838993911499174047636101679936664324289245548825428702103990901447403069 | [
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true
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PO_1000224533471105293425802 | 10002245334711052934258028892281040918262912386215689419671953636571580560751336489052257220968781184521253498350807689486291293231796598400664595366335227 | 2025-07-10T08:56:19 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.035144 | CO_1170171068251230886881126 | 11701710682512308868811264258893884901211121680652998611988251780083123603478820128719827788821503664477100975914542150085798197533220072266660478710894967 | 10158726918152444132574061181668504705421389885234084980418801202594655407523121891257603254171493359765721149727761348212509939718102218305715149262101799 | [
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2... | [
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] | null | data/MD/3739/MD_3925272918535614390033739.json | null | null | null | {"alex_mp_file_key": "32561", "alex_mp_id": "alex<agm002915699>", "alex_mp_split": "val", "chemical_system": "Ca-Cd-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -1.7837337912134578e-07, "hhi_score": 1518.6061791477769, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.",... |
PO_1000279943496761544776693 | 10002799434967615447766936295247315154143312251947948870901120264636173616448228315261165616072177592117325810693618586505363893852967271319287393961405172 | 2025-07-10T09:00:49 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.035734 | CO_7821811430592625512092279 | 7821811430592625512092279982350315245132888514011475864776285098800939997503370522334404010944892798010913077093051783066908767898563913552352320789232381 | 9957468348107623659650818429870144104530273016868589122242404485650320319759680420120676647136673098388217533987715183938647425408960673803673420342405465 | [
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[
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PO_1000236292655638477433528 | 10002362926556384774335282143835753536310595391661795383782034002121133391813472445447759614344434492684551084882066946360135881764414080865138181204603908 | 2025-05-27T14:01:06 | DS_2dgg8tui3p9x_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.034385 | CO_4151915444284348125230099 | 4151915444284348125230099952390302456298303906404386166752841927056566822115694756076137509367088219199772936042902684134433284792388685695918631650172870 | 7159339541598091833278549766617955487892832290708884854206485208878324403664203745374513239755305909221945944689720688140944411623849189197676472177551070 | [
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[
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true,
true
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[
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[
2.41437012,
2.414617575,
2.4146175750000003
],
[
-1.478526842194347e-16,
2.414617575,
1.478526842194347e-16
],
[
0,
0,
2.414617575
],
[
2.41437012,
0,
1.4783753197075056e-16
]
] | [
true,
true,
true
] | DyHo2In | DyHo2In | A2BC | [
"Dy",
"Ho",
"In"
] | [
0.25,
0.5,
0.25
] | [
66,
67,
67,
49
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_val_agm001209424"
] | null | data/MD/8158/MD_4613550723059385670938158.json | data/MD/2871/MD_2253713113250071199652871.json | null | {"alex_mp_file_key": "34095", "alex_mp_id": "alex<agm001209424>", "alex_mp_split": "val", "chemical_system": "Dy-Ho-In", "dft_bulk_modulus": NaN, "hhi_score": 2891.989059430681, "ml_bulk_modulus": 51.62541580200195, "space_group": "P4/mmm", "hash": "2253713113250071199652871455506943090940629517700804664226742911079800... | {"dft_mag_density": 0.0067521499400999, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "461355072305938567093815894985819017521349124672286339564516861736218977588564091936... |
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