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PO_1002451433846602660222558 | 10024514338466026602225583625627117485451072158751766921323066377182063567992696539099039345858524041464004628387522825394284692106305521963774049015031461 | 2025-07-10T08:13:10 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.07135 | CO_1161864603750313816136562 | 11618646037503138161365623895975073908420218292101971823402693921820265428970944592775669850184550795464919653232038107761966118753802391785960759799551412 | 12764264089164727150404806574481628852491375071532133651209125936100837588023500421559728038782905739735413357589022039143508591904261060744141303704378049 | [
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PO_1002556397372367808002577 | 10025563973723678080025771946146276017942497075939399404113657578912263333922054084759998370522931317947648349548361548698677408932422017855148661809103742 | 2025-07-10T08:25:09 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.071406 | CO_1185672806825726531507686 | 11856728068257265315076869856175422340302407927165566260252225042356253539937636232845200550484076412935254794860919242257539922062007167716629664542353190 | 4327776938888223153614978314707865049236052434859721589827056843463415269102307779057884004033583911073603683847908509458012238319409989453761461085967542 | [
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true,
true
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true,
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0.2
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53
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true,
true
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77
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] | null | data/MD/1777/MD_8320886780494827217671777.json | null | null | null | {"alex_mp_file_key": "38954", "alex_mp_id": "alex<agm004448058>", "alex_mp_split": "test", "chemical_system": "Cd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 1300.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.95405197143555, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "8320886780494827217671777890601608679901189660478857424555963304159233967262666654414420693009560502130161853041507900755416092642221245945750265519217820", "id": "MD_8320886780494827217671777"} |
PO_1002691180882435769838177 | 10026911808824357698381774643272179487616557950390013960727980275282073538496928012209264358148301078218573355567371551251569429414078461934550178682474103 | 2025-07-10T08:16:57 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.034188 | CO_9946072426193468801028308 | 9946072426193468801028308572041842002648119057196528486579527672383700781346650374342919962672123559615193056140905522346504938831509457998647137274385922 | 7958373646198447608145231509973702522619818890205106259668344017041341260291748724963217845158727889707878357949735132823754514947844491125357978719455600 | [
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true,
true
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0.2,
0.2,
0.4
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] | null | data/MD/2367/MD_5313590732773524349742367.json | null | null | null | {"alex_mp_file_key": "507296", "alex_mp_id": "alex<agm004993016>", "alex_mp_split": "test", "chemical_system": "C-Cd-Co-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 1.3394044540507303e-05, "hhi_score": 2547.2111481691127, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 79.62179565429688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "5313590732773524349742367767351417605942002166788518117674482995109356521668165240541529481673707949823047254054975018983667870432940213015877202126185338", "id": "MD_5313590732773524349742367"} |
PO_1002655840150548316536387 | 10026558401505483165363874030605907356038404475128175368941106285098846377186155452857432661506231628411312642926762695104510592202038732110745506293244924 | 2025-07-10T08:21:10 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.093947 | CO_1111801004094054325362318 | 11118010040940543253623182459383742198071785727482710927971550814636863718796871857564767404833314651068263365382066615643673329378695146053196131428529739 | 8281389404460934729373417365426212609786537369013581812545054768914806855515730119628906810603460506841150363116802774493328484759115183847864413053051851 | [
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true,
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PO_1002646647429807472429459 | 10026466474298074724294590970049550558309389755157163962069013316641722661678729792767956157996364901468496869348099394934677194087784268597090824434108195 | 2025-07-10T08:24:20 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.025469 | CO_9307201426531426272558122 | 9307201426531426272558122638856836007061933021208569393199688268821900465695074577109418689638453359770518015598689759432620052060692040353570701106461776 | 13295992466543522745814541468074749573990213926847979044684934695391909455511532070213283899085927869431612426784218303907169978834710820244877691299939504 | [
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true,
true
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0.25,
0.5,
0.25
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62,
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78
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PO_1002613303704376280378200 | 1002613303704376280378200477210628265918479037437850827408939287493805722816477920925930798902123970063332790349102450632113970812630282486291296665476728 | 2025-07-10T08:24:22 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.041957 | CO_1591883727485547466698649 | 1591883727485547466698649854192168037701137939191044144109711942392644225331514811370393031207485385722630447910672882508480976607503060904208761714309832 | 12145671393654270204040044845948180162958936973057944837860410311631930751266716535829848444801312720294477891721197477846630478271010260997302788488071722 | [
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[
2.1... | [
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true,
true
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PO_1002631535790834584102131 | 10026315357908345841021319542083808671892560313756166133363685379562615213718749198887468894590596268036944915738077896974588216384696945057435778226071021 | 2025-07-10T08:24:23 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.023325 | CO_1003304264532548618825439 | 10033042645325486188254392326985372453309444845993124728003137112133952532512589905269709894335986481360601712231560161793645857621772891569379267260465489 | 4159554220671689259215918486561703080894567925906543018817995055559000384434395465730362553022945717872694988550828895953438279139323768395560708662556959 | [
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[
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true,
true
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0.4
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47
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] | null | data/MD/4098/MD_7332063053509712026564098.json | null | null | null | {"alex_mp_file_key": "305100", "alex_mp_id": "alex<agm003643475>", "alex_mp_split": "test", "chemical_system": "Ag-Dy-Li", "dft_bulk_modulus": NaN, "dft_mag_density": -2.1618223739476906e-07, "hhi_score": 1885.1792408220888, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.43376159667969, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "7332063053509712026564098074726939600589931207933651167798770566181698390724458862050951392999104686954681842557830369314025507308522744747087740155536396", "id": "MD_7332063053509712026564098"} |
PO_1002732120270409836222768 | 10027321202704098362227687897870598739144187165653100902144316453683915073772685842704476154923806023285173604932020721000436939938597539340349776749528927 | 2025-07-10T08:13:06 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.087931 | CO_5537416177290825528803588 | 5537416177290825528803588021292611478447969598743454498024581447634461596196372494530935792288641999002918111894146917308286237131864807246691466246585565 | 1121193418897070949412760060563350760567942677823073819390375833913537007403921300621838082512746244282570193948082881318331453284099041845453636138307638 | [
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[
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... | [
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true,
true
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] | 14 | 3 | 3 | [
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PO_1002791876465236360099715 | 10027918764652363600997157825944244443428617763503238941507253635364580168220270943902915213200444974275695848934255559733235342562147540783843216198430499 | 2025-07-10T08:13:09 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.077657 | CO_1244472746937513157476648 | 12444727469375131574766482505906493917032781991220439481218449075979597282995187716954522869526602611936720856138466545960286029794481023966237294166808909 | 728553636527355654075503768677536123303731554805177577157155629412496734974991989580157945193296051406011337848940457081606901699146363779084137387133079 | [
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true,
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29
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[
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true,
true
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0.5
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PO_1002727584888529950319992 | 10027275848885299503199926099399037223555789762607647775057113311873441716553346576481129133266101272472898612092740418819649140550343574426052467170192554 | 2025-07-10T08:23:33 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.012915 | CO_1667832918903784308635285 | 1667832918903784308635285542150170180858551266004555999486361935361744418011934433808475221469177482435736983937128115644646086782790551616481119982807712 | 3047417942770746378355552186011511084113105011484744366655373758792907641593847853459365166811157861106301434324969072064910718140602223640540264130651729 | [
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PO_1002713420695413506590763 | 1002713420695413506590763779715708103111718941333353833941755604818803309673578099273411841271146829448182768796231877909134813267666781978457879065710976 | 2025-07-10T08:25:06 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.055394 | CO_1032320723881942813505894 | 10323207238819428135058948076701650907533576259410616919000562000552920804110669696481947200386759994267493499741072238290444356203966681627480542347865864 | 12963545838236227355442475378043177482816131507500140170445866400332945558771918582347326256985860128864331763713185274929217183364050949405764195786250707 | [
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44
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true
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46,
46
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1,
1
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PO_1002995956458497034110160 | 10029959564584970341101607378834070009419883372952767103659804622216243303543576745008350470724575665430082756737133981752896135978615694189338838059498540 | 2025-07-10T08:07:32 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.061617 | CO_1068714866522507124660097 | 10687148665225071246600978066692289206096970910558398101943378429366057590184285718549148867980961507575875838284943103027683441177237163911903174089931743 | 6587239528964936628681000085356711611650230996343535133058682717868753229494436327239325213585999535637062350951858623560613902121423911936364187040464307 | [
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55,
47,
47,
80
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PO_1003098498564249789100090 | 10030984985642497891000905219113949864759123339856553823521296555428466237168513647588326480248645655490969348168349983057703653878900484732538724347289384 | 2025-07-10T08:21:11 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.038725 | CO_8743697587013074257145218 | 8743697587013074257145218253791868250622571974853941430468831357416301313881364274310013308754249984539546378011338985332009158447209324033800485958221285 | 896183879938135198127895437587769480253689563866446396514326614733098413589901619008423604232920352242352890529657619398028524779010815957668497047904795 | [
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true,
true
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0.1875,
0.0625,
0.5,
0.25
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38,
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38,
66,
66,
66,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 4 | 3 | [
1,
1,
1
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PO_1003133463192169056835208 | 10031334631921690568352085866751873209852124264738705400277174697769220965425775129357854952718958436233616190463893846745405294542499916758725353269466204 | 2025-07-10T08:25:09 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.051675 | CO_7104337772489355960502199 | 7104337772489355960502199269395469845672061694802103152979595965299751917402023149886042095058901100397845894845863538962522791684567821764113583498014608 | 1290809419197655049119068856288505525578503444873063472485784161164790367269029867942413455294785979530762868991426270636165965225014879835995740574126420 | [
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0.6666666666666666,
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PO_1003234571336583891564801 | 10032345713365838915648016724737667927913034413693819524677298570613297440820935298593205898236693521819911266472878425795078861068015479696793187990017748 | 2025-07-10T08:16:55 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.073847 | CO_9130074163711919206803881 | 9130074163711919206803881832801265047902480742066612746067708452082993630350902594806267519643222947524156876634142839104417360523462411053609451438927173 | 8334335752534321527350365433365547368415244976310680045892746960165303823718005825859014959022758878311127454377424828840599414753167411220936937797238348 | [
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[
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true,
true
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0.42857142857142855,
0.42857142857142855,
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PO_1003209324428921466563338 | 10032093244289214665633389977647173786905723450580969464032119050539380606730817402547779391313470115553799538241956831435387261814911951216846033256105613 | 2025-07-10T08:16:57 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.042424 | CO_4739324165904134526814802 | 4739324165904134526814802558081446701232462263196829576761419032804113880508466647233586253835791461179568506113295294155137920152581712452891319240383559 | 8023454945111625794473699086614517681472741708527360191629763300694227579274219174779967080079102249903912142894997691480677790367222095317682998687347441 | [
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[
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true,
true,
true
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0.5,
0.25,
0.25
] | [
55,
37,
79,
79
] | 4 | 3 | 3 | [
1,
1,
1
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] | null | data/MD/1122/MD_8730592594386881043981122.json | null | null | null | {"alex_mp_file_key": "74294", "alex_mp_id": "alex<agm005118064>", "alex_mp_split": "test", "chemical_system": "Au-Cs-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 2783.2024579693184, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.8049373626709, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "8730592594386881043981122351386103378494953744303277416320694402750982219183200467032270980232045546908195536813954073605957385449300692400539008297997225", "id": "MD_8730592594386881043981122"} |
PO_1003283170212974115063553 | 10032831702129741150635538652224833497792594367669633954855638836528904305343042595686314221637473815040461905633275234008340415890268411624541203644078075 | 2025-07-10T08:21:13 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.06104 | CO_1848740907961660960864669 | 1848740907961660960864669896149807050107451024836835283873905241057417119389544296769391837277152074052189482658367068058128360124991237216764768072429362 | 302160026810913976732970235199820199015838219343929523542949003364491769163504169476893078174396028818834492161493140051822320636373324435881838234788308 | [
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[
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true,
true,
true
] | Co9SmTb2 | Co9SmTb2 | A9B2C | [
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0.75,
0.08333333333333333,
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62,
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27
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1,
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PO_1003243411731540339070038 | 10032434117315403390700384994373606947073437473205040582853115356844809268935796094124052962392459653532239358157665846305672397894846703754077735238218645 | 2025-07-10T08:24:23 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.072041 | CO_9054908564933468205390126 | 9054908564933468205390126720291802966905952147235086435500772619185725062187934289729670547076181933728981121452265055403554205729905277776633185242503001 | 119855530628861962894300602726938220013390159684848749551270693980951681263514166305909154753191949777896038179766554845206408463758757205804140856856914 | [
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[
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6.046749450611... | [
true,
true,
true
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0.6,
0.2
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38,
38,
14,
14,
14,
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28
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1
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[
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4.76... | [
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true,
true
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0.5
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29,
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[
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3.835692567445772... | [
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true,
true
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[
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[
0.6585541446722053,
0.7049567806967459,
2.5257234802360546
],... | [
true,
true,
true
] | Cd4Cs2Pt | Cd4Cs2Pt | A4B2C | [
"Cd",
"Cs",
"Pt"
] | [
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] | [
55,
55,
48,
48,
48,
48,
78
] | 7 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm001074719"
] | null | data/MD/5482/MD_3361145340017067876415482.json | null | null | null | {"alex_mp_file_key": "457887", "alex_mp_id": "alex<agm001074719>", "alex_mp_split": "test", "chemical_system": "Cd-Cs-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 2.9883501833902245e-05, "hhi_score": 4343.215876110048, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.424144744873047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "33611453400170678764154829376036700155653259323923620013820487353946291581486983566018975686291806552719778629395968656990190448110254556452900636151150", "id": "MD_3361145340017067876415482"} |
PO_1000099980524641430163017 | 1000099980524641430163017785619504316379708751782189226961741610390061668949578302100515195899645097505716462112222515784430909073903240084173329080149112 | 2025-07-10T08:21:11 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.064061 | CO_4517457485734758200595383 | 4517457485734758200595383863897048881850628313285990436604852203629034741530552462016562229711552001040950770953260180142661133944278389522115785835537069 | 4825304753086679068806176823759024396082510413537358576808914993882969561827179765037609449952088868112984720936550116175647845880655552227927953269657115 | [
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[
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true,
true
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0.23076923076923078,
0.6153846153846154,
0.15384615384615385
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11,
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11
] | 13 | 3 | 3 | [
1,
1,
1
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] | null | data/MD/9607/MD_8514323576035398677579607.json | null | null | null | {"alex_mp_file_key": "200199", "alex_mp_id": "alex<agm003358333>", "alex_mp_split": "test", "chemical_system": "K-Na-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 4.578315518590672e-05, "hhi_score": 4155.674149444124, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.566248893737793, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "8514323576035398677579607085181468516090324684291728622389818551322733427543034169882942131753505548754472821881915635909171384976213876018374807542328266", "id": "MD_8514323576035398677579607"} |
PO_1000052463261577882774123 | 1000052463261577882774123963880936311521605658053899930625780738936117551651981624722148641936038331505276153427695732092896248935421815111897788805185786 | 2025-07-10T08:23:33 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0 | CO_1327111859383545982493556 | 13271118593835459824935561679022872227655608963871309776623327396650531781982320684087388532606266431745420176027826453679288662667828686697115958365453585 | 11443036238035832246375052455370517297955753650743256606319600976679794005291227183535718495325149410315668918610587689676050978238737892269715176358390476 | [
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[
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] | [
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[
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[
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true,
true,
true
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"Y"
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0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
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8,
8,
8,
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8,
8,
8,
8
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm005076539"
] | null | data/MD/1094/MD_9743146978874028515051094.json | null | null | null | {"alex_mp_file_key": "495887", "alex_mp_id": "alex<agm005076539>", "alex_mp_split": "test", "chemical_system": "Cd-I-O-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 2438.439313661862, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 91.77075958251952, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-31c", "hash": "9743146978874028515051094230949026233596173133362440427911979521445949332629625271735401941903357385856697960104901585041751725466787818022468560698898265", "id": "MD_9743146978874028515051094"} |
PO_1000007752169411447519205 | 10000077521694114475192059956600408431071285896885343509396913981470695342659479656065026738776144735646172640774582013079457744624973500384263279822239899 | 2025-07-10T08:24:23 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.091977 | CO_1112128470098265193776269 | 11121284700982651937762691208676783584558326334400785107922419536449000754632106158814165557776604260243157434018944400418288612374462048387654936091374566 | 5998005371068717827041193913110901610886112522101472418991725515102474287935254511214927770332363093588813134353055821210898825612897732035034832274658845 | [
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[
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[
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[
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true,
true,
true
] | I6In2MgSn | I6In2MgSn | A6B2CD | [
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0.6,
0.2,
0.1,
0.1
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12,
49,
49,
50,
53,
53,
53,
53,
53,
53
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm004958548"
] | null | data/MD/6061/MD_1114324701750116466136061.json | null | null | null | {"alex_mp_file_key": "446045", "alex_mp_id": "alex<agm004958548>", "alex_mp_split": "test", "chemical_system": "I-In-Mg-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -3.553881055437657e-06, "hhi_score": 3805.9198053974815, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.077177047729492, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4mm", "hash": "11143247017501164661360610977663322167431292333280187295529316926484382541835937681076088946747912842996029252867659002403918746115202678788177724941577379", "id": "MD_1114324701750116466136061"} |
PO_1000052604961762085876646 | 10000526049617620858766460984411129414288455388785337669801413307583342371156859730924770461882223260833831436391358687311410271257411140143633975169520007 | 2025-07-10T08:24:23 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.073381 | CO_8854091603755191169541985 | 8854091603755191169541985827849660817087438653632670743657030229748293727642666413500907775713754246028589745351406142988378726448019269965473559294855210 | 10135632408606475635776145078594315640570908410841685679998170191152533100045858983444368860954777969221209343448086003545821051468745197234735248517877563 | [
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[
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] | [
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[
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[
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[
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... | [
true,
true,
true
] | Al2Ho8Sn | Al2Ho8Sn | A8B2C | [
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0.18181818181818182,
0.7272727272727273,
0.09090909090909091
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67,
67,
67,
67,
67,
67,
67,
13,
13,
50
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm003529116"
] | null | data/MD/1365/MD_1247904258070624249301365.json | null | null | null | {"alex_mp_file_key": "248814", "alex_mp_id": "alex<agm003529116>", "alex_mp_split": "test", "chemical_system": "Al-Ho-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0006414585026989, "hhi_score": 2904.715227925097, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.52365493774414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "1247904258070624249301365504601075792203472824951031527771278689614598642418206374846136447455623113071991684736485984853967300554159283829120088619179267", "id": "MD_1247904258070624249301365"} |
PO_1000240834958450779652020 | 10002408349584507796520204526575564128970287130184107701456124325803026120135025933406590900092349818275798753006619433323737359949757562626564681252941502 | 2025-07-10T08:07:35 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.008871 | CO_9750475373622678570966447 | 9750475373622678570966447323889126411650662630225344776400255064780421523897224361115339704362013754477854950937265287249785375906845110545793079505147365 | 10513872235940544899325636310402175655817948603314101480959620553402094487120975579492438082471574192439908935177740031953369881977484480448007417430909122 | [
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[
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] | [
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[
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[
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3.9133... | [
true,
true,
true
] | Cl6CsScSr | Cl6CsScSr | A6BCD | [
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0.6666666666666666,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
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55,
38,
21,
17,
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17,
17,
17,
17
] | 9 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm005073927"
] | null | data/MD/9800/MD_4143242887653320630939800.json | null | null | null | {"alex_mp_file_key": "396456", "alex_mp_id": "alex<agm005073927>", "alex_mp_split": "test", "chemical_system": "Cl-Cs-Sc-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 3307.5562930501, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.817270278930664, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P312", "hash": "4143242887653320630939800436922530300997713762087376925236939990580497273203300280443595930925067169423320086194237709804320438951930008468645829821739512", "id": "MD_4143242887653320630939800"} |
PO_1000275753063617858897701 | 10002757530636178588977016873263368488701663967983498987086957590427773421745054305855759705533082086897082806643738336722683703467149081463003697862621947 | 2025-07-10T08:21:09 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.071633 | CO_6756573034451778224895952 | 6756573034451778224895952587958738644538989615808445662513888777009421675856040651055921464629157257112214367995517098975444960214963191254909772329819292 | 7558631343839841125414565222761422808175409845985784372674380609321665433892899687997324000448038531570052104932564618133543667411218728745222034609279305 | [
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[
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] | [
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[
6.1408844022049625,
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2.3... | [
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true,
true
] | AuCs2I6Se | AuCs2I6Se | A6B2CD | [
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0.2,
0.6,
0.1
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55,
55,
79,
34,
53,
53,
53,
53,
53,
53
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm004477087"
] | null | data/MD/5104/MD_1228094097467112701815104.json | null | null | null | {"alex_mp_file_key": "196435", "alex_mp_id": "alex<agm004477087>", "alex_mp_split": "test", "chemical_system": "Au-Cs-I-Se", "dft_bulk_modulus": NaN, "dft_mag_density": -4.7173826263683593e-08, "hhi_score": 4294.703867134687, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 7.858319759368896, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "12280940974671127018151047974747463186671193228808956680700361445514495014156378450675314590709469287871732377939397847713053156030068058515550120315704023", "id": "MD_1228094097467112701815104"} |
PO_1000215862803962246293865 | 10002158628039622462938653327724328781009048768410973415343588228620856259437152703504176768256363681337499645185844086109839802994574061092265004980328882 | 2025-07-10T08:21:13 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.026811 | CO_9426470566527150837179376 | 9426470566527150837179376018266852487560462191140037623684644825948764390046975853680347019908040116207167290768165294040222850199565726918132585150648565 | 13085747168554923699239349484996875946476272014077427932547558712549376672026132100338250744278164671212211222366525379734054842367000911621917715095173072 | [
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[
0,
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0
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[
0.04870929948756751,
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true,
true,
true
] | La3PrSm2Y6 | La3PrSm2Y6 | A6B3C2D | [
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0.25,
0.08333333333333333,
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57,
57,
57,
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62,
62,
39,
39,
39,
39,
39,
39
] | 12 | 4 | 3 | [
1,
1,
1
] | [
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PO_1000480650773775358417682 | 10004806507737753584176826083564853082700003311939907582960322399390126245943225728426067199861168341598093029281156935962627528195344831872016989077341356 | 2025-07-10T08:16:56 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0 | CO_1718126362986596312251465 | 1718126362986596312251465823592792679190920645448045118558277704927562671288044804610995491171882790061024238539259949378358391782474734035770522457411294 | 7089458483913086136240789926723732596902160011058657311723167993804426000966812031507189996154276572945280174400718995564322868709076194801719244216088811 | [
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PO_1000415070941435193266532 | 10004150709414351932665327754253223529804699818551635642234448915906353456179604249969104848219646418907054229946193469317143625689826779697244086130720977 | 2025-07-10T08:23:31 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.048633 | CO_1265261932820640417846451 | 12652619328206404178464514284838507473492714960985206850248106151948746245955001790761781106320359469355085388428849854660934863725621599738776478784236082 | 9852785383957118395733534721461212656840527915713802697573972206615624715225001188274969350868040916415006297336182783026977705103013310143923305308338667 | [
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true
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true,
true
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true,
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] | null | data/MD/6646/MD_7630964941724011821566646.json | null | null | null | {"alex_mp_file_key": "549778", "alex_mp_id": "alex<agm002364773>", "alex_mp_split": "test", "chemical_system": "Ca-O-Sb-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2352.880831323593, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 118.12255859375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "7630964941724011821566646618859362556339430515043234978852710162245970865449973956784051944789740602402701803666827942987083675603374469154852215481182395", "id": "MD_7630964941724011821566646"} |
PO_1000548508371173962356363 | 10005485083711739623563630871000194739461062777170395621122900402373111435006762281069659862334661698798426287361121854899445732150930459026520955719103898 | 2025-07-10T08:16:54 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.090471 | CO_5299810237094106960240445 | 5299810237094106960240445669475594292835734849366766515190877801419822401602220869270982287734707070780145706339953892707124903087540947305860965027469136 | 7615887389131297014775848932041379447168758131850860421092725113375687318756300459691965655609454302185480175719950849958872035614116924858633131466789466 | [
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[
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[
1.6411611999999998,
1.984132595,
5.3493006702681605
]
] | [
true,
true,
true
] | Ag2CdPb | Ag2CdPb | A2BC | [
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"Cd",
"Pb"
] | [
0.5,
0.25,
0.25
] | [
48,
47,
47,
82
] | 4 | 3 | 3 | [
1,
1,
1
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"alex_mp_test_agm003166938"
] | null | data/MD/7739/MD_6543489584584831519827739.json | null | null | null | {"alex_mp_file_key": "344435", "alex_mp_id": "alex<agm003166938>", "alex_mp_split": "test", "chemical_system": "Ag-Cd-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": 4.311405603366792e-08, "hhi_score": 1533.8175920906688, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.69783782958984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmm2", "hash": "6543489584584831519827739984745598188625154838279769665908578489133504199445910752894527975055222841307096584686110250165141020156097839156030135863501734", "id": "MD_6543489584584831519827739"} |
PO_1000598608164617856454439 | 10005986081646178564544390297684566270004311179182463876465437256331580504605079398944501487863396041229206643387225860361664696687074865456773026025830027 | 2025-07-10T08:23:31 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.024167 | CO_8306577197683786413250217 | 8306577197683786413250217932975494280709237478013260989810461825845781336918691009886395624443067550739301764409925034265092438584524097339012398341183073 | 10466188912363477503310109215019396728985374832453521304631788377375632292979873315141206655758459919021806105342027339893087005299356743141505007910871858 | [
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[
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[
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[
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] | [
true,
true,
true
] | HoLaPr2 | HoLaPr2 | A2BC | [
"Ho",
"La",
"Pr"
] | [
0.25,
0.25,
0.5
] | [
57,
59,
59,
67
] | 4 | 3 | 3 | [
1,
1,
1
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"alex_mp_test_agm001976236"
] | null | data/MD/6660/MD_5613458731265253473426660.json | null | null | null | {"alex_mp_file_key": "233431", "alex_mp_id": "alex<agm001976236>", "alex_mp_split": "test", "chemical_system": "Ho-La-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": -7.10930611723283e-05, "hhi_score": 3099.9999999999995, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.01127624511719, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "5613458731265253473426660547671677407942021751378684225843601403320348276013857827695094190886538773826880132267137659071269017954841497138851528462147231", "id": "MD_5613458731265253473426660"} |
PO_1000502733606072556197405 | 10005027336060725561974055126573949311191779993534315151102629431191006193144167810722554746781936345897180646185272104402224616235845034586657618463944325 | 2025-07-10T08:23:33 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.048518 | CO_1009547102538817666816760 | 10095471025388176668167608672925484003768037181080946888477276957919041095659691335818211348330496248869828906815286203867791495029732103817114717398176773 | 8837935532021739872509504161615725160067064033552246792267778708613210392934765817755817682437497087902731692891805046358944954874872487895002542177083848 | [
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[
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1.8551579824900193
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[
5.79255... | [
true,
true,
true
] | Cl8MnNdTl2 | Cl8MnNdTl2 | A8B2CD | [
"Cl",
"Mn",
"Nd",
"Tl"
] | [
0.6666666666666666,
0.08333333333333333,
0.08333333333333333,
0.16666666666666666
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25,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 4 | 3 | [
1,
1,
1
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"alex_mp_test_agm004915277"
] | null | data/MD/1857/MD_1189194072226139074431857.json | null | null | null | {"alex_mp_file_key": "369539", "alex_mp_id": "alex<agm004915277>", "alex_mp_split": "test", "chemical_system": "Cl-Mn-Nd-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0102518509530329, "hhi_score": 4069.7364828560494, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 13.729697227478027, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "11891940722261390744318571603014162112574575337130313691101437521799559667254378451801511571921141941767475631965044429412476083104573376083541290668400389", "id": "MD_1189194072226139074431857"} |
PO_1000596685733856473043176 | 10005966857338564730431769139273670640658176583571231853951698464176224252748415129252338016210930095832367236809850688205562974083543944762726611088500693 | 2025-07-10T08:23:34 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.044373 | CO_5575428108079639012650393 | 5575428108079639012650393153316338280510383368801624216602930806027954183980936852442408267882076318799811296029672659893736023754252720308326190615585076 | 10193624855080545025309267430097370141631853908422693361914246518405856031325396014300443967041110173313090184638231698238250703790286701618348138305946144 | [
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[
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0
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[
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[
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5.2306679820759845,
1.1698176... | [
true,
true,
true
] | Mn4OsRu | Mn4OsRu | A4BC | [
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] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
25,
25,
25,
25,
76,
44
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm003199917"
] | null | data/MD/6122/MD_7419401718109314467366122.json | null | null | null | {"alex_mp_file_key": "438231", "alex_mp_id": "alex<agm003199917>", "alex_mp_split": "test", "chemical_system": "Mn-Os-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0294515799856541, "hhi_score": 5743.458376402973, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 249.14292907714844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "7419401718109314467366122724680684157227055543409135843851141902941297135416371920900149958855081405326762852556788819304993530450299953776896132732722589", "id": "MD_7419401718109314467366122"} |
PO_1000674686322993366182906 | 1000674686322993366182906161076284298380085356609744322063916645359694539784699221790798532984439301852531060792053819769295265237437107005021463603834946 | 2025-07-10T08:07:35 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.012253 | CO_4935158371227355368870536 | 4935158371227355368870536165502402515673799180580782651224584225084870676668252822990061070411030905403834256898319543211768880220530517557861776183101128 | 9550101556950408788140229663300974521541639669430472250769345957538136994222910100885010087248813345984963703884350869907215789350733376939284141021314046 | [
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[
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] | [
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[
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[
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1.2226053490310327,
3.031297236363126
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true,
true,
true
] | Au2Er2Zn4 | AuErZn2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [
68,
68,
30,
30,
30,
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79,
79
] | 8 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/0207/MD_2605384816365092597840207.json | null | null | null | {"alex_mp_file_key": "188866", "alex_mp_id": "alex<agm002324059>", "alex_mp_split": "test", "chemical_system": "Au-Er-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -3.775886542647679e-07, "hhi_score": 1947.3511613277824, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 79.57320404052734, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "2605384816365092597840207844698781448787964533905027061838158135714520995377158138995653152284177051628813891435082098211924788755820595832851480469856727", "id": "MD_2605384816365092597840207"} |
PO_1000656865363444959505538 | 10006568653634449595055384721916005615624807299174983131405061653876920205814739262274156318577662419731486959213262077609506016882761109086825134506566720 | 2025-07-10T08:23:30 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.077757 | CO_9125576753141675877152664 | 9125576753141675877152664088954304548445120670342375073219708376488056755826414621103176447838048434488494452694154823871507385229775406758975226818000408 | 10597218282926980943517472617630558438605417338094383972826097758010279278856626309252205597051903100564626532206207048917318556790051690655288274913555217 | [
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[
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] | [
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[
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[
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true,
true,
true
] | B2Ca2Pd6 | BCaPd3 | A3BC | [
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] | [
0.2,
0.2,
0.6
] | [
20,
20,
5,
5,
46,
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46
] | 10 | 3 | 3 | [
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1,
1
] | [
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] | null | data/MD/5298/MD_1756349183028059404305298.json | null | null | null | {"alex_mp_file_key": "107372", "alex_mp_id": "alex<agm003037043>", "alex_mp_split": "test", "chemical_system": "B-Ca-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -1.934694754931111e-07, "hhi_score": 7120.967502276109, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 115.3676300048828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "1756349183028059404305298416969937259994233936611986281855680490089146108609576969114257620913844020857322741436568468400818174444886388713200346714091905", "id": "MD_1756349183028059404305298"} |
PO_1000634947205791982877599 | 10006349472057919828775990520888960029018751357369067704391084357320089488686824301035666870001930537424205253740509541279309120734210443181540116211380487 | 2025-07-10T08:25:08 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | 0 | unknown | null | null | null | null | null | 0 | CO_1104570057156750535661261 | 11045700571567505356612619412534328872586750382094560323297639384355149501617121239167346924481020194819212624561778320156706662036771513040852805682663505 | 8537921244800180197377757974694083144513485225673860168619411645473842636436439740437994008867477842962902665531271390037943861883711699330941148312240260 | [
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[
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] | [
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[
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... | [
true,
true,
true
] | Hf3Re3Si3 | HfReSi | ABC | [
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0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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] | 9 | 3 | 3 | [
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1,
1
] | [
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PO_1000797398122306627046152 | 10007973981223066270461523096543842125009220891933562105433280420650009241699368002701268730421588617741204723991886127948458884692629409651829236813431084 | 2025-07-10T08:07:34 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.018162 | CO_1052559711347843823500012 | 10525597113478438235000128177085277782408838469292866417083984915508297555684455711367506770404087460048886348077983913735770138981384511652822871263009256 | 12233238819782755390283204987228809895598510236981152736005625064970246439152753252206152295067935217042661872528747733906377262309354303551093802688269232 | [
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[
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] | [
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[
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true,
true,
true
] | Ca4LiTb3Te8 | Ca4LiTb3Te8 | A8B4C3D | [
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0.5
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20,
65,
65,
65,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | 3 | [
1,
1,
1
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2.7682446911317364
]
] | [
[
1.0498257335918895,
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2.20018223
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[
2.3707047377843273,
0.8326742368905292,
0.5680624611317368
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[
0,
0,
0
],
[
2.099651467183779,
-1.6653484737810582,
2.7784381361324364e-17
]
] | [
true,
true,
true
] | CuNiZn2 | CuNiZn2 | A2BC | [
"Cu",
"Ni",
"Zn"
] | [
0.25,
0.25,
0.5
] | [
30,
30,
29,
28
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm003192164"
] | null | data/MD/6393/MD_2018333432304152297276393.json | null | null | null | {"alex_mp_file_key": "111873", "alex_mp_id": "alex<agm003192164>", "alex_mp_split": "test", "chemical_system": "Cu-Ni-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 6.459314591985229e-05, "hhi_score": 1706.779963755259, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 122.42466735839844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "2018333432304152297276393015837064515867083363242578048699364407946143312528065826621611439001383545144100845332646958948504019018222610269974682803513869", "id": "MD_2018333432304152297276393"} |
PO_1001731852015545906562086 | 1001731852015545906562086389939833665220636435122475876635983987189602167165790911709374597662681842344668966210555321062676136458242926153873635733754230 | 2025-07-10T08:21:12 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.07413 | CO_1018744238701491868781551 | 10187442387014918687815512695928306467353266741412301061184402392725248412629658025963367568501413529822088053887471920667589413965898496608133468304850992 | 2812829798853066340172470691780496662478219199733587128610248876133249225375621793645450597189128693177368291104837917825776561520886391347751054495204705 | [
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[
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],
[
0,
0,
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] | [
[
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[
0,
0,
0
],
[
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[
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[
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-1.7885107188905676,
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[... | [
true,
true,
true
] | BeDy3P2Rh9 | BeDy3P2Rh9 | A9B3C2D | [
"Be",
"Dy",
"P",
"Rh"
] | [
0.06666666666666667,
0.2,
0.13333333333333333,
0.6
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66,
66,
66,
4,
15,
15,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 15 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm004679898"
] | null | data/MD/6179/MD_1301814394639541494086179.json | null | null | null | {"alex_mp_file_key": "603681", "alex_mp_id": "alex<agm004679898>", "alex_mp_split": "test", "chemical_system": "Be-Dy-P-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -9.365217218114094e-06, "hhi_score": 6245.702278367792, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 132.8253631591797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "13018143946395414940861792375929466380573348733829666578255072247094939489914274700083163400197209151723205719552190954676726520618961162601636323737350840", "id": "MD_1301814394639541494086179"} |
PO_1001707719656892938451784 | 10017077196568929384517843245167404667653108588926704313141202073944734360154027062667956136452065968183582005812681346074159103282523227946384774395699636 | 2025-07-10T08:24:21 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.012964 | CO_2057594444502945334205996 | 2057594444502945334205996274370541547481476694061532560175344928057222095845212234078898194547682795714793697229746806453511417683395796948871779872853957 | 4927268075722234988338549730934509580693136963698231073692549866691713190645429276189880456950065217770236317163994933996396291645959787983746940147963631 | [
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[
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4.48880412,
2.748599798778726e-16
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[
0,
0,
15.57935422
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] | [
[
2.24440206,
2.24440206,
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[
0,
0,
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[
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[
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0
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[
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2.24440206,
2.730537795844835
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[
0,
0,
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] | [
true,
true,
true
] | NaSr5 | NaSr5 | A5B | [
"Na",
"Sr"
] | [
0.16666666666666666,
0.8333333333333334
] | [
11,
38,
38,
38,
38,
38
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm003298700"
] | null | data/MD/8977/MD_1366348122447470133058977.json | null | null | null | {"alex_mp_file_key": "349802", "alex_mp_id": "alex<agm003298700>", "alex_mp_split": "test", "chemical_system": "Na-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001541450571777, "hhi_score": 2875.350903383201, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.46509075164795, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "1366348122447470133058977315536792464656121720079412397288368568796272991648994139145294096382103890346593941203622706321203352942527669246444952177398164", "id": "MD_1366348122447470133058977"} |
PO_1001709105302836733600239 | 10017091053028367336002392304995760525272881786521912783986911578539777224670535217358247694942956162171898451168408045161415230102704323722077010733910157 | 2025-07-10T08:24:22 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.018058 | CO_1334167787275491777686156 | 1334167787275491777686156886575295800560631409792147641963915419063610484655704983061284648461760041284447473717169943285769055172754076948586477974750717 | 9228602116058221672743907440571245698954166543278763007742558433112574720525312648174032184612194870819089419575954690114567344228475704695023658462495239 | [
[
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[
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10.80167985329947,
6.771656094695719e-16
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[
0,
0,
15.41181677
]
] | [
[
2.3715328508899827,
8.196978435910625,
12.875065789773062
],
[
2.358686744643078e-8,
2.667911551688773,
10.829803965186299
],
[
2.3589911142161354e-8,
2.604701417388847,
5.1691574047730615
],
[
2.371532850893026,
8.133768301610697,
3.1238955801862995
]... | [
true,
true,
true
] | Au2I10Pb2Rb4 | AuI5PbRb2 | A5B2CD | [
"Au",
"I",
"Pb",
"Rb"
] | [
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.2222222222222222
] | [
37,
37,
37,
37,
82,
82,
79,
79,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm005161228"
] | null | data/MD/5305/MD_7107118926176067701995305.json | null | null | null | {"alex_mp_file_key": "550397", "alex_mp_id": "alex<agm005161228>", "alex_mp_split": "test", "chemical_system": "Au-I-Pb-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 4.022164244420186e-05, "hhi_score": 3836.9323505751454, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.852265357971191, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "7107118926176067701995305355593997593937032225420615967692416369335987754450182129333058142006257640801998225970540506718883238577712330606241420117813637", "id": "MD_7107118926176067701995305"} |
PO_1001761655370146181473978 | 10017616553701461814739786858694564451598760407356916420359672343671286985900340858948521938308218674726017973147217397994088884631310401088814836301843844 | 2025-07-10T08:24:22 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.028789 | CO_2129204628592978366490924 | 2129204628592978366490924514451138299810510725113768192609144408669021346471800573464295760655739341222051025795612258071291847398435343732074056214626963 | 8593126825010529190013484416844950992161904779920424484376327124010466824479710775205347475468086675418777560396352904780344639780858944687372690204404927 | [
[
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0,
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[
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7.674225355812157,
4.430716075000002
],
[
4.699107758965408e-16,
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4.4307160749999985
]
] | [
[
2.12553655,
3.118985682382429,
1.800747223322085
],
[
2.125536549999999,
4.555239673429727,
6.231463298322086
],
[
2.12553655,
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5.259937703355832
],
[
-3.6022422138320133e-16,
5.882907980227498,
3.396498506002145
],
[
-1.09... | [
true,
true,
true
] | Bi2La6Ru | Bi2La6Ru | A6B2C | [
"Bi",
"La",
"Ru"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
57,
57,
57,
57,
57,
57,
83,
83,
44
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm002310171"
] | null | data/MD/0952/MD_7596238876947740681310952.json | null | null | null | {"alex_mp_file_key": "270924", "alex_mp_id": "alex<agm002310171>", "alex_mp_split": "test", "chemical_system": "Bi-La-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0059806956332638, "hhi_score": 4362.384654753228, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 41.70006561279297, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "75962388769477406813109524843237345704101325009219273292093747104729775545180089641562194325300361147494362189329948644022901702571204974542310833163096", "id": "MD_7596238876947740681310952"} |
PO_1001913240579269464412405 | 10019132405792694644124051508969691250569880744552445030886441082740598106549785945210208391849791238113410896716934322179178810397415526077595142999985572 | 2025-07-10T08:07:36 | DS_5rjlk0wubpsf_0 | 1 | VASP | PBE | null | null | null | null | null | null | null | null | null | null | null | 0.0609 | CO_1753441926813830436701139 | 1753441926813830436701139116127144453788228938190565151370982961215551575842387426742988396584580832675105418842684799123894912160272572300115074475318048 | 9800041114500837189157118520174106432548549795465751364311106454235861625619269043641211474821877754863934149683843413213348853835267766632080319154478750 | [
[
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[
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6.962174796478241,
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[
0,
0,
7.47083516
]
] | [
[
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5.208604659449226,
0.2391340785901772
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[
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1.7535701370290149,
4.823168689545342
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[
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1.4328450074721406
],
[
2.1258739999999996,
5.098875423782136,
3.6294577606633784
],
... | [
true,
true,
true
] | Bi2PSeTb4 | Bi2PSeTb4 | A4B2CD | [
"Bi",
"P",
"Se",
"Tb"
] | [
0.25,
0.125,
0.125,
0.5
] | [
65,
65,
65,
65,
83,
83,
15,
34
] | 8 | 4 | 3 | [
1,
1,
1
] | [
"alex_mp_test_agm004824329"
] | null | data/MD/6423/MD_1219730796427188272486423.json | null | null | null | {"alex_mp_file_key": "474664", "alex_mp_id": "alex<agm004824329>", "alex_mp_split": "test", "chemical_system": "Bi-P-Se-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001215280628844, "hhi_score": 4113.480522889611, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.33617782592773, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "12197307964271882724864236477209149790774843144703147360731335032350007415133102472010555541346448142657578012034069266387778959570000310845276935723491616", "id": "MD_1219730796427188272486423"} |
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