property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
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PO_1000842071380766477510108 | 10008420713807664775101082642446015361066369749822705891577147900485053651350396837526498934651389858436915860625685114849897597659437943632896310872724048 | 2025-04-16T18:01:58 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,925.290104 | [
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PO_1000882934791586882747434 | 10008829347915868827474348675806538803523594228603389776539080772043572359458498725502316637347336356846191161244572549955323048408353973165379429384409841 | 2025-04-17T18:06:06 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -11,811.248484 | [
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PO_1000831971164001781858369 | 10008319711640017818583699427611970942052583293767827585751333870755799908646286006475425351978082665920948078415878463004337483863456921628691582886087584 | 2025-04-16T21:52:07 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -11,812.671386 | [
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PO_1000892954835046058379340 | 10008929548350460583793403431344116499375886827356565353135372435868480224739431987866322447239987663627441317388419309228054579346539431275549573861699067 | 2025-04-16T17:44:43 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,352.165533 | [
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PO_1000825160664684550169844 | 10008251606646845501698448097033761425865227480480606015083165532955262489012165691255231626221136557668833805295691240427158640060995729192223619383999171 | 2025-04-16T18:14:37 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,454.869192 | [
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PO_1000819079588803871527474 | 1000819079588803871527474370114522799328517777612900444792815320697023602498779680793184387258464221094088139069156395979101997553724294020164429240335079 | 2025-04-16T17:32:32 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -10,533.619148 | [
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PO_1001071665160601646354875 | 10010716651606016463548750520485276748074993797092602894967837006393688995771265804662375126281255272181876759540581025380501008690717072394271363339708056 | 2025-04-16T17:52:40 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,454.236642 | [
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PO_1001351803057696391705895 | 10013518030576963917058957354469519617062707487469924371097892160715243564175777541488188413141179227172613596406440807941982305426989069339111983151159206 | 2025-04-16T18:14:38 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -10,567.264947 | [
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false
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PO_1001506249804613920400007 | 10015062498046139204000075873400178670318382822988808551015739231912021933276017334902456589957451801725220051865090114937821008779821532403169480649904124 | 2025-04-16T16:28:19 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -10,938.332428 | [
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... | [
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false
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PO_1001590654552537362967864 | 1001590654552537362967864900648468410883811224353934980861081094827732097347974066318325382055912673333414722910619235235115579090540221521399140678742174 | 2025-04-17T18:26:41 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,351.545211 | [
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... | [
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false
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PO_1001539505690199299437614 | 10015395056901992994376145614037657427602094116117577309923531743877493990187284522644613576870338139384790991707325851756200161325480973837658888804970696 | 2025-04-16T17:55:11 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -10,362.974017 | [
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false
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PO_1001595728176293669410122 | 10015957281762936694101223554884915219824057217598525425037028626396545383265884090269496818510648007735332625990693532755295026409775241998879990377147910 | 2025-04-16T18:27:25 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -11,512.02232 | [
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... | [
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false
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PO_1001587859129909756603984 | 10015878591299097566039845386278106066748153927987328963571504152903245488803835302159132511646454120821888641057158970938447417833638918043241255219709838 | 2025-04-16T16:33:20 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -7,853.869852 | [
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0... | [] | null | null | null | null | null | -69.920265 | 0.837625 | 0.181496 | null | CO_4338753914576950144099300 | 4338753914576950144099300113968301842901236443073192836689518283921383950961978314682806208400059358854209198176133228006755021208564075615920938400268047 | 9705043667004385340286280714077762980524478775761089924357760638694552324655038511022578849477309098710128015476853423823004809348286811572324417395902190 | [
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[
... | [
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false,
false
] | C6H9N | C6H9N | A9B6C | [
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"C6H9N"
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PO_1001582173068114627443605 | 10015821730681146274436050991244362342019626291180264597661439139620504738227809323109718156269800992734883111750859260113286044432299948654560920746358237 | 2025-04-16T21:51:46 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,755.055158 | [
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... | [] | null | null | null | null | null | -58.243776 | 0.579424 | 0.23471 | null | CO_3226689398799087751653571 | 3226689398799087751653571123259966724646820368231618723313944662609879965865287136225047231226682118533596265666625634576665307308334925626042811135748236 | 5006357749511408304707427782414042606647477485588429330821350124824990169647990789100468505095598430599956292779946117527312272262637069465939259391007322 | [
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... | [
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false
] | C4H3N3O2 | C4H3N3O2 | A4B3C3D2 | [
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] | null | data/MD/4232/MD_6200793390642958473294232.json | null | null | null | {"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"} |
PO_1001642261058382243561934 | 10016422610583822435619344736782146406321488063082446912021103863358434493963661823806232194831534541904348560118078008499122173106630802316828559325290118 | 2025-04-16T20:10:51 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,418.213571 | [
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[... | [
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false,
false
] | C5H10N2O2 | C5H10N2O2 | A10B5C2D2 | [
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PO_1001600231183219643695884 | 1001600231183219643695884163996797171736445931338204078757188615448897179976547167983682259051253780508459817134899763520126300339100381613543414249803242 | 2025-04-16T16:32:13 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -11,375.732806 | [
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PO_1000024235492197417772904 | 10000242354921974177729041012859673196779274796952616659485799327351019159431173156375212261545086931178056544508435690935929194576996961854406020756137427 | 2025-04-16T21:13:01 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -9,491.035201 | [
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PO_1000066196547936580923390 | 10000661965479365809233908127565755263167638915853311445056926226473588801807297904960196427158769862677535930342505337884348913290451098029452106483810682 | 2025-04-16T16:29:01 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -10,502.107996 | [
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