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_4440334868610500293509318 | 4440334868610500293509318703544894500512874397022665565373244503445497120223836065412707095630152923636007089777078227333497047174448840633006809455934113 | 2025-04-16T18:07:46 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -283.742188 | [
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PO_4437282784889819325350616 | 4437282784889819325350616715244191383273631112733407085492028787589503088028339060341511551376059493057830214766137941834983863689542314983635811229537901 | 2025-04-16T16:48:31 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -285.679626 | [
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PO_4441717402711196314102297 | 4441717402711196314102297759312796095762567607528133299389193350327769720989267561120397086509471522611001245157451389202296210088383673493805526262325631 | 2025-04-16T19:06:05 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,046.052246 | [
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PO_1009775875189744594372731 | 10097758751897445943727319535949668994497260422002204824834056038359056591979073178210941016044975981249657935577074316279416472071662870285083591661047823 | 2025-04-16T16:00:44 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,114.436646 | [
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PO_1010336795210670175861909 | 10103367952106701758619090065072833991181410440259763857189761614589451467847367420026866311516591129761670804937902403816864111545233647060855302622013275 | 2025-04-16T17:54:49 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -273.34967 | [
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PO_1011761831889703376858964 | 10117618318897033768589645542631660812814793803746483109235487234427187402787920142527558157275197704551330534009138963232086041313119615770238006357460791 | 2025-04-16T16:08:40 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,125.158203 | [
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PO_1011991406988127413133637 | 101199140698812741313363795486633706461979019176707590202202661475211000383548368578077573873570905329866161782933707758955917906960466228514763110249275 | 2025-04-16T16:25:26 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,110.733398 | [
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PO_1011932626023168914020759 | 10119326260231689140207597489962925999204147056889908664157613824734961138966106962290477097901479874535691461914826525910114232607724699094215033852051031 | 2025-04-16T16:29:45 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -570.128723 | [
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PO_1011982067237507528633265 | 10119820672375075286332658523284807479638377925360696260431074035467283639342250259273599455733198879555827576664661794162631657135271295670553367971095159 | 2025-04-16T17:58:31 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -568.190369 | [
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PO_1011944932040234363172094 | 10119449320402343631720946237068809841986319948374595895959759996963618708707095901247016800051755748219689165530860910224381961852876898949626815725763785 | 2025-04-16T16:49:48 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,073.96521 | [
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PO_4458485411758592549920637 | 4458485411758592549920637814827968110656075459319339752805189347803934442001394543274775501669709222342222188377781664424522852766496007557880044312167093 | 2025-04-16T17:31:44 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -569.196594 | [
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PO_4459878189033027787523764 | 4459878189033027787523764208919991512504677025931659129265982095867839413117317031284715972534324067485922067679562991357852733847648765125783577905314308 | 2025-04-17T17:45:49 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -281.334808 | [
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PO_4455844297276392834283025 | 4455844297276392834283025283439606293986870971278338588102502555806292127703408227154408188748129855885839720402428614299150908076541414801577593191731366 | 2025-04-16T21:40:11 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -556.043274 | [
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PO_4445683299047585827786313 | 4445683299047585827786313478015439313486971899473996975946328141395358161262416931424792911788332134948186407631747901650954047896680351769777713707199254 | 2025-04-16T21:31:28 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -566.279663 | [
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PO_4460604826037295310623304 | 4460604826037295310623304646802058282576202961268071277854059773380529221814698757819015210341238850647183945125880297051149309817513844847652802744539981 | 2025-04-16T18:56:50 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -287.00769 | [
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50
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PO_4462621454039116994078582 | 4462621454039116994078582590435526242770006664648229751722454469206632346966997964202487905635871779768551520473104086041563421901573313824731983530698214 | 2025-04-16T16:25:12 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -265.242828 | [
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PO_4466155677275261653402659 | 4466155677275261653402659275309008182479376239467122400994930406371693830132328752526804970644525919234670935243382609569960773436571837306309681305537604 | 2025-04-16T21:14:40 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -542.466797 | [
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PO_4466658914880358278687550 | 4466658914880358278687550764990831638672284099952751429601906088949019523611989585935776752091852075346606326240798804040299527949404886697367812167955688 | 2025-04-16T21:57:13 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,127.776855 | [
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PO_4463056850209041618981915 | 4463056850209041618981915971820857342709200689729605911772321428372475870236404251272275073108887416448921509847428657190434283069503757098179915361522350 | 2025-04-16T17:13:54 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -566.525085 | [
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PO_4469983942680853093408354 | 4469983942680853093408354278568095219450077060572016107981145955344296923046341433121879924366705656169722571021674752940731490562581594387381829463196930 | 2025-04-16T18:35:06 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -285.58313 | [
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50,
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50
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PO_1050547917685444318974820 | 10505479176854443189748203000280302278668050882317868057771825193192537505864132397050004407271626009957341332847885952090382792700560157493054568670763402 | 2025-04-16T17:32:29 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,135.194824 | [
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PO_1050519387358209842879080 | 10505193873582098428790809223778436075476147994963709838094364359345446243023706435012731833858849575712313297191413453100921585349419348685790571791788171 | 2025-04-16T17:19:41 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -277.821411 | [
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PO_4496831094076509864023632 | 4496831094076509864023632385888780532656393786985158968293657718925928155120656234799740984972033001890250463368161974629368060849568473345360783991758110 | 2025-04-16T18:11:21 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -560.501282 | [
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PO_4500257936450490296364858 | 4500257936450490296364858554865324522584062135723379614488853428045067615538168937283586508027430915549108384261071816977092897998369827448362278128133688 | 2025-04-17T17:35:57 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -570.731934 | [
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PO_4485666096418251505965017 | 4485666096418251505965017967361751275052780693384224613861618125502082308826199641312695730811952090166474747343099504239942292388975307263596294075661391 | 2025-04-16T17:59:53 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -570.447083 | [
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PO_4485094223893958318654015 | 4485094223893958318654015230107489522067115605292568422472438186482160721851369911529050260436780561823393290296164391249576029499875558986414599047802786 | 2025-04-16T21:56:50 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -279.433807 | [
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PO_4504062207336187869127225 | 4504062207336187869127225818276245380519651108749925525439662308521752764942151873741559882883250904803581034288320631775836818737669452964067006197671401 | 2025-04-16T18:35:06 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -286.946045 | [
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PO_1015713051104958850087800 | 10157130511049588500878006196999824888380684346873127651915880650553545381868017320280262433110175335461143438782049595116422968683867065570963767913109015 | 2025-04-16T15:45:10 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -569.468811 | [
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PO_1015371252402310320998114 | 10153712524023103209981147969544118973260064149352258126066552739383214098759649990609549888867295330307747028389290253571836503891409547612439366714223441 | 2025-04-16T18:56:50 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -558.830933 | [
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PO_1052533019306106065428013 | 10525330193061060654280137389711436063087690220644095397544783167349376456717316635814174958033071523892906049305364753432845690246830057356167191687821309 | 2025-04-16T16:07:44 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -273.046661 | [
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PO_1052471774192154223375771 | 10524717741921542233757714659369255788345286991077979958455573567818825236768232359377079680407643321020049420229300919527759313441852996043584311776901235 | 2025-04-16T17:30:38 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -282.386322 | [
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PO_4534653848522660294761008 | 4534653848522660294761008194958828404455655768600758314215475992980851463823300668647060028662796631812694908757645126615979161651252593502186050610060051 | 2025-04-16T21:12:08 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -567.844177 | [
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PO_4552212635085837695395981 | 4552212635085837695395981490392457649128832013017322807600497728074584644059868919427795228849380532496733084817337264659691235668945028286591002319476434 | 2025-04-16T17:41:29 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,138.185181 | [
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PO_4530613595214133970660294 | 4530613595214133970660294130867491335118586159101473914154353961570359855464137160099040612348434716402504691186010013102869586491158924157750249699172201 | 2025-04-16T21:22:14 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -561.887817 | [
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PO_4530268281724547354767436 | 4530268281724547354767436231609444569177775504528278361447316964869686318418762754644128109076444120485322886038380303758847041379447398975978108954239012 | 2025-04-16T16:10:20 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,144.308472 | [
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PO_4548846654631514588070861 | 4548846654631514588070861223178584984013411740018283518405706481438470894659536936500284685859583010722768067629106474744400954677247431160889794971097129 | 2025-04-16T21:12:08 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -570.099426 | [
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PO_4548400155578970951692584 | 4548400155578970951692584750089902234584130065668737427679076328866261164158877819034869063755204997052860599800191773302072051605134229609072716588265179 | 2025-04-16T21:28:46 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -559.42395 | [
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PO_4542314823913031644842591 | 4542314823913031644842591734183190001272508067565396879693971750509359812650537774360725653408232891979504767441814066712623898825935574453220139156175776 | 2025-04-16T20:52:54 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,112.247314 | [
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0
],
[
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] | [
[
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[
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[
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[
0.41923999786376953,
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... | [
true,
true,
true
] | Sn32 | Sn | A | [
"Sn"
] | [
1
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 1 | 0 | [
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0,
0
] | [
"Sn32_set.000_1219"
] | null | data/MD/0701/MD_1008852501574301458540701.json | null | null | null | {"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1... |
PO_4541196351969784467533796 | 4541196351969784467533796686412769677411682467167653333551286825739498271240873593889671522489768288551811653818689506746137018795980097776104920684493386 | 2025-04-16T20:43:06 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -558.365723 | [
[
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[
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[
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[
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-0.439790993... | [
[
90.78479766845703,
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[
-1.7777572870254517,
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[
-4.1798415184021,
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] | true | null | null | null | null | null | 2.718064 | 1.42201 | null | CO_9844539972179377813753839 | 9844539972179377813753839583928431889036495660762699516871091527140949495664927115742683025682147796127961694197208593767809132657053902413475526273732885 | 727901505249081312311648896814360530010134680748907961869025003780179986606480443155505858358531092616589582052115965309235813467401190554686241489295455 | [
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[
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[
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] | [
[
6.656529903411865,
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[
6.925340175628662,
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[
0.5001099705696106,
3.2031900882720947,
1.6560200452804565
],
... | [
true,
true,
true
] | Sn16 | Sn | A | [
"Sn"
] | [
1
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Sn16_set.000_1458"
] | null | data/MD/0701/MD_1008852501574301458540701.json | null | null | null | {"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1... |
PO_4535522131519318290883304 | 4535522131519318290883304272986482005549186539707964092053505988693745415301886525219072879601307171123822514091067492753662160928736142655045486649941846 | 2025-04-16T17:50:49 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,140.124878 | [
[
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[
0.00019799999427050352,
1.457139015197754,
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[
0.8910899758338928,
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0.4586710035800934
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[
0.4065279960632324,
-0.4810880124568939,
-0.59838002... | [
[
25.227781295776367,
1.1187485456466675,
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[
1.1187485456466675,
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0.9547281861305237
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[
-0.5483601093292236,
0.9547281861305237,
26.732059478759766
]
] | true | null | null | null | null | null | 2.373091 | 1.015353 | null | CO_1025010159308137389235291 | 10250101593081373892352913455646727359509085317636722463716294926645677624288138210215339785901968982885864796668308072801063088363377353139850609011289232 | 10034811365398075632750794127891576749760376283467843932700582075415777163259587286887127339083955939002662827664647172769317955988297201769857562870803054 | [
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[
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11.571842193603516,
0
],
[
0.12497728317975998,
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] | [
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4.2878899574279785
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[
11.603280067443848,
5.540890216827393,
1.4259400367736816
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[
... | [
true,
true,
true
] | Sn32 | Sn | A | [
"Sn"
] | [
1
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Sn32_set.000_959"
] | null | data/MD/0701/MD_1008852501574301458540701.json | null | null | null | {"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1... |
PO_4537982422595449275870211 | 4537982422595449275870211384263468465285338182058336753785007455324445669121392836044225237969984562387230005689310601937810567974443447994540606047347706 | 2025-04-16T21:43:25 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -550.764954 | [
[
-0.1569650024175644,
-0.0024160000029951334,
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],
[
-0.09850499778985977,
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],
[
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[
0.02644200064241886,
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... | [
[
105.93682861328125,
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[
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[
-0.49122631549835205,
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129.69252014160156
]
] | true | null | null | null | null | null | 0.278348 | 0.159638 | null | CO_2918238437027340878184547 | 2918238437027340878184547622654920336807082728210506365106050861061055675356903815398514556673327874360828157040022578889706413443024711521131536896250854 | 895061457244107087575719392337638579402733103696262933932147930868141929330636688266281762400526785330941037890106953525585690481986128307107777349218605 | [
[
7.0197248458862305,
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[
0.09587982296943665,
6.972436428070068,
0
],
[
0.051128558814525604,
0.15090930461883545,
5.6979217529296875
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] | [
[
0.1471100002527237,
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[
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[
0.049309998750686646,
3.4838199615478516,
0.013910000212490559
],
[
7.092879772186279,
3.5626699924468994,
2.849529981613159
... | [
true,
true,
true
] | Sn16 | Sn | A | [
"Sn"
] | [
1
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Sn16_set.000_522"
] | null | data/MD/0701/MD_1008852501574301458540701.json | null | null | null | {"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1... |
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