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_4875733315103217405238823 | 4875733315103217405238823678701856564093733486426365148840315795578450447229984387500856579297423676890380816334654217065102777477799256098659303396076061 | 2025-04-16T16:10:07 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -68.559402 | [
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PO_4878837975456807092193939 | 4878837975456807092193939388528107938003007805266280575070486695296324352976724416284019845712872119786770335434555801380324673855880635191573162517333692 | 2025-04-16T22:04:30 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.332275 | [
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PO_4878825441023143239934558 | 4878825441023143239934558662026154801742813119580474822570585561193820886680427160776336779645936404410100452860533079392322224673542661841422771009261423 | 2025-04-16T17:32:32 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.958138 | [
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PO_4883384197335101869673665 | 4883384197335101869673665448091581466908335636972108739971556616357936477547637590729968511108201445248908198870877983245085732076043439859889263957153874 | 2025-04-16T16:49:28 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -102.657738 | [
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PO_4881872411107850819728637 | 488187241110785081972863771624245702372430223050467519439318295640308863258435120897937108667896388540943256678662429577216924091298615410616684721287224 | 2025-04-16T19:57:50 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -66.27594 | [
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PO_4890960948473064586775669 | 4890960948473064586775669698360950836470203712490065114126859246589634908522154370243949714181230533690163312963269796582499679067195542198528471704678883 | 2025-04-16T16:08:11 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -65.329826 | [
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PO_4892863793492866269576494 | 4892863793492866269576494443339353474124722496373630042598152214663035034350196259611472989630219267533808032779011096742763672850735217888570942414110131 | 2025-04-17T18:16:17 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -66.321342 | [
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PO_4892172495817783708048507 | 4892172495817783708048507573760646722573339453458809052972533805688438849147991945295745871304761886312490776485196619120848827206001491826965217580179190 | 2025-04-16T18:35:23 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -69.034126 | [
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PO_4892010535643695706450071 | 4892010535643695706450071823693965345336144343894142040045249019097056164161811171356270145777028806813727706722600171445373151253508029461619096080142259 | 2025-04-16T18:27:12 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -70.939301 | [
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PO_4895261536609927573295670 | 4895261536609927573295670840328314064745301692409447635037631310376205376881848880519258837834826121726083299043941004805426366890946498338974627119960166 | 2025-04-16T21:09:01 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.365753 | [
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PO_4905175893709066800183583 | 490517589370906680018358320105040018434787363618948501087399068642371716468848971685056047391025960765792437470895412499987856328921455066801416343434845 | 2025-04-16T15:45:48 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -65.448509 | [
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PO_4905913117158510797579294 | 4905913117158510797579294492772124012149295235747445544800394205906824301050940621982512654341592142858151872056629682203410809071820517294612006630697788 | 2025-04-16T18:47:35 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.532715 | [
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PO_4905401644866840908357769 | 4905401644866840908357769536946409530710963740649350490180639785222668040152821069500547920464577331224258786658607242125122367889798117109476870078432861 | 2025-04-16T16:28:19 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -67.992371 | [
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PO_4899299881473743386228828 | 4899299881473743386228828592332682897886643469519947762949152871834986222600525624808223877043128694503951240437087632332190723170069968526046007986738881 | 2025-04-16T17:44:41 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -69.01889 | [
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-0.578537106513977,
-9.900086402893066,
-1.1647025346755981
],
[
3.5890610218048096,
-1.1647025346755981,
-3.9734294414520264
]
] | true | null | null | null | null | null | 1.770515 | 0.806604 | null | CO_4374892700802654572988335 | 4374892700802654572988335780129741864162149588070279265683227695036299257133505373092560325327860947990332604514932092816634027234106624679533705935504901 | 11452392113380697959849630631550125186964433476798951062802324060970912031789726218920650706552655429581935288851718933816010789261861858530757014492832172 | [
[
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0
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[
2.839679718017578,
7.7215399742126465,
0
],
[
0,
0,
20
]
] | [
[
2.2015600204467773,
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[
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[
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],
[
4.659480094909668,
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11.496600151062012
],
[... | [
true,
true,
true
] | In8Se12 | In2Se3 | A3B2 | [
"In",
"Se"
] | [
0.4,
0.6
] | [
49,
49,
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | 0 | [
0,
0,
0
] | [
"data.061_set.000_47"
] | null | data/MD/5160/MD_2726573268070736046235160.json | null | null | null | {"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"} |
PO_4898214507688270222062027 | 4898214507688270222062027962192985178275072716185823524950194402396383255407126934619622701635185554834766991000887658618994413705606265428520726288621351 | 2025-04-16T21:43:25 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -65.648621 | [
[
-0.5938460230827332,
-0.6797580122947693,
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[
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1.0511189699172974
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[
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0.17348599433898926,
0.801675021648407
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[
0.6561400294303894,
0.7167180180549622,
-1.282359004... | [
[
1.2182146310806274,
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[
-2.0545454025268555,
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0.9922536015510559
],
[
-0.03612291440367699,
0.9922536015510559,
1.7583799362182617
]
] | true | null | null | null | null | null | 1.710792 | 0.88328 | null | CO_6358678843602426661311807 | 6358678843602426661311807642315721206044072922713423219547082481537320118955160182669916045516496486420137739010272365088951542618902576620640478017138100 | 5553687080950833032280302675619725348013828792570629889814240803425407931792853593859209890168763302825089763353486960697433471434047452392916511431587241 | [
[
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[
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7.226160526275635,
0
],
[
0,
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20
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] | [
[
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[
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[
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[
4.443339824676514,
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[
... | [
true,
true,
true
] | In8Se12 | In2Se3 | A3B2 | [
"In",
"Se"
] | [
0.4,
0.6
] | [
49,
49,
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | 0 | [
0,
0,
0
] | [
"data.080_set.000_2"
] | null | data/MD/5160/MD_2726573268070736046235160.json | null | null | null | {"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"} |
PO_4898478016772031665270611 | 4898478016772031665270611352239806018019712598306360789981071631767201043558666885732529211033481055815007573449792053860655424746694058962158588038214831 | 2025-04-16T17:28:31 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -105.021759 | [
[
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[
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[
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[
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-0.3477360010147095,
-0.2080059945583... | [
[
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[
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0.6559125185012817
],
[
-1.1757293939590454,
0.6559125185012817,
21.95953941345215
]
] | true | null | null | null | null | null | 1.701698 | 0.868834 | null | CO_5489765431761083710166986 | 548976543176108371016698647052712347545067773130284172550049571836800126598308490796425148055574911111147009812746755323139580293320551952134194920488451 | 11176230224149154167981667431106035439590053622868317926177731780450031963044164549493450451110985883429630693770357628088653863279909767984830790174670949 | [
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[
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[
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] | [
[
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[
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[
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[
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... | [
true,
true,
true
] | In12Se18 | In2Se3 | A3B2 | [
"In",
"Se"
] | [
0.4,
0.6
] | [
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49,
49,
49,
49,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 30 | 2 | 0 | [
0,
0,
0
] | [
"data.001_set.000_46"
] | null | data/MD/5160/MD_2726573268070736046235160.json | null | null | null | {"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"} |
PO_4903303200006700078142066 | 4903303200006700078142066795234687113286358063297374565409082018791808418388868176480433917410503954632443092297659616008016902681163417902433105190222818 | 2025-04-16T16:57:14 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -67.362587 | [
[
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[
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[
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0.311271995306015
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[
1.3951940536499023,
0.9370260238647461,
-0.812605977058410... | [
[
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[
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[
-7.499871253967285,
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] | true | null | null | null | null | null | 4.959033 | 1.536775 | null | CO_3786668856201859716065943 | 3786668856201859716065943433024323995995276180237213273495371304596434008582144403111800755323018736243077616393952228860691070712615252216976437700049373 | 4661784750118084514467286301317109889685933750528355708855440864364574155925802403835764160643463797641155876213161613139508723947491638521458394275006420 | [
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[
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0
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[
0.24249868094921112,
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] | [
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[
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[
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[
1.7711999416351318,
4.650410175323486,
5.118539810180664
],
[
... | [
true,
true,
true
] | In8Se12 | In2Se3 | A3B2 | [
"In",
"Se"
] | [
0.4,
0.6
] | [
49,
49,
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | 0 | [
0,
0,
0
] | [
"data.111_set.000_181"
] | null | data/MD/5160/MD_2726573268070736046235160.json | null | null | null | {"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"} |
PO_4910225526185716923944533 | 4910225526185716923944533695782163903001031220078105748236504962322348176424832884479710686070661311714086741364951220315276313733751258020614555977561983 | 2025-04-16T18:32:26 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -66.708908 | [
[
-0.49777600169181824,
-0.22130300104618073,
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[
0.2031709998846054,
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0.6211259961128235
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[
0.33785098791122437,
0.29694199562072754,
0.4610840082168579
],
[
0.036688998341560364,
0.1180339977145195,
1.11224901676... | [
[
0.8187923431396484,
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[
0.9471476674079895,
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-1.041418194770813
],
[
1.6817593574523926,
-1.041418194770813,
-3.7668747901916504
]
] | true | null | null | null | null | null | 1.812389 | 0.874708 | null | CO_2206813579712720869297702 | 2206813579712720869297702983318513154501458518596134124844846497080562525171002076765283811330416708073852959459317768378444958426784830811785587856357108 | 1071490817635097476188448838569099823390445196664947680543195728798541544766945209057767801019963358746498307076841295157815074223556484390872224346011027 | [
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[
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0
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[
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20
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] | [
[
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[
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[
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[
2.6427500247955322,
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],
... | [
true,
true,
true
] | In8Se12 | In2Se3 | A3B2 | [
"In",
"Se"
] | [
0.4,
0.6
] | [
49,
49,
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | 0 | [
0,
0,
0
] | [
"data.108_set.000_67"
] | null | data/MD/5160/MD_2726573268070736046235160.json | null | null | null | {"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"} |
PO_4901761606326191680785210 | 4901761606326191680785210239668379119877024188494983991150452347272252685713691542026727864162755210972188136136309079871868914285205326787528418813177092 | 2025-04-16T17:11:24 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -68.625664 | [
[
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-0.17607100307941437,
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[
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[
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[
0.31929200887680054,
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-0.047189... | [
[
1.9715027809143066,
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[
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[
3.763371706008911,
-2.610530138015747,
0.9205509424209595
]
] | true | null | null | null | null | null | 2.515393 | 1.148095 | null | CO_3426925449253188679812687 | 3426925449253188679812687977891427960416571370652488661461425087208947476474517770954621068746869015875774113847744690119972329431282043229602427165689316 | 2016547956256673606282250677670282260189070029554945642216396517927156965902678835416123682281365967923847611615643262833115583484713186478411155462036453 | [
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[
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0
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[
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] | [
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[
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[
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[
4.020289897918701,
3.6659998893737793,
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[
... | [
true,
true,
true
] | In8Se12 | In2Se3 | A3B2 | [
"In",
"Se"
] | [
0.4,
0.6
] | [
49,
49,
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | 0 | [
0,
0,
0
] | [
"data.112_set.000_153"
] | null | data/MD/5160/MD_2726573268070736046235160.json | null | null | null | {"input": {"encut": {"value": 700, "units": "eV"}, "kspacing": {"value": 0.3, "units": "Ang^-1"}}, "hash": "2726573268070736046235160720521431789644597867968335543317393972166648078320442344803677110877070339084714637106252742807938138795187182689615633929446753", "id": "MD_2726573268070736046235160"} |
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