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PO_1000021529633780946262218 | 10000215296337809462622185273076254357314731590269074184878611838514289623309509359567975190458337519790354933274493845989683036475501827945395828875224412 | 2025-04-16T16:26:23 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -30.407813 | [
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PO_1000225350715429582997833 | 10002253507154295829978338227411277784545321442861922322114718310070932118551157200817284508838288851106675666018065711531893462200204785682157775674017896 | 2025-04-16T17:45:01 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -71.532464 | [
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PO_1000214357741726528456396 | 10002143577417265284563969630244974732987347931780975842523431967812496782535997032863445749686109082641596856523192202043519638063334341223224323498155741 | 2025-04-16T17:13:47 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -39.104723 | [
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PO_1000313609750827466339432 | 10003136097508274663394324117734199944013015060219933517159207125577184582113447621515846926847659486926755706224787795250315012899268532054535306426732356 | 2025-04-16T18:55:31 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -54.435416 | [
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PO_1000391688387786615013640 | 10003916883877866150136409828996490916101819762787846297095405734260554952748589604255061768762591509895390645358488632086790823628468340548350422846457238 | 2025-04-16T21:17:32 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -78.619204 | [
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true,
true,
true
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0.2,
0.6,
0.2
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23,
23,
43,
43,
43,
43,
43,
43,
1,
1
] | 10 | 3 | 3 | [
1,
1,
1
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PO_1000386566512397566552339 | 10003865665123975665523391198872080692451839097616779885587555835625659759401419285331904038847240460342623890716957434008450736711146974820755553168056587 | 2025-04-16T17:18:55 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -89.468112 | [
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40,
43,
43,
43,
43
] | 16 | 4 | 3 | [
1,
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PO_1000426835972221402373502 | 10004268359722214023735027445694466562821625532051667974266382763102561525143439324872574213164873686048971270706103423305024490981867147087943619428248026 | 2025-04-16T15:44:22 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -77.926231 | [
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true
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0.25,
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63,
63,
68,
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68,
82,
82,
82,
82
] | 16 | 4 | 3 | [
1,
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1
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PO_1000481169507988580216376 | 10004811695079885802163768119384634949165172301617685483135432640432755957334666124753488251894263475805049916692469129673752339934752766855942882104908336 | 2025-04-16T21:14:40 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -65.211109 | [
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[
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[
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true,
true
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0.25,
0.25,
0.25,
0.25
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69,
69,
69,
69,
32,
32,
32,
32,
79,
79,
79,
79
] | 16 | 4 | 3 | [
1,
1,
1
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PO_1000442707171487095403989 | 10004427071714870954039895188471711363875049913150745366063503243555692358784703996274737362674368478460580607417830060816530930600667566161225636726141635 | 2025-04-16T16:00:44 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -40.925683 | [
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] | false | null | null | null | null | null | 11.776368 | 3.728757 | null | CO_1069020342978917717761991 | 10690203429789177177619916834420443489677630604410570495898399463517546999843615563582849156640081532612542801613802992052448734548079906220664099108615505 | 12627279935573496011636324155531795684632116118052189989313471052263475076860527073878128933338465333137262328420242146865704677223195871968180108948254737 | [
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... | [
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true,
true
] | As2N4Sn2Te2 | AsN2SnTe | A2BCD | [
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0.2,
0.4,
0.2,
0.2
] | [
50,
50,
52,
52,
33,
33,
7,
7,
7,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000433785698309896865753 | 10004337856983098968657534614606093353954027392763871731191420126059287120723287985728559441765297193726640025009803371154562629146123476362505164917303715 | 2025-04-16T17:23:25 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -69.082043 | [
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[
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] | false | null | null | null | null | null | 7.809411 | 4.983999 | null | CO_2448499310208938931374992 | 2448499310208938931374992739920309366826401004869632197390914069715272220752576574324169520864173195249216955642919268853775411971388759209019885062363828 | 8612426526781666850854475693161124563122509444877873643080465635911688733604967032958117221589175677514330915253267955816588679239472010447675547557038870 | [
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... | [
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true,
true
] | Fe2N2Pt2Y4 | FeNPtY2 | A2BCD | [
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0.2,
0.2,
0.4
] | [
39,
39,
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26,
26,
78,
78,
7,
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] | 10 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000435733230467708056611 | 10004357332304677080566118896363427257311672118105056285465401271066885958815751068180636582484774114692056762803649728202355066235714560840118831505077556 | 2025-04-16T16:49:28 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -100.88498 | [
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[
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] | false | null | null | null | null | null | 32.260825 | 9.975928 | null | CO_5205443131319462071434115 | 5205443131319462071434115632057906713860863580597415170900972535504499219073368191440340720210006097879705471408299521276777932467162597651471318196777168 | 2146595105470523984855179428796484317336982395849941475928779213042363371208175003133031128765377842477156157321896049143694838931709370436443922578275358 | [
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[
... | [
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true,
true
] | Re8Sb4Si4 | Re2SbSi | A2BC | [
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0.5,
0.25,
0.25
] | [
75,
75,
75,
75,
75,
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75,
75,
14,
14,
14,
14,
51,
51,
51,
51
] | 16 | 3 | 3 | [
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1
] | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000530453389993245034306 | 10005304533899932450343064969839278542191741744483385726133514874488529425587682286806883580628280775888328348460178786298409491700943670854826274353676448 | 2025-04-16T18:18:40 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -33.561611 | [
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[
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true
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56,
56,
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34,
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34
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PO_1000532206048608596393669 | 10005322060486085963936698771873478633770407616188000018462509217689743263399487386620802667912765008850465842481728322758562375191790254574241859176230210 | 2025-04-16T22:04:30 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -27.975461 | [
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PO_1000510606760093819244056 | 10005106067600938192440563436341878069118066435576927715399753998649150026895395963344663597929728287990694563083716913089485470756752972910186379159509416 | 2025-04-16T20:10:06 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -78.898523 | [
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PO_1000530915609594215772092 | 10005309156095942157720921891333705494902728913588323552058117522655442678732167160191771563804272005884280261770693118447139230559814596556073317984575865 | 2025-04-16T17:45:08 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -46.050236 | [
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28,
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78
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PO_1000656569756988349366487 | 10006565697569883493664873861433166292192651324811219619228450167354694845651792773152540553528791404405624744536139982237093957588160444519467221999295699 | 2025-04-16T18:36:58 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -35.523055 | [
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[
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true
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0.4,
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] | [
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PO_1000719622445645861161650 | 10007196224456458611616506776586577474630358501433218310809378224789051175557426254114605990371006485768944268060907083434448387956425661716553201599677315 | 2025-04-17T18:06:06 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -51.088506 | [
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] | 18 | 4 | 3 | [
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PO_1000725503204619285648421 | 10007255032046192856484219679743905761229929779708591189468068369609988190863976668644723702110800852420723489005707117419223716696136715320379139225166215 | 2025-04-16T15:42:34 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -66.028982 | [
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] | false | null | null | null | null | null | 5.993338 | 3.541675 | null | CO_9568429891975363577441242 | 956842989197536357744124285975518586287106489399586515250143688438957285224535428368238651816341790744305231292026128290648993666644037115504431103671276 | 9932049255381818303686239478910123620171140429753111522410846910923843689484975860514278663161702222540335978613735326373568895281057224024434583657506352 | [
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true
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62,
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62,
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62,
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51,
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46,
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] | 14 | 3 | 3 | [
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PO_1000748280073570094410664 | 10007482800735700944106644660640122032479231382118049226384856745584040995688244917598591712038345400870208860936124514090937091021963471344871413596147076 | 2025-04-16T17:13:46 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -50.198665 | [
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PO_1000822012516631995046721 | 10008220125166319950467217774001238756919018297077059739409179105010214687045219075819526796438286023126367155385127605773480344460120424875836487864109924 | 2025-04-16T18:43:26 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -85.072707 | [
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PO_1000802388128202977399830 | 10008023881282029773998309159573169186894401740422136830482362046439413538184354198749232374080704843253109029709409761594013423304145016225167223103926219 | 2025-04-16T16:04:40 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -104.243239 | [
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PO_1000929254789250152171539 | 10009292547892501521715392306083214074833813611271924911115446781867086013490663322930205568999926621511850360828210557903740936365901072112228022936381028 | 2025-04-16T16:28:45 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -41.124736 | [
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PO_1000906313125707747455761 | 10009063131257077474557616529994467206059475922030846919993571158596483844726200462653650857187395114075796269842179450764521436672572466975382539075849490 | 2025-04-17T17:45:49 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -105.817486 | [
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] | 16 | 3 | 3 | [
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PO_1001080960535502563901222 | 10010809605355025639012223604171775417100518156863654625122007338550365111787162525634153098411908363288623214689083457145137023869786020823587769120268854 | 2025-04-16T16:46:57 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -132.610441 | [
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true,
true
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91
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1,
1,
1
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PO_1001068318511591963207360 | 10010683185115919632073603621214753240251584030032574185106047760872553340068212249163421451259546085596407352452768410621291885408363516482917328490897189 | 2025-04-16T18:22:53 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -29.374346 | [
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[
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[
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78,
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78,
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78,
78
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PO_1001095801720022205899059 | 10010958017200222058990592694889091861065333556777484283052189561480913610674597399889338662269057754477097365092771780121387945155767343981679108996941115 | 2025-04-17T18:26:41 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -81.668863 | [
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[
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78
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PO_1001010434246731706520939 | 10010104342467317065209397676558196647128368544045187920478074651657773045468112330539762268157097837805348674471808032542961801737045906099663023474918713 | 2025-04-16T21:13:01 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -92.615703 | [
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[
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PO_1001186680780587685803936 | 10011866807805876858039360161779206892183231074393038895335198946645730848472775828621348080709145348778956938382568678387861559698017079777980967288243981 | 2025-04-16T17:47:45 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -47.73638 | [
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[
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[... | [
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true
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68,
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80,
80,
80,
80
] | 16 | 3 | 3 | [
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PO_1001111932012095429275938 | 10011119320120954292759387932590399216086905048368950617496539704952571839896067181690201157266215806479085915646777137432078363067756572985778271845169317 | 2025-04-16T16:41:55 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -58.302948 | [
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[
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... | [
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true
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28,
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PO_1001132472315951086703688 | 10011324723159510867036886687943935203990632440429981426568528862932654236899137314382788060469814642067672836812846249511394641792058453172427353295467677 | 2025-04-16T16:57:08 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -36.169211 | [
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[
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[
0... | [
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true
] | Ga4I8Tl4 | GaI2Tl | A2BC | [
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53,
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] | 16 | 3 | 3 | [
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] | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1001250421966483124842394 | 10012504219664831248423941427907247877051341910122993319601596700989769001858049057203262909383757555212845326119834727785030821994981400469288333908543709 | 2025-04-16T16:05:10 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -65.17106 | [
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[
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PO_1001290544308846570410565 | 10012905443088465704105650028117615285856079515779004485591288309076854196788156948328130849375314119612838378858614650305642520804152246508239748129392908 | 2025-04-16T18:28:12 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -27.122704 | [
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PO_1001275365498161696872008 | 10012753654981616968720080737832907697261151915286438102012077651741895429407428873298406556196286504764463896790937825482675857725253495113801452062834672 | 2025-04-16T17:54:52 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -62.363824 | [
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PO_1001221158576521834742259 | 10012211585765218347422590284229791592924938556829335094584823884452694857238353537727335117018745428294278045592627499174888716129169254381141096530075586 | 2025-04-16T17:55:53 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -33.440296 | [
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PO_1001391838174113717664510 | 10013918381741137176645106961198407624380072397556840329104508091181424731539360598516168453840707455393066272945344091169031936921845371692935745248842360 | 2025-04-16T21:27:46 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -99.843406 | [
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PO_1001372678214799231372443 | 10013726782147992313724437747609471474496115211265388875609120616985351417408769540659885095356162396708536780709846852694263502451973363684166958788766429 | 2025-04-16T21:51:00 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -123.56741 | [
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PO_1001334127218203162604257 | 10013341272182031626042577585688976029461211440486055343997311848279930306535335768428920350361874512498882837441392932384313438646760028176636268108981603 | 2025-04-16T20:46:05 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -65.725638 | [
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... | [
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PO_1001358276273231070340791 | 10013582762732310703407911906666579918211237846365435062543123948456221997159430067460145566346290158794509414592424284849141145634714717746212056876051487 | 2025-04-16T16:05:52 | DS_vxd0mrt5it19_0 | 2 | VASP | PBE+U | -36.191683 | [
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PO_1001325102406906468775480 | 10013251024069064687754806524320460123684953699820616419640147288606498968611241961301868485590921271101935067570031345658512990785164940723037162623583512 | 2025-04-16T21:27:22 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -56.691938 | [
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PO_1001497689627728515522227 | 1001497689627728515522227859020797306491462994911480703159292531045112376296331963943603041944754075232785355047989568139401538938990833341335997640149173 | 2025-04-17T18:06:06 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -72.545853 | [
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PO_1001442154077837846258479 | 10014421540778378462584799128101157114390062737894053377892097544071677778063316621134225621899334150110545626499676894781075934001117453428194000859098172 | 2025-04-16T20:52:57 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -48.193134 | [
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90
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[
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PO_1002528812536959284801077 | 10025288125369592848010778921045949780814702735550645655523600194829583754700224367577511173560334952108780270689868239900650250296792014333153504724367446 | 2025-04-16T17:13:10 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -58.977792 | [
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[... | [
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true
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PO_1002518003194463152374524 | 10025180031944631523745246288264586918927731354063042049973930168924070917099876091171246581659030954512925134414068937554743574303129430226472325316212504 | 2025-04-16T16:51:35 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -44.103327 | [
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PO_1002691911948685720230790 | 100269191194868572023079035962062543305347168163979505820685568564341348971173862055488366661083818550342041350207882956512381339399480969208035546772132 | 2025-04-16T18:09:29 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -28.781758 | [
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PO_1002663559213952854036293 | 1002663559213952854036293541287818882084521329352968434916113368081268406430534795508437232539510230407609267453520862857058294174002632605447127540943178 | 2025-04-16T17:14:02 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -40.631136 | [
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PO_1002695508913791484026267 | 10026955089137914840262678021463574086418630838416655762134196007268052910535311493513674665952256889760620527666872911412707677341665103316011029622791219 | 2025-04-17T17:35:57 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -102.674206 | [
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PO_1002728073932816843545104 | 10027280739328168435451044016575895374035897468282154627036110170782900164887074464239501051501218281131248691082669173337079745361921698441565562398574936 | 2025-04-16T17:42:29 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -58.545159 | [
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PO_1002785037438395302533820 | 10027850374383953025338205585493434377200993656799591118870494337770376510318445740890449178493895434904286250219267576204255966795606243185283271929122646 | 2025-04-16T18:31:03 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -50.351171 | [
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PO_1002740729685407706341952 | 1002740729685407706341952281627075059359157262971243303104640155720766133045116685663917604796694339975520703316919106175017090339852881563409726424986377 | 2025-04-16T21:23:51 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -70.144755 | [
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PO_1002761702066328709074445 | 10027617020663287090744455784350326219980787458457686140707923430516502181476353326122903330585878685455147327416436043800233532122013876558855945276120456 | 2025-04-16T16:28:19 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -16.692535 | [
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true
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PO_1002861491928944655905931 | 10028614919289446559059312273754094160270903765874638207377176828665502040022852160729880632488918043547897093059491838775005791213345180486890454483847246 | 2025-04-16T18:55:10 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -46.264543 | [
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[
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true
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17,
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PO_1002832332704686607270037 | 10028323327046866072700379138848885988867513560342994811519855577667740068155008486646437482528142678827800005145209939785325161674476564954054833435603327 | 2025-04-17T17:45:49 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -97.322845 | [
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[
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5.285... | [
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42,
42,
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PO_1002818281139173142449728 | 10028182811391731424497289970536387096116345728258033686613711886464393593064690715298597586972737387851692066904163413177159608714154860997368842289997630 | 2025-04-16T21:13:40 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -26.032838 | [
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[
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PO_1002884969926071245143421 | 10028849699260712451434211915057720059842485780894647172982848203122678624021189790848022750099573616233557481257392264185190057381904686734662779137078141 | 2025-04-16T17:56:02 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -57.008519 | [
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[
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[
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true
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46,
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78,
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78,
78
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PO_1002964198816713103286010 | 10029641988167131032860107312676943490124183512013639118440016839972894591600023630102471290647806402451886811457327953556857330003665084470717672696379209 | 2025-04-16T16:10:44 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -77.265275 | [
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[
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[
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43,
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] | 10 | 3 | 3 | [
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] | [
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PO_1003098403638161252629959 | 10030984036381612526299595246100399761708620773318475063400883113287051620110895343229881111637709567744350821656956013947621589772163498261083282778023329 | 2025-04-16T18:08:56 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -67.291008 | [
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[
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... | [
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] | 16 | 3 | 3 | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1003087620563703139155364 | 10030876205637031391553648926765989939956936552241303462071560084838550850008155427997803124408655265801310392689842780008063061726080737321542510723725244 | 2025-04-16T21:22:14 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -83.942343 | [
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PO_1003100932647929722134019 | 10031009326479297221340191654975318376076507158052316119053292534867644059486485442025745585070631085854204979035845564741302963903706568076210924494183676 | 2025-04-16T21:57:13 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -72.210799 | [
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PO_1003279736459927173292763 | 10032797364599271732927638411576757814292123304813829912113971862169019896365030738543096790701912775201342256637560615311072251677138180236878134090086342 | 2025-04-16T16:00:44 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -44.635662 | [
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PO_1003289948733061078087868 | 10032899487330610780878686658815398606345868878733242364876540642989430302661096923232872991487851421524657817960428409905519097154362648598634802301020185 | 2025-04-16T16:07:25 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -111.198308 | [
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PO_1001665500707920345342476 | 10016655007079203453424762532799383324609479405496228244584983425393083820379464078507676758523223344271748440187997509919661977793125187203535021416461263 | 2025-04-16T18:01:58 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -44.555499 | [
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48
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PO_1001614619822155720737896 | 10016146198221557207378960679412008628836137609825472614234756145930279392456140852670866350811784017090214446608335844680977513948845611318565426295283975 | 2025-04-16T21:09:01 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -35.543649 | [
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[
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PO_1001651976819962292368379 | 10016519768199622923683799096327957376829237616496805814732506719895039225015347541774633305418672670554401533158590284342721948152278679862069026062587406 | 2025-04-16T20:34:36 | DS_vxd0mrt5it19_0 | 2 | VASP | PBE+U | -55.367472 | [
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PO_1001884551231264390980080 | 10018845512312643909800800072875553193011228624672317447510656003216072515503115367984625384469767136162140053622867967329493048729258595411324451361573922 | 2025-04-16T17:32:29 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -68.109617 | [
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PO_1001752050239336882978524 | 10017520502393368829785246239917160324747469106375482475366669083922620136109853366946679438145088305553754971321025368518316120018005974654148266352284153 | 2025-04-17T17:35:57 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -104.9357 | [
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PO_1001761544870054422967943 | 10017615448700544229679439353892760789886496527511492830522743678603645449028663879263910682523588304713750945531864654771014146513762860083962745997280806 | 2025-04-16T17:50:00 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -72.139417 | [
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PO_1001769459298746280624899 | 1001769459298746280624899637036131632895968081968462990479004735300555071334313680783649649551006978614916302730308035826728905791494546532973958634385671 | 2025-04-16T21:13:01 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -36.685978 | [
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PO_1001982122794959601448747 | 10019821227949596014487471539817614502907347552429332434624317876172358475492103351956156643910108288195919661749414510691745065565954667553327476391212984 | 2025-04-16T17:23:25 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -58.221843 | [
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PO_1001940700497527272231958 | 10019407004975272722319582020833404436243783096224046761197151641582905455931563374882823844810623847555615529897150452875425624997797473790830998349135687 | 2025-04-16T16:09:11 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -37.51041 | [
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79,
79,
79,
79,
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1,
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PO_1001946809408323349771002 | 10019468094083233497710026653470741036606394141940763393201271852770998143066914015801583087157553294938638661152641188486824287516212219635344931827879138 | 2025-04-16T21:29:37 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -109.263349 | [
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44
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PO_1001911867971516559282951 | 10019118679715165592829517166858922160179489998168382897320251196015616530184713102154026641886717821816947138660122897468063607836335425337184953252403811 | 2025-04-16T17:54:49 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -38.577779 | [
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PO_1002045393324555851165563 | 10020453933245558511655636972590431361177259793532367633071362562137052984545224858873752145018487541987764058754354307535388732266026054841921419097260855 | 2025-04-16T17:26:47 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -34.958794 | [
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80,
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80
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PO_1002252895294660155043681 | 10022528952946601550436817827413435546447480122057022799981221343849432228419345482401954923264262758393364233627131899302208834506869004598690807119275616 | 2025-04-16T18:06:19 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -97.075304 | [
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8,
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] | 20 | 4 | 3 | [
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PO_1002290129140853966480201 | 10022901291408539664802013748370039358223396618518988721988395361597312719105915774860309302116846770940290328765093236216185547324003171918480161309318564 | 2025-04-16T17:39:39 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -65.470639 | [
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... | [
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PO_1002290892023279040810507 | 10022908920232790408105077448607001803825650602299786405378597553597592514497585726462456066956436409845996004804039707868652244315241035145949282323860470 | 2025-04-17T18:06:06 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -46.082491 | [
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[
... | [
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] | 16 | 3 | 3 | [
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PO_1002185003956560204458145 | 1002185003956560204458145410359966529259512448637998213804342651177235022518433105275691753884652490534301659810617247444328914291509187441093907591736757 | 2025-04-16T20:38:45 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -59.215417 | [
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PO_1002171737920363822083372 | 10021717379203638220833720400940647630862295644858044854798286644356566868677635154876715491465442299932695635258411029782815012973618045524105694941664256 | 2025-04-16T15:44:08 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -36.340825 | [
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PO_1002181667862681796772833 | 10021816678626817967728330311008552920551054414127750851241212399669953418183615592530590831243656256330603765370045066162029142982296928347576361904207465 | 2025-04-16T21:51:46 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -77.198668 | [
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PO_1002132153272903373012437 | 1002132153272903373012437277373111776115166429327790697767529892856917929244037512755049857451612146816915032405343921415068092669656068257865765223076846 | 2025-04-16T16:51:12 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -41.509741 | [
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PO_1002377996432957797236060 | 10023779964329577972360600348852526424740239225660483258443807885908726648877635204188706218864699239321905470415057993928354483839110042075620751446389427 | 2025-04-16T15:14:02 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -38.602019 | [
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PO_1002405735401541478819379 | 1002405735401541478819379578009612626568433735094633694623682550818230724055839442217839432042119627539549144069250548407708493990322847925246025052307079 | 2025-04-16T21:13:01 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -56.594744 | [
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[
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PO_1002498625084008835606714 | 1002498625084008835606714139867183038715605480012707579758183192825822538186695869318567967724866940152501171827308514078462854037853200218770404566258524 | 2025-04-16T22:03:29 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -77.421627 | [
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PO_4910499633667502718114963 | 4910499633667502718114963643719846346585217301007778755189013893243422505696575243906718807846659808846119298520424352103033763689287903117751888842743641 | 2025-04-16T19:02:16 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -62.314813 | [
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PO_4902182541452665094918654 | 4902182541452665094918654181114382762789647573036078117973008623258397530576454104672701336307968992290618510975260083040316270606874693436895927214524159 | 2025-04-16T19:03:17 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -37.49417 | [
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PO_4904127341901881200352798 | 4904127341901881200352798569411688950783620272571784492691775643234719570015881469866384029719892928605993973728579189691479884781562007701495971785545354 | 2025-04-16T20:11:06 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -78.748142 | [
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PO_4904818188255696352003455 | 4904818188255696352003455859151411705181057486065567224048024447314735903510843649919823386352434382877576723009279573500389285161766373991857268014838295 | 2025-04-16T16:26:41 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -17.400144 | [
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PO_4904586977762797106929291 | 4904586977762797106929291246173306842819843017484554751657533582403011070967722262640438624474809298863442781377721700349022325180712409398444353360829679 | 2025-04-16T15:42:59 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -97.655748 | [
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PO_4904656511663960900131239 | 4904656511663960900131239225442085648463992478736505848691435639360843412160495419953049253289142512390695180215222121529451339723849015703492554980116452 | 2025-04-16T18:27:25 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -52.355214 | [
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PO_4904058449589832910243054 | 4904058449589832910243054312311285810579588064266402476392501641562095975470883205705632483220613453268101220205076816389044356181987160146068167404795916 | 2025-04-16T18:40:35 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -51.473019 | [
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4.044958418647439,
4.811869859097147,
1.6966928341406156
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[
1.3644822054818717,
5.118480381019424,
2.021349750091505
],
[
5.697470356787448,
6.503602033503082,
1.5657826007298126
],
[... | [
true,
true,
true
] | Cu4Fe4Sc2 | Cu2Fe2Sc | A2B2C | [
"Cu",
"Fe",
"Sc"
] | [
0.4,
0.4,
0.2
] | [
21,
21,
26,
26,
26,
26,
29,
29,
29,
29
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003015262_AB2C2_10_spg127_4_0_rattled-300-subsampled_emyeh9__file_ix_33153"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4904461183909199672677577 | 4904461183909199672677577346195205480571651599213255817886161105912468191937311293191159206103779520555922773891749626237043289464259373917819272171362826 | 2025-04-16T21:14:40 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -77.479942 | [
[
-2.1568408,
2.45981505,
1.83293544
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[
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[
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[
2.08955817,
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[
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6.86732936
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[
1.98749896,
-3.3338... | [
[
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[
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[
0.05817783389477855,
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3.55933109190411,
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[
0.6819475685514036,
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[
2.589555430516713,
4.413270301935647,
5.18527851060565
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[
... | [
true,
true,
true
] | Mn8Ni2Sc2 | Mn4NiSc | A4BC | [
"Mn",
"Ni",
"Sc"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
21,
21,
25,
25,
25,
25,
25,
25,
25,
25,
28,
28
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005459764_ABC4_12_spg216_3_0_rattled-300-subsampled_xb57b8__file_ix_32495"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4906908199724777135177138 | 4906908199724777135177138717694343910845335953436743645884113443763396950200474303333962872246224192973031183205401583284808281313098062389153371944965455 | 2025-04-16T17:52:48 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -80.362068 | [
[
-1.01995613,
0.72356209,
-17.05861377
],
[
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1.41558776,
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[
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[
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3.90614747
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[
8.78557474,
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[
-0.34851884,
-6.2... | [
[
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0.008761459356453992
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[
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[
0.008761459356453992,
0.016355223222465836,
-0.16675264422258132
]
] | false | null | null | null | null | null | 17.10439 | 6.747573 | null | CO_2828509597738078954638736 | 2828509597738078954638736883517032193014755549568732391357689374581552081192452974247514529476358734174996507950919547380789420899188986845139761819938528 | 3545717816896103928300905077644074903708737239389299294879028077887966140012484407345524592329967007258898865659828149559125458833906971186678308615060231 | [
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0
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[
5.146256018492843,
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] | [
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[
4.888146172437465,
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[
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],
[
7.7063327863215205,
6.4575862299944635,
4.991170501400957
],
[
... | [
true,
true,
true
] | Au4Lu4Os4Sm4 | AuLuOsSm | ABCD | [
"Au",
"Lu",
"Os",
"Sm"
] | [
0.25,
0.25,
0.25,
0.25
] | [
62,
62,
62,
62,
71,
71,
71,
71,
76,
76,
76,
76,
79,
79,
79,
79
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001376663_ABCD_1_spg216_4_0_rattled-300-subsampled_muj98t__file_ix_35167"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4906002653702187688555168 | 4906002653702187688555168069760485717933494180165895553800458958560247492576750399495724075105070382323785467385469919943892288729236388354529693451244419 | 2025-04-16T21:43:16 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -90.210322 | [
[
-4.73410123,
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[
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2.32147544,
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[
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[
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],
[
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3.93313289
],
[
0.22267693,
-1... | [
[
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[
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[
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-0.19274228600078197
]
] | false | null | null | null | null | null | 35.766668 | 9.234881 | null | CO_6651713944013987266931299 | 6651713944013987266931299221891317673100887683561871254548750515184262619432120218386421166338272959006817249346240270154278389283395627152427060461683507 | 10271917238616297317596558197511254060862705495268850799857648141771986252024749928064267861312299099274836713786669133320865740573057270281198942720317916 | [
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[
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[
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[
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[
12.045197343801508,
5.651967397515399,
2.0126779908224477
],
[
... | [
true,
true,
true
] | Os8Si4Te4 | Os2SiTe | A2BC | [
"Os",
"Si",
"Te"
] | [
0.5,
0.25,
0.25
] | [
14,
14,
14,
14,
52,
52,
52,
52,
76,
76,
76,
76,
76,
76,
76,
76
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm004192525_ABC2_6853_spg71_2_0_rattled-300-subsampled_pnz36n__file_ix_11774"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4906589631295326615494526 | 4906589631295326615494526993254018650180767225003774410365864277513915519842060569026910748348302707403163038392832935820922144110448448090180808370915086 | 2025-04-16T16:06:20 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -46.567311 | [
[
3.12359688,
2.58559449,
12.38206508
],
[
0.25659352,
1.32461578,
0.83512943
],
[
1.27704196,
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1.3613236
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[
0.26106335,
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0.4656667
],
[
-0.38920775,
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0.22254578
],
[
1.71137185,
0.8970393,
... | [
[
0.03310932023431508,
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[
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0.025646304768498596,
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[
-0.026692650394964497,
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]
] | false | null | null | null | null | null | 13.029109 | 3.820217 | null | CO_3820427987778040109942238 | 3820427987778040109942238705661391225423652332239875242708539481173589388322629374031965497802797324224375017830583443179299678636767764167002451548878719 | 9613912297336637190304608679856438869277323754361672103100721195377303292080947468266455477634348200057591621928245083333290960139389645161791119773736392 | [
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[
0,
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0
],
[
0,
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] | [
[
0.4505153495265938,
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[
0.26394549629246683,
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[
2.7037095336860077,
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2.1322592546370784
],
[
2.14681950506868,
2.310282092360081,
7.54869639671679
],
[
... | [
true,
true,
true
] | B2P4S2Y2 | BP2SY | A2BCD | [
"B",
"P",
"S",
"Y"
] | [
0.2,
0.4,
0.2,
0.2
] | [
39,
39,
5,
5,
15,
15,
15,
15,
16,
16
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001763785_ABCD2_2_spg123_3_0_rattled-300-subsampled_exv3vo__file_ix_26795"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4909438396204069647280369 | 4909438396204069647280369680341898457791764897787539683346405256382300953775383222816627954742802284817554844369341063515736147154478227279722294162879573 | 2025-04-16T18:45:21 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -36.270797 | [
[
0.79364249,
0.41558459,
-1.03705661
],
[
-0.29083668,
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1.13330293
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[
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0.17131373
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[
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],
[
1.91880116,
1.3242762,
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],
[
-0.04758192,
1.29804... | [
[
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[
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0.007051974512871383
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[
0.004209064208309786,
0.007051974512871383,
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]
] | false | null | null | null | null | null | 3.317632 | 1.644215 | null | CO_5880287846657388086112174 | 5880287846657388086112174176112565437762356727069468336554893222387838115904341930730553787483811887923290714326398680563226485189411427145100247418750782 | 11323361260108806684129116156555417371358957280478688541624427533646902323445709909779420645792733987892988664302900910576915111618504172462374670330843569 | [
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0
],
[
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] | [
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[
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[
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3.649764985518274
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... | [
true,
true,
true
] | Ga2In8Sn4 | GaIn4Sn2 | A4B2C | [
"Ga",
"In",
"Sn"
] | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] | [
49,
49,
49,
49,
49,
49,
49,
49,
31,
31,
50,
50,
50,
50
] | 14 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003464929_AB2C4_1148_spg71_2_0_rattled-300-subsampled_iiiibq__file_ix_4608"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4909724270657812462446985 | 4909724270657812462446985401187657638544293602925017384607058753136474806589888498928594846389390182402435223626832461378184067583632291043406455566957523 | 2025-04-16T15:23:10 | DS_vxd0mrt5it19_0 | 1 | VASP | PBE+U | -44.416322 | [
[
1.20861568,
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],
[
-0.11284766,
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[
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[
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0.09012383
],
[
0.00737253,
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],
[
2.54620694,
-1.1748... | [
[
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[
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[
0.0009018587752694289,
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0.02767282494601734
]
] | false | null | null | null | null | null | 3.606491 | 1.907668 | null | CO_1089166015655495328377063 | 10891660156554953283770639991663022486631938685776878039045029583301621249309424180550525894525660682136483897873544365438433178440872490453320457801026902 | 2880494491554063361839777709808114961860242744182334307529083762606973182825621032100033185065870818159580820880904364840388002691926748156050399495888783 | [
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[
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],
[
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] | [
[
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[
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[
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5.069230488814389
],
[
5.216854491049739,
0.022981165594532216,
0.519109692388133
],
[... | [
true,
true,
true
] | Ca4Ni4Sb4 | CaNiSb | ABC | [
"Ca",
"Ni",
"Sb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
20,
20,
20,
20,
28,
28,
28,
28,
51,
51,
51,
51
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003158492_ABC_12_spg156_1_0_rattled-300-subsampled_krzqvp__file_ix_21676"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
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