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PO_4372113116691269941530135 | 4372113116691269941530135000033428406424315935580608875063590026441266334717928725427386623454279990046585641920867927713605240724937528141479465292688435 | 2025-04-16T20:03:41 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -94.225683 | [
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PO_4372544721892027518664248 | 437254472189202751866424861040700859649928303508828096851974969131853129397276271992274372574217600172306315223765760836407618718533378458601005810987575 | 2025-04-16T16:29:44 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.762447 | [
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PO_4372271492720514041220372 | 4372271492720514041220372360990521879863694446604435587286209450259536473213525015463724891962334696688105472626048100280917074947397437229186103996819244 | 2025-04-16T16:46:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.751148 | [
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PO_4353939665963296910817003 | 4353939665963296910817003207299041014492251909880074634916522106589976372242307839640398733821271495858259245569028588691883618933237995391774631741028833 | 2025-04-16T15:18:43 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.348219 | [
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PO_4354417526096691491978455 | 4354417526096691491978455713712842124229372172165706797326121170444016900541289272004271916322150602134822819697175016306610558564602201852969568980609452 | 2025-04-16T20:25:58 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.76626 | [
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PO_4357938831143118246931699 | 4357938831143118246931699196976828853430811559019735663749826463963169769866977577696146316765566316521469979055541332939378412004779571465219373365995391 | 2025-04-16T19:57:28 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.753246 | [
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PO_4352911474982586712005531 | 4352911474982586712005531055662010474575951864057849607372755046609390548369160526967844532686822734245527806992369657723573602321969046827037942760029143 | 2025-04-16T18:45:21 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.792981 | [
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PO_4352216765488620661881844 | 4352216765488620661881844446897726497569444351795737329211331544075526524503740521589392335488632241430453164939417889591334261636365347609471455519821548 | 2025-04-16T18:07:48 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.207238 | [
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PO_4371001760397626236762941 | 4371001760397626236762941720300185656246292764478653709221296018954501549684663361696131685149244679012631257664203812473799390361015292673972034471826849 | 2025-04-16T17:32:32 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.703566 | [
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PO_4363139786396531560440560 | 4363139786396531560440560881709132641466892899552680440766315903255270857087694853276091174315658095713519597914471831697132574497721563893956718012095503 | 2025-04-16T17:20:23 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.419494 | [
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[
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PO_4389890546200811071156437 | 4389890546200811071156437036961607980059702131486421048269944525926097035510673001447178634461661295218395853543844169661955763630395144108245222976101355 | 2025-04-16T16:28:45 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -139.644521 | [
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PO_4388309958818705794566998 | 4388309958818705794566998243057030798764891497588499019420299078575566700394751720610616620494310502894091522792771886198440368609596061441696136038562852 | 2025-04-16T17:49:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.482021 | [
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[
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73,
73
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PO_4390678500081290701132956 | 4390678500081290701132956598295283380304191046502006595876254011963114681991935846461313823992139435364136200393753092617154898455512871189662399258774811 | 2025-04-16T18:27:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.799009 | [
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PO_4377744745227168106297140 | 4377744745227168106297140722203357274611416654055734839925355402547022090963828113662504061037903758718262667652442225712547468182936783105412645419083629 | 2025-04-16T20:35:09 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.478989 | [
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[
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73
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PO_4378331850849044656533210 | 4378331850849044656533210264031906104273223273702122030133030484126330845266520185211665365763996770944423477002518407419578531552045470688645762533181284 | 2025-04-16T21:12:08 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -1,419.101446 | [
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[
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PO_4381323421753243173319179 | 4381323421753243173319179308587629694070662201584893279816046982862270785029424324338462593279935157915384550178552039653286085027354309522127985038539498 | 2025-04-16T21:30:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -621.607847 | [
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PO_4394359274732559195289625 | 4394359274732559195289625052757992403417566206141607314687064800509562960615183849404730108765582410456122312655386379669337889322632453270307371005913685 | 2025-04-16T18:33:38 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.770757 | [
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"slice_sample"
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PO_4404800250211663389739093 | 4404800250211663389739093664653655788672383044201377618498422660557253674915329147585924372197865001413022153071235003077100434367727097886232759692170038 | 2025-04-16T17:20:23 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.28798 | [
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[
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[
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] | [
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73
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"bcc_distorted"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_4398242751307891144497667 | 4398242751307891144497667827957395845085113223646212315535223582064796282841404269097786491221978684765632109998595763896169792334991844524971852022448761 | 2025-04-16T15:42:57 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.796685 | [
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[
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73
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] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_4405221531358555151058556 | 4405221531358555151058556224687415734465601180397787035743067534881425485126248234481722670111444180102009019971463784267795619490029923386721173306569217 | 2025-04-16T17:52:40 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.742464 | [
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[
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true,
true
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73
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1,
1,
1
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"slice_sample"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_4426603286016418656516288 | 4426603286016418656516288712873764596243379172738167116622742142934845228395936382035150685844723701306826492436491374243878340637880681791747938667778040 | 2025-04-16T20:51:28 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.758514 | [
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[
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73
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PO_4426305512657097026402464 | 4426305512657097026402464595031016457192952429071854726800638560863612863164880474021532433714256248304682157837057029861289960608212245692764064319190725 | 2025-04-16T20:08:41 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.812552 | [
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[
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[
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[
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true
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1
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73
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1,
1,
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] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_4425667889757687994381875 | 4425667889757687994381875205183645837347041821952264331818428516234502394401473738502108904557143739023290281127178033173258152859894156358565749371112556 | 2025-04-16T21:28:46 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.338003 | [
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[
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[
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[
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true,
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73
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PO_4431005770176902594352964 | 4431005770176902594352964723032793667667310160367658666031611650517785870546288977227623650682881179224664919115322086524031662235218459255650423884804803 | 2025-04-16T16:26:45 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.780941 | [
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PO_4424738928657714615962840 | 44247389286577146159628406246692575833281022255107770825860041313886777025590407624992631122883032165096488302703093328185479270765899192457017133373947 | 2025-04-16T21:21:56 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.783293 | [
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PO_4426126998775921467842734 | 4426126998775921467842734387299596238546346640742859526608630241463152012041068189021696377657558567765194792327503297066287436190647959831953061990108545 | 2025-04-16T17:17:08 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.535062 | [
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[
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[
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PO_4409565269121747371943908 | 4409565269121747371943908242078172971045203354044837064819242393139868313132567372337897989660837060715395132973980983578165493482017230528059913244769270 | 2025-04-16T17:06:25 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -1,376.053686 | [
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[
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PO_4409801384128697626990654 | 4409801384128697626990654212374552271177929559474976284290610124290446019445287058897199423471803838851552894989804058653657032785473864975420953261317941 | 2025-04-16T16:50:09 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.920854 | [
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[
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73,
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73
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PO_4411412867150978117228076 | 4411412867150978117228076200917792387924745547281323191524186447292226427289520464461521016831344813599172613544096303100192658177955497009266557396964912 | 2025-04-16T19:57:22 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.529857 | [
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PO_4415023869348656778782590 | 4415023869348656778782590863873374955254642590230334468288123334895743831364284846877403531825265332724816169611171123321853317572601003353524307727287163 | 2025-04-16T18:22:38 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -10.839922 | [
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PO_4410177785388606735126957 | 4410177785388606735126957941755530277638023021816075508264394236221890423899887664643397908126776284367428226555959501749294142459048643659733612298944798 | 2025-04-16T18:21:24 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.567173 | [
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PO_4410071234408454055592677 | 4410071234408454055592677609772238822338095418906252758751943821911427831374643127544622778112770020146105832229566046358766288521571843662832591935132658 | 2025-04-16T21:52:07 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.78595 | [
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[
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PO_4410102302854458796033843 | 4410102302854458796033843303458004160757050153054133113959480933356584166781388951540867802989659410949395356653642563580874535079796990457213284436064569 | 2025-04-16T16:44:56 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.801633 | [
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PO_4414802255256083125336333 | 4414802255256083125336333537336552646577070176902640794931011691936311051608826299435394251265983334671485504034692773197760294364088202405174529111307014 | 2025-04-16T20:59:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -138.082795 | [
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[
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[
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PO_4806530812360141338838045 | 4806530812360141338838045983033466167211521654901616763970575708452472963157755628741718518673982752745729195390056774602352120316059878846761018835208952 | 2025-04-16T21:28:46 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.501459 | [
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PO_4808101963284693825774008 | 4808101963284693825774008396586626621791946887286376424562101413262659149734154548697642834645206092668792936517787532776707244438685505852943805023632927 | 2025-04-16T16:03:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.748904 | [
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PO_4824005085616946215906594 | 4824005085616946215906594116794244614427268919379450252282238507086846601375668166783191715326216002318403760559878779834716403785090573565389832499903384 | 2025-04-16T18:14:58 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.595188 | [
[
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[
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73
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PO_4824631186635686155835201 | 4824631186635686155835201170371035096816694903654231302098116566252831146731444341853962373189788176416320976721071273720559218682384426551589165065173389 | 2025-04-16T20:16:22 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.793343 | [
[
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73
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PO_4830186985800705991905405 | 4830186985800705991905405105891677285605632658590591538307054305358440785956442496479476044087119208652123706237199427142857450983081223270005561054013356 | 2025-04-16T16:05:52 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.805816 | [
[
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[
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73
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PO_4818248482673765667709625 | 4818248482673765667709625103020698199628536365555362263875632694497568140336627536306417337237205196104052753692739367331870954044430276742019326828662865 | 2025-04-16T18:11:21 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.794728 | [
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PO_4823136201644368887276909 | 4823136201644368887276909451504228739106555372923927260172530299518456935210273751268754304018127794100548633217907330548611881122520668527679118581513666 | 2025-04-16T21:43:25 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.725529 | [
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[
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73
] | 1 | 1 | 3 | [
1,
1,
1
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PO_4845108524304092422604367 | 4845108524304092422604367384267840495140099105359645261343160396921455828304606273791033490694485503640821531120190486002975827668616353300990952339071869 | 2025-04-16T21:43:16 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -22.906612 | [
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[
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73,
73
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1,
1
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] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/7394/MD_1272092976825036059217394.json | null | {"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_4845737960828557517316424 | 4845737960828557517316424015692700033290799691708552151010482089424985690766716404960038651586882871502196362926104862475198225192166862718171072526883804 | 2025-04-16T17:31:19 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -140.590901 | [
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[
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[
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2.34555783... | [
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73,
73,
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73,
73,
73,
73,
73
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PO_4846954328363361335995414 | 4846954328363361335995414392444256935414773639467418002222287157389497640448974589506679764008472755971984045050600278740551444991733802923410886963265218 | 2025-04-16T20:35:09 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.579056 | [
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PO_4852695126494777565147282 | 4852695126494777565147282002312719117130143827395074667697673925206967725650141793440458766885514047878542802569478918100217890721637027740836403081110113 | 2025-04-17T17:56:16 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -619.714226 | [
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[
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PO_4860252822818506059691306 | 486025282281850605969130617431257571124845553373230636397380418688017938626842358408899783056863857350167854996212301098592359288723137851821857846094181 | 2025-04-16T21:56:50 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -10.616786 | [
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PO_4865560755998258910312479 | 4865560755998258910312479365076097886279330909150344726527740914433593505308013303158879333231401210922730778066627774523399370952077976664772182927848329 | 2025-04-16T20:57:06 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.732461 | [
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PO_4862747679972766603591670 | 4862747679972766603591670487915672150297794103396895300022020226480562089664616988159347468492397687079583369975727694103053755820402744614084487821380911 | 2025-04-16T18:54:05 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -140.433717 | [
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[
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PO_4847778409764026056310456 | 4847778409764026056310456694252648447474856451417654869001006379727630344918924681567060099587984759114778239349491373677147371719311281165079968775033815 | 2025-04-16T16:47:21 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.69165 | [
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PO_4857352612009707832438019 | 4857352612009707832438019933484197064687742191917083602890329837731506546938463948774137164144512785124329940849083327478091279600902290951402433351036173 | 2025-04-16T16:26:23 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -140.441301 | [
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[
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PO_4857218043192043501751353 | 4857218043192043501751353651003500253033636216872202837662468079394625204840032860709692646708063282332856596975527648321791213776071075396100015520278976 | 2025-04-16T18:54:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.765868 | [
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PO_4871717554602136039205489 | 4871717554602136039205489472354690452987575265702712113634884200590142658428136094040561317164044435780185748034627264781864648589661203057921338945780475 | 2025-04-16T16:29:57 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -10.538421 | [
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PO_4880983554032146031101375 | 4880983554032146031101375651276812904880186446232419426498524778306911329223970887307385406472399793135552229249182475591540416704360266273594384580359410 | 2025-04-16T16:56:51 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.743208 | [
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PO_4888530036741942498145019 | 4888530036741942498145019085340261474282067136022497728162753327590430177968891135030477439596230889506075638551136426750516128272511516559245203502567546 | 2025-04-16T20:51:28 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -620.248933 | [
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PO_4888051094198909403012887 | 488805109419890940301288782435236894674049639107379407699015531287865159853760768661059158616811531509848624767048323673511726460523355348525406802371576 | 2025-04-16T16:26:45 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.228586 | [
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PO_4893093358946653473614605 | 4893093358946653473614605692666206264649163033443835193247100052940806671775115828421395045765356150795858860085796120274574247293306767176033225609290999 | 2025-04-16T21:09:01 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.769578 | [
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PO_4893859871857798396835489 | 4893859871857798396835489717414971691403009314366988571409251381038637520262865296817591438297198766854178858512168742505097381800438209420156841678119193 | 2025-04-16T20:09:21 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.717167 | [
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PO_4893201887834755905568776 | 4893201887834755905568776597387995736744485270562281504184745069005525212132697929755989067550926388960871989589352949178930902700935009616686921459648191 | 2025-04-16T16:10:20 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.798644 | [
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PO_4895485179786108597349515 | 4895485179786108597349515004468984546573162967856586965351868481313677710486812692379455692089922916430989224153584736757365254674910767201975318618658206 | 2025-04-17T18:16:17 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -69.114189 | [
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PO_4895872952773771048339605 | 4895872952773771048339605111218268402556436849700913537986583510205467747550330925123713939847466200969146475445211048400688000833368558957528796300690697 | 2025-04-16T16:10:12 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.803505 | [
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PO_4905672773195753811954975 | 4905672773195753811954975537522781441302057925214095529227007977808826897180132655494829244206860094278188361963577276334159821401539176936278579796782663 | 2025-04-16T21:52:07 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.763597 | [
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73
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] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_4869591703415786577665166 | 4869591703415786577665166722658352155431652534784952843798259569668133154721357498068120598585907558560774379851964600088564506484586063392807398945584316 | 2025-04-16T21:30:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -137.037022 | [
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[
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[
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PO_4876250864896223883005588 | 4876250864896223883005588942115573813736387703823573012149887802245250767365798527414725151232736328940987883138434716772339729312313213244661513142015142 | 2025-04-16T17:26:14 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -626.852327 | [
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PO_4876681911103055256174480 | 487668191110305525617448081705113127025694141760840492078433309245043571629023003289487770187830940776026722266042017836235497733270153288699891973075943 | 2025-04-16T15:23:03 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.803639 | [
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PO_4877252653696419301684168 | 4877252653696419301684168759399208629840436357549834646123152689947571678401433150999511823557901247735222252884789032140455833234613439797828781859863043 | 2025-04-16T17:29:43 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.311509 | [
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] | null | null | null | null | null | null | 0 | 0 | null | CO_1254287786469483873328723 | 12542877864694838733287239691171849783771552799963305783858223376603701056027515411161040062403488875989848403758586234597574351329123649991269192761348341 | 5027458243764075018187319321934982567760966455717917205168668871324091130955527994944736283982310739086618769551061013705413435177681038014863623407389657 | [
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[
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0.154398318723
],
[
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-0.204846758589,
3.30328380923
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] | [
[
0,
0,
0
],
[
1.78026812,
1.49581318,
1.78685666
]
] | [
true,
true,
true
] | Ta2 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_4900878099959191330579859 | 4900878099959191330579859714144087759935607554595857755832673386095778859064299655352922895774019267048566002320172598520443002259438469504340594420427516 | 2025-04-16T21:13:01 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -1,420.801456 | [
[
0.31816639,
-0.26159018,
0.36564319
],
[
-0.08915099,
0.30646937,
0.55761102
],
[
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],
[
0.12075471,
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-0.29919483
],
[
0.92355699,
0.75289962,
-0.47631585
],
[
-0.22899756,
-0.127... | [] | null | null | null | null | null | null | 1.412003 | 0.569257 | null | CO_1098707729626474996270890 | 10987077296264749962708904144885253323160586729381935587095332741233907512017504028613990305243522437107842505003765992735610191065237578720617326756232326 | 3274392277608575916110296590913551228060643710703891142117725379767212177909396413028941484768918732009685981200398745486623313125506515999991001447894763 | [
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0,
0
],
[
0,
13.3420254927,
0
],
[
0,
0,
16.8312647832
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] | [
[
4.83600653,
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[
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1.49487025
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[
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[
1.61452783,
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2.69527095
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[
3.32462747,
3.40436792,
3.46183607
],
[
3.33338214,
3.38509722,
... | [
true,
true,
true
] | Ta121 | Ta | A | [
"Ta"
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1
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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73,
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73,
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73,
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73,
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73,
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73,
73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 121 | 1 | 3 | [
1,
1,
1
] | [
"sia"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/6773/MD_1290395150739458104346773.json | null | {"configuration_type": "sia", "hash": "12903951507394581043467736416266145974836347382113943123752542664013773418292807774268602675377953475329567250190399102120720482334816828212908743500785141", "id": "MD_1290395150739458104346773"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
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