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[
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28,
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13,
13,
13,
13
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1,
1,
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[
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[
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[
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PO_4567562775416003822459948 | 4567562775416003822459948705963949857270422404993582604203962007666665817210871316546118503016493485552307796439273336620108776240566126568128732606948947 | 2025-04-17T18:16:17 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -5.435776 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3045825489634957417700860 | 3045825489634957417700860727976704360093560503346172582383143861018225381640167097052607142612465275624150604636146172058143012042253065693162204121718869 | 3872334570946784707152504641089130879366212370623704961099509790046535670602155402141460203735506094606998983275565863480981556867060190587395332153791835 | [
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PO_1058061859940686499983378 | 10580618599406864999833786066436417640847856812108937698509211935541303442415657262727167706834746290379430317408781043366231509529088035233815835012999740 | 2025-04-16T16:07:22 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -3.694185 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6959144941247602896819710 | 6959144941247602896819710431366110217309790604015850648362404707272100154088201104718637106681690577709646776698917869764772380113329695049334685621547028 | 1386207329604826306640912648178272528521229601507381253878345751774062071635798223436652767922255226857446773131510698963039417016592460489104336409786036 | [
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PO_4625176078762741250855110 | 4625176078762741250855110157347022622312295098996668361332156476128764254243176783534036671187886683426360064385288667210591374842893835425702388516787922 | 2025-04-16T20:03:00 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -3.441808 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1635114069775869708627472 | 1635114069775869708627472244304023710821638556296755707086882333307156725047086950566110931861213333555395312788545968416715942472358342502260395239991769 | 11618376434071095418181478143229060067856882906155375371030059290072950930562233670243684087528746171677836666832083602684656105155313827422654192369880020 | [
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[
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[
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29,
29
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29
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PO_1022961127796130689905149 | 10229611277961306899051498965415594261713185863861388022645993858550425933780866119112836303317021207508934056840037168996031176015177717760583588583683381 | 2025-04-16T16:45:25 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -5.722744 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5900971655770626925558881 | 590097165577062692555888186021389359686259277387454823822334804595357636076704832850309710007971979911952229602251487020223940629166963823874673091694886 | 590097165577062692555888186021389359686259277387454823822334804595357636076704832850309710007971979911952229602251487020223940629166963823874673091694886 | [
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PO_1064426142561710387791239 | 10644261425617103877912396308664145054643667210115492785730758940059687669847761954406664837810609950691429777561509875490986299804551721968205253555855025 | 2025-04-16T17:42:29 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -3.736226 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5833638027548799520737512 | 5833638027548799520737512675890105940376542865136508505122935294013726570669320925739817756671303495016038459982658059662036965939939370114028506614010834 | 5833638027548799520737512675890105940376542865136508505122935294013726570669320925739817756671303495016038459982658059662036965939939370114028506614010834 | [
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PO_1065429415304289991798517 | 10654294153042899917985171706003722889867154237316235811328696971215872835314206543870368897067634411794462144858189501627329903501954793013982927486104389 | 2025-04-16T18:31:36 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -3.698555 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6213252452331049625335140 | 621325245233104962533514002240780107847055494241902304536364099885997967790304393845268424946906060689595853086354570950838624544912782947967421395809236 | 621325245233104962533514002240780107847055494241902304536364099885997967790304393845268424946906060689595853086354570950838624544912782947967421395809236 | [
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PO_4754181322948387222224355 | 4754181322948387222224355321221850862296940978903463604452755321095304561766177861093959212208400708919108668956098544666704117340049362778482729596790018 | 2025-04-16T20:48:21 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -3.712914 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6667909273133334854125530 | 6667909273133334854125530446158886769556518288281327225129208195178062573257537966447033805498546240993788085038119816247615624491391471912593741455232515 | 6667909273133334854125530446158886769556518288281327225129208195178062573257537966447033805498546240993788085038119816247615624491391471912593741455232515 | [
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PO_1066649388876121557403796 | 10666493888761215574037963548754813467843966151269367581869987480068908763834433218521029456374226463037871296682105963529352805717604989076027818193510071 | 2025-04-16T20:26:41 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -3.560133 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5860082822997270947595742 | 5860082822997270947595742818520498448680134072435103290526550811216228419258705943603207045709888870297587025661697615215605689663832602376617717331667810 | 10383968594298393629636480298530023387637177333009289915034331362033644018104855720196318252939192413025349072555769865175903132655185107692119624462625755 | [
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"Cu"
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1
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29,
29
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1,
1,
1
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PO_1066909252157509391126402 | 10669092521575093911264026641468141795728353268753344297647803434036849960015568008061836392239480066010593313122387388637224624329717836739527041362828267 | 2025-04-16T18:24:30 | DS_vmnudsz7kx0a_0 | 1 | FHI-aims | DFT | -6,614.074271 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4549187622232845196761226 | 4549187622232845196761226095851417670968140613702691699536688279146476660588734727338990753756712692716358252972621238035741184784362075043491036404733433 | 4549187622232845196761226095851417670968140613702691699536688279146476660588734727338990753756712692716358252972621238035741184784362075043491036404733433 | [
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true,
true,
true
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13,
13,
13,
13
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1,
1,
1
] | [
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PO_1066584212227112223052495 | 10665842122271122230524956691211836702941002487679701142600485601406942293604692613740743996685450546866276539400910364294620932308975867686330133107711684 | 2025-04-16T19:49:42 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -3.743915 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6667512083933970094733949 | 6667512083933970094733949138867118813920017429884915774464463288682345011617722568274593752138559725547497627289345713356097351207582826867436761639283138 | 6667512083933970094733949138867118813920017429884915774464463288682345011617722568274593752138559725547497627289345713356097351207582826867436761639283138 | [
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[
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true
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1
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13,
13,
13,
13
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1,
1,
1
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PO_1023770623963053057046604 | 10237706239630530570466041092483928727876500780335363688622047235324154700775729890886986094286393535341665846705525787605052947521225112042415148464159264 | 2025-04-16T17:39:46 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -3.065866 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3850955235525312506957248 | 3850955235525312506957248877350520363809715485349696002615805116404827754897892285699669773419138070243563156113717861947857460029769444768850116602011330 | 8269223885188448022608824512364823197988139580683886102107185463521593592585689097573857372168378796785913527120497387940151721773311879238159775076589458 | [
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[
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2.6... | [
true,
true,
true
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1
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29,
29,
29,
29,
29,
29,
29,
29
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PO_1066746284013893512361077 | 10667462840138935123610770905991854347772088680317606074072859029889469449897182150284554428203921007817247925948785261624998197211362359342629505316710204 | 2025-04-17T17:56:16 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -4.072892 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5302839087412288434065384 | 5302839087412288434065384798297338372508816039165828776354793073683676710662273273900458865060545422389792815760476040696910883909430623070656164672019539 | 5302839087412288434065384798297338372508816039165828776354793073683676710662273273900458865060545422389792815760476040696910883909430623070656164672019539 | [
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[
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true,
true,
true
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"Cu"
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1
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29,
29
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1,
1,
1
] | [
"AlNiCuData_673"
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PO_1024318074671011481627781 | 10243180746710114816277814550218345787416792796307939082551605787876070592305116212194828902011221035200326277890623405013645825709860327230907978373456794 | 2025-04-16T21:28:46 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -3.562083 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8672545556999623822913914 | 8672545556999623822913914528249593523554999797089706551992124491563024677390783180252756059042129891929559362374345303633446317024581197923954401300999452 | 7963620731448310089899761369351015752645576045920319847208775028167510075619639676398430136766601224722255370102821862119338671685382440631316625877359895 | [
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[
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[
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true,
true,
true
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"Al"
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1
] | [
13,
13,
13,
13,
13,
13,
13,
13
] | 8 | 1 | 3 | [
1,
1,
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PO_1024564974138738106301628 | 10245649741387381063016288739494388102431283487905595248212898445075152093504026986540973124396145960534893211042414992358956407798746140343646897380801146 | 2025-04-16T18:33:38 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -14.742989 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1178752477751177786747043 | 11787524777511777867470433157331351331075707998648683781562754985656738134922656716986697584221662305598328375009579562762136866004295452724308001920482818 | 11692050469796493254992782345459443316071401715141588441181643347612866519196785501844589301083931416293204455534088705205343344973545275748194551112130711 | [
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[
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[
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[
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1.137... | [
true,
true,
true
] | Cu4Ni8 | CuNi2 | A2B | [
"Cu",
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0.3333333333333333,
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29,
29,
28,
28,
28,
28,
29,
29,
28,
28,
28,
28
] | 12 | 2 | 3 | [
1,
1,
1
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PO_4772660965288999833727364 | 477266096528899983372736428612909430644411889336025180705857926291978846876992095760328074518494694907256046732456452755735094182223018238374743636415835 | 2025-04-16T17:09:42 | DS_vmnudsz7kx0a_0 | 1 | exciting | DFT | -45,035.740279 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4756929522617199688243372 | 4756929522617199688243372218647149438267516311802437053781404453462338602059002241186227033943474139870632186911341559072110156835499056926777352491672195 | 4756929522617199688243372218647149438267516311802437053781404453462338602059002241186227033943474139870632186911341559072110156835499056926777352491672195 | [
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[
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[
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] | [
true,
true,
true
] | Cu4 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"AlNiCuData_800"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4769499067960819459016505 | 4769499067960819459016505980066584126457107326640877385525612855628560934339210124357713559951719091007143374417261692831610097911514196302294239835674189 | 2025-04-17T17:45:49 | DS_vmnudsz7kx0a_0 | 1 | exciting | DFT | -6,594.574655 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1099256279122345679178760 | 10992562791223456791787606582055218116035470266058009201767128872443145737965973056107777360170347693926917240927665596516877402225220284693146732968473595 | 10992562791223456791787606582055218116035470266058009201767128872443145737965973056107777360170347693926917240927665596516877402225220284693146732968473595 | [
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[
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[
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[
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[
2.03580584,
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] | [
true,
true,
true
] | Al4 | Al | A | [
"Al"
] | [
1
] | [
13,
13,
13,
13
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"AlNiCuData_83"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4758035581795628270367261 | 4758035581795628270367261380752072470602813282619316535901828932585947170757286468548538647140198990475798080013910982078935030129461179151976904012154219 | 2025-04-16T21:22:14 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -3.927541 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1044959388418816524777735 | 10449593884188165247777356531821697783082083437412436099786232257692638604414707280258236761369071706768629532035988420901034754090393151924191979174537461 | 10185059745620523314612228697059768704858624223441543001244122191987351415482888601867427037716437181334636007457315106075323949525096744815662733084035530 | [
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[
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[
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] | [
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[
0,
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[
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] | [
true,
true,
true
] | Cu3 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29
] | 3 | 1 | 3 | [
1,
1,
1
] | [
"AlNiCuData_953"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4762617391111037700773234 | 4762617391111037700773234783713860172116363509844292929754032307535647104058380487457211322682359744612367907396950318536995269702091502191448681252143760 | 2025-04-16T20:22:40 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -2.094196 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1107753513311919257484067 | 1107753513311919257484067731140654197233472937741523006420834891771943906009858313853178774589867036592320984419076829484782854306687463119636588000946893 | 1107753513311919257484067731140654197233472937741523006420834891771943906009858313853178774589867036592320984419076829484782854306687463119636588000946893 | [
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[
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[
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] | [
true,
true,
true
] | Al4 | Al | A | [
"Al"
] | [
1
] | [
13,
13,
13,
13
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"AlNiCuData_36"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4501125988552463489234465 | 4501125988552463489234465740555101051639891543028846055918620053176146655616089924470342851576892973249732712632287468005129291372038277608207663635302735 | 2025-04-16T20:58:52 | DS_vmnudsz7kx0a_0 | 1 | VASP | DFT | -4.061665 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1186478849263842452630405 | 1186478849263842452630405848587018312254454014695055677386955395464253709909610212570007123263173752224738503193450159234898800996229050443413675018833586 | 1186478849263842452630405848587018312254454014695055677386955395464253709909610212570007123263173752224738503193450159234898800996229050443413675018833586 | [
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[
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[
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0
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[
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] | [
true,
true,
true
] | Cu2 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29
] | 2 | 1 | 3 | [
1,
1,
1
] | [
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Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. AlNiCu AIP 2020. ColabFit, 2023. https://doi.org/10.60732/2744ff4e
Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. AlNiCu AIP 2020. ColabFit, 2023. https://doi.org/10.60732/2744ff4eThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_vmnudsz7kx0a_0
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Dataset Name
AlNiCu AIP 2020
Description
This dataset is formed from two parts: single-species datasets for Al, Ni, and Cu from the NOMAD Encyclopedia and multi-species datasets that include Al, Ni and Cu from NOMAD Archive. Duplicates have been removed from NOMAD Encyclopedia data. For the multi-species data, only the last configuration steps for each NOMAD Archive record were used because the last configuration typically cooresponds with a fully relaxed configuration. In this dataset, the NOMAD unique reference access IDs are retained along with a subset of their meta information that includes whether the supplied configuration is from a converged calculation as well as the Density Functional Theory (DFT) code, version, and type of DFT functionals with the total potential energies. This dataset consists of 39.1% Al, 30.7% Ni, and 30.2% Cu and has 27,987 atomic environments in 3337 structures.
Dataset authors
Berk Onat, Christoph Ortner, James R. Kermode
Publication
https://doi.org/10.1063/5.0016005
Original data link
https://github.com/DescriptorZoo/sensitivity-dimensionality-results
License
MIT
Number of unique molecular configurations
1016
Number of atoms
4646
Elements included
Al, Cu, Ni
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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