Datasets:

colabfit
/

23-Single-Element-DNPs_RSCDD_2023-Mo

property_id string	property_hash string	last_modified timestamp[us]	dataset_id string	multiplicity int32	software string	method string	energy float64	atomic_forces list	cauchy_stress list	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	formation_energy float64	adsorption_energy float64	atomization_energy float64	max_force_norm float64	mean_force_norm float64	energy_above_hull float64	configuration_id string	configuration_hash string	structure_hash string	cell list	positions list	pbc list	chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	elements list	elements_ratios list	atomic_numbers list	nsites int32	nelements int32	dimension_types list	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string	configuration_metadata string	property_metadata string
PO_1001360025195383757944294	10013600251953837579442942907983546880255084110930698443785047636199717312594648958395467985917449391016267097552998710993828432676756971991571602434129766	2025-04-16T20:47:27	DS_bjkftn0ug9r3_0	1	VASP	DFT-PBE	-159.812775	[ [ -0.23475411534309387, 0.500950038433075, -0.18297362327575684 ], [ -0.52078777551651, 0.6888642907142639, 0.10434792935848236 ], [ -1.118414044380188, 0.3066231310367584, 0.07288902997970581 ], [ 0.7196654081344604, 1.605260968208313, 0.03910180926322937...	[ [ -11.977461814880371, -2.422055959701538, 0.08129700273275375 ], [ -2.422055959701538, -11.62216567993164, -1.2121399641036987 ], [ 0.08129700273275375, -1.2121399641036987, -11.812053680419922 ] ]	true	null	null	null	null	null	1.792154	1.061611	null	CO_1036637114046374845367671	10366371140463748453676712744014280946026252578030566229366789779107089942655435774090505213756360327896443696868387337891041861463257277729128714393447020	4845375719288015349539195187225960169675550460850444778201271478740902354442043569739971438094509080414816643014630472365400244849614624501624779990075446	[ [ 6.335236072540283, 0, 0 ], [ 0, 6.335236072540283, 0 ], [ 0, 0, 6.335236072540283 ] ]	[ [ 0.04346400126814842, 0.024296000599861145, 3.228848934173584 ], [ 0.12620800733566284, 3.1016199588775635, 0.04376300051808357 ], [ 0.11207599937915802, 3.158271074295044, 3.2132771015167236 ], [ 3.111176013946533, 6.30838680267334, 0.05587200075387955 ...	[ true, true, true ]	Mo15	Mo	A	[ "Mo" ]	[ 1 ]	[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]	15	1	[ 0, 0, 0 ]	[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_vacancies_Vac_0_0" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/6994/MD_1218455025909496628366994.json	null	{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1002541783995725357306512	10025417839957253573065123240782573677479521995512457444935341009293884543063038836528143254459799934509938348122269239410660370888432360563184120138475386	2025-04-16T21:44:51	DS_bjkftn0ug9r3_0	1	VASP	DFT-PBE	-69.517944	[ [ 2.0871100425720215, -1.1416311264038086, 3.3150243759155273 ], [ -0.05649840086698532, 2.541714668273926, -3.059049606323242 ], [ -0.14151690900325775, -0.8200829029083252, -1.4824298620224 ], [ -1.372973084449768, -1.7561383247375488, -3.852118730545044...	[ [ 84.3691177368164, -0.9724140167236328, 1.5291520357131958 ], [ -0.9724140167236328, 85.94463348388672, 4.632979869842529 ], [ 1.5291520357131958, 4.632979869842529, 99.82647705078125 ] ]	true	null	null	null	null	null	4.948715	3.440634	null	CO_9171364458007475523576570	9171364458007475523576570517264221704925320611060239829027039993060931138787180965783626803960979094689849178419164815636323807398268210366434661192557256	6065483135651044774718709658823673042338955302950437271948103806161037972764383060546896120171637220612649617903819803096402625853155130752611344365733800	[ [ 4.359460830688477, 0, 0 ], [ -0.8295339941978455, 4.279809951782227, 0 ], [ 0, 0, 4.9647979736328125 ] ]	[ [ 0.2403700053691864, 0.3804920017719269, 2.926422119140625 ], [ -0.5815690159797668, 4.244307041168213, 0.6023939847946167 ], [ -0.10720399767160416, 2.4062249660491943, 1.7529000043869019 ], [ 2.0909719467163086, 2.109653949737549, 3.3312859535217285 ]...	[ true, true, true ]	Mo8	Mo	A	[ "Mo" ]	[ 1 ]	[ 42, 42, 42, 42, 42, 42, 42, 42 ]	8	1	[ 0, 0, 0 ]	[ "Mo_iter_all_Mo_iter2_6_mp-1056004_elastic_B222_dist03_3_2000_9" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/5398/MD_1046169666361240662445398.json	null	{"materials-project-id": "mp-1056004", "temperature": 2000, "hash": "10461696663612406624453983347386637607736507568896207313294354666817255449357104525684871717083965240123217027519409833598539587234038925429349282484765438", "id": "MD_1046169666361240662445398"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1002773129759161450785147	10027731297591614507851478438274384041733583551301014149751729429568603250454594596220158853722059220838106944468672887325960202172190519605588962930834494	2025-04-16T21:56:50	DS_bjkftn0ug9r3_0	1	VASP	DFT-PBE	-69.517403	[ [ -1.6546127796173096, -0.2701224088668823, -1.0740060806274414 ], [ -0.9455835819244385, -0.11161626130342484, -1.595845103263855 ], [ -0.05185845121741295, 1.5926263332366943, 1.462045431137085 ], [ 0.7415238618850708, 1.0050933361053467, 1.6770427227020...	[ [ 73.6820297241211, -5.3514227867126465, -0.33949699997901917 ], [ -5.3514227867126465, 98.82515716552734, 0.12068700045347214 ], [ -0.33949699997901917, 0.12068700045347214, 68.78015899658203 ] ]	true	null	null	null	null	null	2.650599	2.007504	null	CO_1772686766284209177485450	1772686766284209177485450288465237359193265216783143977292121206664400231467802269007341801168558345521932515567833854591928381920562338813366689292148187	6919939275705929184008078370065057358340083123593657372478228261761844310553648281154561247535399238451469181319778916587796546560286615985257626887724105	[ [ 2.790102005004883, -3.3828189373016357, 0 ], [ 2.790102005004883, 3.3828189373016357, 0 ], [ 0, 0, 5.058008193969727 ] ]	[ [ 5.493826866149902, 0.006618000101298094, 0.7144950032234192 ], [ 2.8215808868408203, 3.2374119758605957, 3.25016188621521 ], [ 4.043424129486084, -1.716668963432312, 1.8293360471725464 ], [ 1.3748259544372559, 1.5684369802474976, 4.356362819671631 ], ...	[ true, true, true ]	Mo8	Mo	A	[ "Mo" ]	[ 1 ]	[ 42, 42, 42, 42, 42, 42, 42, 42 ]	8	1	[ 0, 0, 0 ]	[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_3_7" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/1426/MD_1546279540348808226191426.json	null	{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1002908016019311459949548	10029080160193114599495482920762049110499392916947760243076327142246206522888056867417677725971105950625569120417464398182273443145076404155739367602244696	2025-04-16T15:43:22	DS_bjkftn0ug9r3_0	1	VASP	DFT-PBE	-156.348831	[ [ -0.11811184883117676, 0.19212764501571655, -1.068436861038208 ], [ -0.263744980096817, 0.6897773146629333, 0.5685315132141113 ], [ -0.19098444283008575, -0.9381969571113586, 0.3615095913410187 ], [ -0.20063018798828125, -0.8831766247749329, -0.5668056011...	[ [ -46.04920196533203, 3.675097942352295, 7.2559919357299805 ], [ 3.675097942352295, -33.83143615722656, -2.415734052658081 ], [ 7.2559919357299805, -2.415734052658081, -31.985193252563477 ] ]	true	null	null	null	null	null	2.088182	1.163958	null	CO_4249871432893661790849608	4249871432893661790849608140033417052888624455606053549327701192935547364530433742457821145308434152144976581561326887690362977799565009004862496826095590	10816207383205299065627074254112625938845182837243325603021681542294343757715316098320916971077766773682410478468898068676371298039598505341223507074432263	[ [ 6.335236072540283, 0, 0 ], [ 0, 8.235807418823242, 0 ], [ 0, 0, 6.335236072540283 ] ]	[ [ 2.610719919204712, 0.6002950072288513, 0.7382529973983765 ], [ 0.7348729968070984, 0.81871497631073, 2.817548990249634 ], [ 5.926544189453125, 3.78658390045166, 4.151317119598389 ], [ 1.2638410329818726, 3.7306830883026123, 1.7501089572906494 ], [ ...	[ true, true, true ]	Mo16	Mo	A	[ "Mo" ]	[ 1 ]	[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]	16	1	[ 0, 0, 0 ]	[ "Mo_iter_all_Mo_iter2_0_mp-129_elastic_B222_dist03_2_2000_6" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/7779/MD_2752402640170085491037779.json	null	{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
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PO_1002233368013050061710694	10022333680130500617106945097157913804580301886808162356204806803392572882487143907068480691684945296618332816096652170461882036128948245730596760071693401	2025-04-16T17:39:34	DS_bjkftn0ug9r3_0	1	VASP	DFT-PBE	-312.648499	[ [ 0.9956540465354919, 0.41716909408569336, -0.8873440623283386 ], [ -0.03382768854498863, -0.47334563732147217, -0.0766562893986702 ], [ -0.2378455400466919, -0.044511858373880386, -1.1538325548171997 ], [ 2.5514676570892334, -0.9058673977851868, -2.058814...	[ [ 30.62611961364746, 1.3303519487380981, -3.8954849243164062 ], [ 1.3303519487380981, 21.533666610717773, 1.9368690252304077 ], [ -3.8954849243164062, 1.9368690252304077, 30.086856842041016 ] ]	true	null	null	null	null	null	3.888312	2.054411	null	CO_1496677453279964845825685	1496677453279964845825685347299926972507822947365451881194412935768215856348709916067749997455771706564410473929235598545944127347460384874674997262471084	6645831052544534608262811695207713558487635981345537836627438152830316256407997149260693370415342483093992179196599723457502877977405438829546471156171481	[ [ 8.023971557617188, 0, 0 ], [ 0, 8.023971557617188, 0 ], [ 0, 0, 8.023971557617188 ] ]	[ [ 7.949930191040039, 7.492696762084961, 4.223823070526123 ], [ 0.2604300081729889, 3.894882917404175, 0.07908699661493301 ], [ 7.5562238693237305, 4.459298133850098, 4.532402992248535 ], [ 3.675014019012451, 0.33302000164985657, 0.6094260215759277 ], [...	[ true, true, true ]	Mo31	Mo	A	[ "Mo" ]	[ 1 ]	[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]	31	1	[ 0, 0, 0 ]	[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_vacancies_Vac_0_10" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/2513/MD_6966233607090115772682513.json	null	{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
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PO_1005459829731736925726545	10054598297317369257265451528547412144062446733815718273138275198418245073819268504039798601997060186487300924207777389141538812813482769612206321951933784	2025-04-16T20:04:47	DS_bjkftn0ug9r3_0	1	VASP	DFT-PBE	-82.83239	[ [ -0.9847989678382874, -0.5948063731193542, 0.12356775254011154 ], [ -0.10353562980890274, 1.0548697710037231, -1.0283743143081665 ], [ -0.5669923424720764, -0.903420627117157, 1.0004409551620483 ], [ -0.1413726955652237, 1.0233300924301147, -0.67244404554...	[ [ -12.276874542236328, -1.271873950958252, 0.06069000065326691 ], [ -1.271873950958252, -11.025548934936523, 0.456153005361557 ], [ 0.06069000065326691, 0.456153005361557, -4.335991859436035 ] ]	true	null	null	null	null	null	1.789767	1.232992	null	CO_7635261130064094198679971	7635261130064094198679971910491812554712183863148254303466339388916988207784008293007075236373560296578382333171289640990170637419876691987966747782473035	9717046516058096078422816372861363475565785420505900861100108837400900089769607632510433241992223564105502280438531897624742376203028256278518656413105593	[ [ 5.186369895935059, -1.5559109449386597, 0 ], [ 0, 5.186369895935059, 0 ], [ 0, 0, 5.186369895935059 ] ]	[ [ 5.1562700271606445, -1.051198959350586, 4.615462779998779 ], [ 0.7569530010223389, 0.03984300047159195, 2.181220054626465 ], [ 4.917731761932373, 1.619465947151184, 0.8484150171279907 ], [ 4.945995807647705, 1.2519639730453491, 3.608328104019165 ], [...	[ true, true, true ]	Mo8	Mo	A	[ "Mo" ]	[ 1 ]	[ 42, 42, 42, 42, 42, 42, 42, 42 ]	8	1	[ 0, 0, 0 ]	[ "Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_7_13" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/5202/MD_1086845055867124744315202.json	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1005898042824449422360074	10058980428244494223600745718746412002249923956604275908511473611672880967498190996047583954323876109229966232493204237311622581289308769718680006106499146	2025-04-16T17:49:49	DS_bjkftn0ug9r3_0	1	VASP	DFT-PBE	-171.881348	[ [ 0.09389162063598633, 0.11348772048950195, 0.4001147747039795 ], [ 0.22099298238754272, -0.5047358274459839, 0.6874821782112122 ], [ -0.3898749053478241, -0.09703735262155533, 0.3908442556858063 ], [ 0.005809340160340071, -0.07548899948596954, 0.492079108...	[ [ 5.616891860961914, 0.03572700172662735, -0.11230599880218506 ], [ 0.03572700172662735, 2.5520920753479004, 27.946083068847656 ], [ -0.11230599880218506, 27.946083068847656, -1.9809379577636719 ] ]	true	null	null	null	null	null	0.917986	0.587931	null	CO_1228268133474594332427185	12282681334745943324271851672057687142753646054276235262126573652069928721871295096402777783715388928620740281923477100340339533619116132397451165515791280	9218568680147226268526376202528120749126061639823308538762512671403633160764771595662243891101391383389289873627428670737406467611080661006076265802471637	[ [ 6.335236072540283, 0, 0 ], [ 0, 6.335236072540283, 1.9005709886550903 ], [ 0, 0, 6.335236072540283 ] ]	[ [ 6.322230815887451, 0.024555999785661697, 0.3937999904155731 ], [ 6.316291809082031, 0.08190800249576569, 3.5423378944396973 ], [ 0.03190099820494652, 3.2051050662994385, 6.1067938804626465 ], [ 0.006637999787926674, 3.199671983718872, 2.93697190284729 ...	[ true, true, true ]	Mo16	Mo	A	[ "Mo" ]	[ 1 ]	[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]	16	1	[ 0, 0, 0 ]	[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_8_11" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/6994/MD_1218455025909496628366994.json	null	{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
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Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Mo. ColabFit, 2023. https://doi.org/10.60732/b6ece7fd

This 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_bjkftn0ug9r3_0

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Dataset Name

23-Single-Element-DNPs RSCDD 2023-Mo

Description

Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.

Dataset authors

Christopher M. Andolina, Wissam A. Saidi

Publication

https://doi.org/10.1039/D3DD00046J

Original data link

https://github.com/saidigroup/23-Single-Element-DNPs

License

GPL-3.0-only

Number of unique molecular configurations

3663

Number of atoms

66220

Elements included

Properties included

energy, atomic forces, cauchy stress

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. If cs/ 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).