JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format • 33 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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"AGRA_OH_821"
] | null | data/MD/7527/MD_1207606954380124077167527.json | data/MD/9318/MD_9714892420595141831269318.json | null | {"id": "MD_9714892420595141831269318", "hash": "9714892420595141831269318506521004059980509894233968141415580218979145946527176515854556661631559238037306585363233743299113150404348214574716349779531171"} | {"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"} |
PO_1001294635908122716368858 | 10012946359081227163688582478215982886073252663550016459482861861065805968051841881357024628257485938448030733299919184966195697858005317266405447789572901 | 2025-04-16T17:44:53 | DS_osavzsrz5mgf_0 | 1 | GPAW | DFT-rPBE | -109.910776 | [] | [] | null | null | null | null | 10.976833 | null | null | null | null | CO_1051578022004570382783474 | 10515780220045703827834746504602839000418760697954521160089051132018546445282879145952366318285826515053128081235493568076957142146864006533362592846042346 | 3097634603880797957500998334391440469813474305086157976453687483781782406847363771092153783482321633272824814491929084424617025964257494715369410984448250 | [
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"AGRA_OH_274"
] | null | data/MD/7637/MD_6846709538870588392517637.json | data/MD/7095/MD_9143716427939763405897095.json | null | {"id": "MD_9143716427939763405897095", "hash": "914371642793976340589709516397269720381293973398644496545552633285482841196956536995207226778003029785927739247380272688039247846850084698912333643703841"} | {"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"} |
PO_1001267484113403333644977 | 1001267484113403333644977749308307198963841684918561906158733844443131672270259130143523880864926109136647171066045234815610910815157659713045644230728412 | 2025-04-16T15:42:40 | DS_osavzsrz5mgf_0 | 1 | GPAW | DFT-rPBE | -112.591537 | [] | [] | null | null | null | null | 10.896586 | null | null | null | null | CO_5497694453125945693153989 | 5497694453125945693153989413946155012161256668410369530868169807127542160377098688815154442539405197757671842836095165230772645487119898756920326287297184 | 1934516330947390339102738502466361281341319589925397603710526951851539645409186931999968657429872081949163548738735860044954682123589276394731827152301329 | [
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"AGRA_OH_318"
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PO_1000148053319813215249556 | 1000148053319813215249556096409417210832338836676183408343588237944184692644862793041432525577800434197862208570884978183648577973994709054727633620561445 | 2025-04-16T16:07:25 | DS_osavzsrz5mgf_0 | 1 | GPAW | DFT-rPBE | -106.486664 | [] | [] | null | null | null | null | 11.841524 | null | null | null | null | CO_9335727844603045562521956 | 9335727844603045562521956072952060686088568084013835337828238142729449499501567933009932528957497759244192214028123912417796737262098803133434114994470380 | 6726448433080848730443641991509199689532832565542853116965858085625646835635460588946528711676655846473193698692205771259187595816629875899120923923983510 | [
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"AGRA_OH_686"
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PO_1001825898613206354658175 | 10018258986132063546581751429005005593417576717033008956518192744640656629322665869918456775488804188184769683593456215561625587895802746208340656963602258 | 2025-04-16T21:37:22 | DS_osavzsrz5mgf_0 | 1 | GPAW | DFT-rPBE | -106.310726 | [] | [] | null | null | null | null | 3.301953 | null | null | null | null | CO_5169852732046463304738278 | 5169852732046463304738278514104874728674171052204726198677698087118859499650682522202218354795416677533061414920686600789139911970122175883724419821957115 | 272034031059839812309423921798829880124263988893864724594450526507181460982921700875250605035866981745598510567486338980091080813722466725725786722240675 | [
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"AGRA_OH_139"
] | null | data/MD/7637/MD_6846709538870588392517637.json | data/MD/4660/MD_1038786849594921595304660.json | null | {"id": "MD_1038786849594921595304660", "hash": "10387868495949215953046602750729547951474519004331442699123461850079246258251992821952495621570861241232996644976717352727999146177068601758126870041582710"} | {"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"} |
PO_1001971204194880087683930 | 10019712041948800876839309025566320759492203405826947766471519680094957348616813360710449302424091411754974440668002610057941401468862810992593550156136408 | 2025-04-16T21:21:56 | DS_osavzsrz5mgf_0 | 1 | GPAW | DFT-rPBE | -119.664356 | [] | [] | null | null | null | null | 10.566157 | null | null | null | null | CO_2718718228072627882408193 | 2718718228072627882408193650681956633454959171669565207211026359818447144217485134875416987476416793479080717786813320870476924339174877234800945549276935 | 8119114658107797279900029691923914387727296553340014567319284663880963690499782532305523952733783136563763373506345749642050220029113389109276046357642149 | [
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"AGRA_OH_293"
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true,
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1
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true,
true
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78,
77,
45,
77,
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45,
77,
8,
1
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0,
0
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true,
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46,
46,
44,
45,
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44,
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8,
1
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0,
0,
0
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"AGRA_OH_126"
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[
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true,
true,
true
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78,
8,
1
] | 18 | 7 | 0 | [
0,
0,
0
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[
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0.7... | [
true,
true,
true
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77,
46,
77,
78,
45,
45,
78,
8,
1
] | 18 | 7 | 0 | [
0,
0,
0
] | [
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[
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0.7... | [
true,
true,
true
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77,
44,
44,
44,
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77,
46,
8,
1
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0,
0,
0
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[
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0.7... | [
true,
true,
true
] | HIr5OPd2Pt4Rh3Ru2 | HIr5OPd2Pt4Rh3Ru2 | A5B4C3D2E2FG | [
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44,
78,
46,
78,
78,
45,
8,
1
] | 18 | 7 | 0 | [
0,
0,
0
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true,
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1
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1
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true,
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1
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45,
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1
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0,
0
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[
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true,
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[
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true,
true
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78,
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1
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0
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[
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0.7... | [
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true,
true
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46,
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1
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0,
0
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[
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0.7... | [
true,
true,
true
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45,
78,
45,
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78,
44,
8,
1
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0
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true,
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[
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true,
true
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1
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1
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[
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true,
true
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1
] | 18 | 7 | 0 | [
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0,
0
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[
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true,
true,
true
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44,
78,
44,
45,
78,
78,
8,
1
] | 18 | 6 | 0 | [
0,
0,
0
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[
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0.7... | [
true,
true,
true
] | HIr5OPd4Pt2Rh3Ru2 | HIr5OPd4Pt2Rh3Ru2 | A5B4C3D2E2FG | [
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77,
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8,
1
] | 18 | 7 | 0 | [
0,
0,
0
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[
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0.7... | [
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true,
true
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77,
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1
] | 18 | 7 | 0 | [
0,
0,
0
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[
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0.7... | [
true,
true,
true
] | HIr4OPd2Pt4Rh4Ru2 | HIr4OPd2Pt4Rh4Ru2 | A4B4C4D2E2FG | [
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
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0.05555555555555555,
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0.05555555555555555,
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44,
78,
46,
45,
78,
77,
77,
78,
8,
1
] | 18 | 7 | 0 | [
0,
0,
0
] | [
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PO_4993022444249013267042225 | 4993022444249013267042225705992246934724161841892954181295236435521136663455224446491949146311875599933813132609829698377221210671846811732478681909178062 | 2025-04-17T18:16:17 | DS_osavzsrz5mgf_0 | 1 | GPAW | DFT-rPBE | -122.226148 | [] | [] | null | null | null | null | 14.220401 | null | null | null | null | CO_2198691256183257473106096 | 2198691256183257473106096552491204147483406107931799713560568746811067016006938324869323764142984446433663227164150354373403044250667071121087741888662760 | 11170492321112943286963632903719297625404759564861782382239620314538612277673996264364466776513454403637318847681161392878026332591182175716962933697108533 | [
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[
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0.7... | [
true,
true,
true
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"H",
"Ir",
"O",
"Pt",
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"Ru"
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77,
44,
77,
77,
45,
77,
45,
78,
8,
1
] | 18 | 6 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/7527/MD_1207606954380124077167527.json | data/MD/2017/MD_1188822828683314145352017.json | null | {"id": "MD_1188822828683314145352017", "hash": "11888228286833141453520174990815435838190881689727183654876182306881738546601189243382239722047842255224200899634345524846146215089126930852860028229606062"} | {"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"} |
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[
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0.7... | [
true,
true,
true
] | HIr5OPdPt4Rh4Ru2 | HIr5OPdPt4Rh4Ru2 | A5B4C4D2EFG | [
"H",
"Ir",
"O",
"Pd",
"Pt",
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78,
77,
45,
46,
78,
77,
45,
44,
77,
8,
1
] | 18 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_OH_302"
] | null | data/MD/7637/MD_6846709538870588392517637.json | data/MD/1291/MD_4813579235189656671451291.json | null | {"id": "MD_4813579235189656671451291", "hash": "4813579235189656671451291607986194722533709485817396821726097810316439900014208291011781127948216299797242735291005005480272251806056852629235839115405708"} | {"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"} |
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[
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0.7... | [
true,
true,
true
] | HIr2OPd7Pt3Rh3Ru | HIr2OPd7Pt3Rh3Ru | A7B3C3D2EFG | [
"H",
"Ir",
"O",
"Pd",
"Pt",
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46,
44,
45,
46,
46,
78,
46,
8,
1
] | 18 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_OH_69"
] | null | data/MD/7637/MD_6846709538870588392517637.json | data/MD/6567/MD_9826163956563174668356567.json | null | {"id": "MD_9826163956563174668356567", "hash": "982616395656317466835656781807284024433826158368887998036523335545133786169870107974264421158663592936936345533772255198462899518819821056964317741716834"} | {"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"} |
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[
4.147817667762169,
0.7... | [
true,
true,
true
] | HIr3OPd2PtRh3Ru7 | HIr3OPd2PtRh3Ru7 | A7B3C3D2EFG | [
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
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78,
44,
44,
44,
44,
77,
44,
45,
45,
46,
46,
8,
1
] | 18 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_OH_205"
] | null | data/MD/7527/MD_1207606954380124077167527.json | data/MD/0657/MD_1184197510243211045030657.json | null | {"id": "MD_1184197510243211045030657", "hash": "11841975102432110450306570899932949060571408972987699974501923857616704324046865311674897976435225117847019762515360576449967551193241861502856126225421526"} | {"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"} |
PO_4441996367539335343176867 | 4441996367539335343176867154176906723601694856742574721382213445661839162120746626563516273448081475810688339354647596309131757474459573558943013213676305 | 2025-04-16T16:08:10 | DS_osavzsrz5mgf_0 | 1 | GPAW | DFT-rPBE | -108.371527 | [] | [] | null | null | null | null | 6.736352 | null | null | null | null | CO_2143501013855534074745284 | 214350101385553407474528411685392564837618343365538270345885060722611370328017999289367000949302354686592419628500828152734971123132640770367453061639042 | 189051928409912257255839970899829127655575257797193380376521277898216498153831099941698119637480171313235970931889844056388094013498690101767945891774694 | [
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[
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9.757785962692951
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[
4.147817667762169,
0.7... | [
true,
true,
true
] | HIr3OPd3Pt4Rh2Ru4 | HIr3OPd3Pt4Rh2Ru4 | A4B4C3D3E2FG | [
"H",
"Ir",
"O",
"Pd",
"Pt",
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77,
77,
78,
45,
45,
78,
44,
44,
46,
8,
1
] | 18 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_OH_206"
] | null | data/MD/7527/MD_1207606954380124077167527.json | data/MD/7736/MD_8625311358320426845807736.json | null | {"id": "MD_8625311358320426845807736", "hash": "8625311358320426845807736253778717664584455460889016520790527004649193579069662398717546749935446524146029876897807599362327762744433743041420211144108333"} | {"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"} |
PO_1010600902500759348687676 | 1010600902500759348687676700230635329436403100435829746274976646553539294590255377377203059918697867645652102829967567667899420918178265802202473070876443 | 2025-04-16T16:30:52 | DS_osavzsrz5mgf_0 | 1 | GPAW | DFT-rPBE | -105.797567 | [] | [] | null | null | null | null | 5.453984 | null | null | null | null | CO_1110015779537904273004025 | 11100157795379042730040259584121017766312945349740591417031326776096035489128224333888250866775879750348947058126664383794024282675807989244539382598213693 | 11521271982251520873802688519282726550971040757568618723906349667453687432409916434819955949775856679636658373584184438725521835467301035101707575945407910 | [
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[
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9.757785962692951
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[
4.147817667762169,
0.7... | [
true,
true,
true
] | HIr2OPd3Pt4Rh3Ru4 | HIr2OPd3Pt4Rh3Ru4 | A4B4C3D3E2FG | [
"H",
"Ir",
"O",
"Pd",
"Pt",
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77,
78,
78,
45,
44,
77,
44,
44,
46,
8,
1
] | 18 | 7 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/7527/MD_1207606954380124077167527.json | data/MD/5540/MD_3584650290028107269915540.json | null | {"id": "MD_3584650290028107269915540", "hash": "3584650290028107269915540592165908025948868735193618112207875996100430460405639875911077503684499940341825931586715561728630182243583504177367935119708593"} | {"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"} |
PO_1010995772549064353747799 | 10109957725490643537477990147100551270946510789581836290908173514844736716644799056834336507579347255326497023467361215730089124101252842263121303656313528 | 2025-04-16T17:10:53 | DS_osavzsrz5mgf_0 | 1 | GPAW | DFT-rPBE | -89.702228 | [] | [] | null | null | null | null | 22.961886 | null | null | null | null | CO_1239841482997243416035449 | 12398414829972434160354492024404945482420486476683428135845531823306474795351938244669228402990102146551302933080959505961588064581322766468452113719069654 | 11619934300896649668505874511391125622625072717364566328201227300724904355345454203946467287869346062555720754284273554940350944032288529264745984701498986 | [
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[
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[
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[
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0.7982478823439912,
9.757785962692951
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[
4.147817667762169,
0.7... | [
true,
true,
true
] | HIrOPd6Pt6Ru3 | HIrOPd6Pt6Ru3 | A6B6C3DEF | [
"H",
"Ir",
"O",
"Pd",
"Pt",
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46,
46,
78,
44,
46,
78,
78,
46,
78,
77,
46,
78,
8,
1
] | 18 | 6 | 0 | [
0,
0,
0
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1
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[
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true,
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1
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[
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1
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0,
0
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[
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true,
true,
true
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1
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0,
0,
0
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1
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[
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1
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0,
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PO_1050733256241862151488615 | 10507332562418621514886158078337891053777434818061803538650273944507785317518906527480253003481025276622012947486467454943165928114538303502065763987631364 | 2025-04-16T16:10:07 | DS_osavzsrz5mgf_0 | 1 | GPAW | DFT-rPBE | -107.698639 | [] | [] | null | null | null | null | 17.254641 | null | null | null | null | CO_2649500563584328721347270 | 2649500563584328721347270739781243353592748548621875232802162106183287340090990466355398120854221175607086908086530883553363178456176560963738226012932130 | 10294002969003334975709407445850871587807455930576356736324554942392518861727385161723404726975397392568550496709518005439184973953301950490927381343523959 | [
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true,
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8,
1
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0,
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[
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1
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0
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[
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0.7... | [
true,
true,
true
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78,
77,
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44,
8,
1
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0,
0,
0
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[
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8,
1
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0,
0
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[
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0.7... | [
true,
true,
true
] | HIr3OPd6Pt2Rh2Ru3 | HIr3OPd6Pt2Rh2Ru3 | A6B3C3D2E2FG | [
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77,
44,
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8,
1
] | 18 | 7 | 0 | [
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0,
0
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End of preview. Expand in Data Studio
Cite this dataset
Batchelor, T. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., and Rossmeisl, J. JARVIS AGRA OH. ColabFit, 2023. https://doi.org/10.60732/4db2a2e7
Cite this dataset
Batchelor, T. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., and Rossmeisl, J. JARVIS AGRA OH. ColabFit, 2023. https://doi.org/10.60732/4db2a2e7This 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_osavzsrz5mgf_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS AGRA OH
Description
The JARVIS_AGRA_OH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the training set for the oxygen reduction reaction (ORR) dataset from Batchelor et al., as used in the automated graph representation algorithm (AGRA) training dataset: a collection of DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. Bulk calculations were performed with k-point = 8 x 8 x 4. Training adsorption energies were calculated on slabs, k-point = 4 x 4 x 1, while testing energies used k-point = 3 x 3 x 1. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Thomas A.A. Batchelor, Jack K. Pedersen, Simon H. Winther, Ivano E. Castelli, Karsten W. Jacobsen, Jan Rossmeisl
Publication
https://doi.org/10.1016/j.joule.2018.12.015
Original data link
https://figshare.com/ndownloader/files/41923284
License
CC-BY-4.0
Number of unique molecular configurations
877
Number of atoms
15786
Elements included
H, Ir, O, Pd, Pt, Rh, Ru
Properties included
energy, adsorption 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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