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PO_1003227523147897771272596
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2025-04-16T16:08:09
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-57.812296
null
null
null
null
CO_6678180971642179500455917
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
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null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/1962/MD_1129951079748652094761962.json
null
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2025-04-16T19:57:22
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-23.169077
null
null
null
null
CO_3635575358867261017938945
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/3379/MD_4376410560092316603743379.json
null
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PO_1006020851946705259591009
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2025-04-16T15:44:54
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-40.187132
null
null
null
null
CO_8502624350265022807813008
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5572/MD_1726163268883602335045572.json
null
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PO_4988476182528466652864486
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2025-04-16T16:56:16
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-46.813224
null
null
null
null
CO_1145680777891762409936931
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_228" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/1546/MD_1307495427182717805681546.json
null
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PO_4983123839976039834890962
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2025-04-16T21:14:40
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-57.076848
null
null
null
null
CO_5782453739314576931841421
5782453739314576931841421233153395582936099190611405620545605571923580220869013210059197609869442154969355938987634104509885880129165861720001529295668705
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
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68
8
0
[ 0, 0, 0 ]
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null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/6303/MD_7270134287924845286326303.json
null
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PO_4974521591962969917026621
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2025-04-16T17:20:39
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-60.196803
null
null
null
null
CO_7819130279295402017043904
7819130279295402017043904584935817514938984239046915863939970770903758038529578139111238253644521604645505392962658905538354277764753801049283074276264465
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
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0
[ 0, 0, 0 ]
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null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/2710/MD_1084563072418791199322710.json
null
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PO_1010352900507640961812714
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2025-04-16T18:54:58
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-51.414853
null
null
null
null
CO_1170107136002381136780831
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
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68
8
0
[ 0, 0, 0 ]
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null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/0945/MD_8085523640306864736680945.json
null
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PO_1010985197215164005092220
10109851972151640050922204103391437901002884305601451053848757903898509907954119280780910560591151028530466743251782553000898973221426572466181253923544324
2025-04-16T15:43:44
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-58.762032
null
null
null
null
CO_9766330056968885663117255
9766330056968885663117255293437162690752229550587929358288989923989845188908515310156065999684096571875589852900134929814663601938537338240089071611557332
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[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_189" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8381/MD_1029102881440545018908381.json
null
{"energy": -106.79480578611286, "id": "MD_1029102881440545018908381", "hash": "10291028814405450189083817150751964841590923851449374633695663670514998592431045290324684388723472838421428448126406639185166466580705865091908381228550031"}
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PO_4449975892113379193328222
4449975892113379193328222100573411916112077084954831079101568449881341950887867006882713659855526635140914579743771224162676469954770182249866659231676582
2025-04-16T21:30:02
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-16.830328
null
null
null
null
CO_3833507550931766023265590
3833507550931766023265590540008002975114015462186427202360991234781377015545343649861209382772178018996401732917455230797889150011854565123887016881803701
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_159" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/7057/MD_1075132311902227651727057.json
null
{"energy": -106.79480578611286, "id": "MD_1075132311902227651727057", "hash": "10751323119022276517270577874337753389136941080104285669395346933341939408463353661431673335948813590509456201172164730808217755039417915637111924986144750"}
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PO_1012491765319996103039041
10124917653199961030390412804138762661904822079178652437205480125902596062561516652795120994982649178234652571180364175218131440807355168241098803747107149
2025-04-16T21:51:00
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-39.372497
null
null
null
null
CO_1125804948421257255988711
11258049484212572559887118677783480051575330432925072891737548199737738252731839085256042736174652113066860101371577792571763435839467180699292353465048835
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_17" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/1084/MD_1098799223435070038721084.json
null
{"energy": -106.79480578611286, "id": "MD_1098799223435070038721084", "hash": "10987992234350700387210846448172053529192820917886083426278343475367511983860278134944672595181921905526853540034952531607914060320271996919971584766533811"}
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PO_4451635076362294640870013
4451635076362294640870013984768953130866314057821599510440015866496764443379282563642031848188559338874829588141053551757416897670492516953443728101624971
2025-04-16T15:18:43
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-25.674262
null
null
null
null
CO_1747084068560296102386714
1747084068560296102386714474480899445971418558511803180991433607890765641803264271895732327886444283092141805713038713882569804033755620171456913815146789
4073671107558631012896204755107817448735517156502520451094388058405893023254138044588861761811576542846229585611773052841662439606549041846122378362006076
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_45" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/4068/MD_4078188277814795099234068.json
null
{"energy": -106.79480578611286, "id": "MD_4078188277814795099234068", "hash": "4078188277814795099234068834724651158667318032857630714521693665203862293071356276028233013760131260771922225496118917713332044390700074527475937989336574"}
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PO_4470631179995977826216081
4470631179995977826216081567637323526065386012266878898523094018162083867376628307894544004969748418158661864819048894274606252177624478866295229968225485
2025-04-16T21:13:01
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-83.125746
null
null
null
null
CO_9013263629479068357444651
9013263629479068357444651846749528228375075657209965005413693380159447346760865630296428643318154681209409935229654969389683742490024747233418542529029186
12764060883813136055371825734321774335824585314025440113683635422003173185748089937406351633007203278687438958920080563962251774358631547171061294627108411
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_201" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/4028/MD_4420604040390754589914028.json
null
{"energy": -106.79480578611286, "id": "MD_4420604040390754589914028", "hash": "4420604040390754589914028777609082313389828685162085964362445383511449990888521558564241604477333234952091182143529158013759406448647898875025283432827268"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_4500030415785254492195161
450003041578525449219516141674558020745839713560186871994866993766655686968208394415510016225604452363529535395277896148291317593017068748954141947783112
2025-04-16T18:14:17
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-33.680014
null
null
null
null
CO_9176477115480113491062618
9176477115480113491062618547223741394276764491261394145836801592055351660502001797046411148318387135483787978663467603157989452547205488273628725914114098
1464035987941535758108680949179569782349058979389314552436589076363380463937364635293633177016927133084671121923958623278849074677522346600165341365363252
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_135" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/1328/MD_2598022475266364196721328.json
null
{"energy": -106.79480578611286, "id": "MD_2598022475266364196721328", "hash": "2598022475266364196721328095675868617956748059633899903028064274368027505296909049923112511597417325370143539180208672421710446281548443724999960682020466"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_1013142016853838027561692
10131420168538380275616922229310023908129613764567754298104986130168841818351229890769585121562067430871880805956201048814966979731723443548171924461413729
2025-04-16T18:44:19
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-45.418053
null
null
null
null
CO_5753286338821347904069837
5753286338821347904069837684777670575706725191835548270065152629405299913929918224137871020962207208016078270355680035243296022915682980383251564120525457
7066073885497212737298383363040576376371562818156179182491075241015032670794471863873167356171855555061027381340387841030387662821772588810349919086072107
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_107" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/3292/MD_5278596219699658560953292.json
null
{"energy": -106.79480578611286, "id": "MD_5278596219699658560953292", "hash": "5278596219699658560953292085083936593382981843636420607451978365058276066837131284277114005103134814966201416389554773179485271093933042373908775799683695"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_1052404837585822985690135
10524048375858229856901355564925931257000374977909062310232081022510552989863709557615214703952722724240708342139464791588018257083592926523822026885817517
2025-04-16T17:26:48
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-12.856305
null
null
null
null
CO_6011844335146106379875679
6011844335146106379875679996257476238430801133839466378938432692032683683664870775284136898105706940976221267463030225815331840950640570479199538594088911
10653912814998376489851999102998776485617351476833810940371043869956366931677760979657790160899453377086059506115810917690283248264076941528110671932241733
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_64" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/9184/MD_5564889089509715665529184.json
null
{"energy": -106.79480578611286, "id": "MD_5564889089509715665529184", "hash": "5564889089509715665529184005314771276122930120993669891232508618657979252719506692337640339243781396878024530164845860759892808719538074901484367259738817"}
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PO_1015698128123503491413743
10156981281235034914137436375778279009850574534058851742726886353886114745385242274725722948819043474537967748408775584481033345641150558244826208878605064
2025-04-16T15:14:05
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-78.576838
null
null
null
null
CO_8915895145408308173312525
891589514540830817331252589990100099029312692913166924413163841667213795476015562696046605906983819821325605279987440649812849041236221275693935172920498
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
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0
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[ "AGRA_COOH_172" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/6208/MD_9303511599770478255426208.json
null
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PO_4580753211408970830567421
4580753211408970830567421984188215540164794857670317296522490615370124707603046279368440247335117948694680312905239376731331073902201692264561573265036491
2025-04-17T18:48:22
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-7.058712
null
null
null
null
CO_2264899377598434475808354
2264899377598434475808354435695884652361381689094813630520554637890470251047402674964704173471361763677891421930407781693562715909974096099488177933413953
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_56" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/3423/MD_7263799301560540582853423.json
null
{"energy": -106.79480578611286, "id": "MD_7263799301560540582853423", "hash": "7263799301560540582853423120887398577877164514224215800772351831281764204665064230573733195546212354326594286282604643268379303238702599350736527813029533"}
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PO_1055009654971731675640760
10550096549717316756407605356035352619567078094763417071950315685000409059385602658600371827234367452102029909205971834673310259255326160982721733264519082
2025-04-17T17:45:49
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-44.579618
null
null
null
null
CO_4699850173570590180092231
4699850173570590180092231542694084094077306496736513013596830361704818192484905802175360074983098055373527600046192272097783571661549728138467974007459027
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[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_195" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/0902/MD_1431104979326667190100902.json
null
{"energy": -106.79480578611286, "id": "MD_1431104979326667190100902", "hash": "1431104979326667190100902186228822504637434196498430093880709602730951736716075085964790930413375205700056951259206075391687844439612277292148029638666006"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_1018484751916275336231175
10184847519162753362311750246503287643309876592105296958538780608819883291548099896694296809661133939117169787144120902596033412167769040302940300865029770
2025-04-16T20:46:51
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-53.173031
null
null
null
null
CO_2123842814698678938778187
2123842814698678938778187454032560230384087720242050409704782855373207014787194598010319604092669985466378039554058296715954937321232679393604357824693347
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_97" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/9076/MD_1061086168645235084449076.json
null
{"energy": -106.79480578611286, "id": "MD_1061086168645235084449076", "hash": "10610861686452350844490761152153648533355265914897666626684301997075797585854246622368993814695967316919693561439406568054652454264936769864214037334311502"}
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PO_4648994181668549175235130
4648994181668549175235130875928239458126163516432403975089274828549371597108968662198937195056377495000894110736193488442762174854489896604686036813580379
2025-04-16T20:03:40
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-7.420282
null
null
null
null
CO_2555005203121434323170620
2555005203121434323170620057707344020239541246736736796647098802305169602902969951949267564126899315183881759014771154267901815760338389226706007077966681
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[ [ 0.07549443809999447, 0.008487434999977818, 3.394990767299979 ], [ 7.684692868300015, 8.707004032699986, 3.3053322475999507 ], [ 10.114397121599977, 8.728835128500004, 3.3938347909999544 ], [ 3.8554309235999944, 2.3334551874000193, 3.39165066330006 ], ...
[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_39" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/6070/MD_3787099314538974415756070.json
null
{"energy": -106.79480578611286, "id": "MD_3787099314538974415756070", "hash": "3787099314538974415756070518611933622000650992677103815470937848992863595140659955981443896911020398561102740916358249613419391962012913542542626898422909"}
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PO_4678434161099938120507396
4678434161099938120507396858614079788433552128309870474347156797613019334364214362485303849603562586068294175215707018731549697374638470421074111852084693
2025-04-16T16:52:33
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-45.972561
null
null
null
null
CO_9750330370071838508154565
9750330370071838508154565337936556309807773887263518227533168366569055326941796590100793953531651845281039128049700172694054610741974272280629993343136199
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_132" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/4981/MD_8464200760298644238674981.json
null
{"energy": -106.79480578611286, "id": "MD_8464200760298644238674981", "hash": "8464200760298644238674981709379285994641577158181006596485296218881388092654004584441753088148830695157922936382208653756787480061666843118777337287236549"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_1023419217762930315557449
10234192177629303155574491385023281877961452609730597020617690854152622235611842640322045368511125350585579017809598252222527454337995474406037763638892792
2025-04-16T17:47:40
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-48.611188
null
null
null
null
CO_1186096056037132343620768
11860960560371323436207689343629211646734957249322152812832666132337815086145790289638655330125419759875823148776076543518771845518546179854650662479635768
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_128" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/4830/MD_2244864941480707008174830.json
null
{"energy": -106.79480578611286, "id": "MD_2244864941480707008174830", "hash": "224486494148070700817483024530605641542596480724775236195164099453547344656608380318414529604631388110914570707735511929078715107713979989503225756310105"}
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PO_1023662155511703085251066
10236621555117030852510669801301285500143149799417519257899292173377659028277229951848452510400508057364480937260740070931739893083422581404241549252102372
2025-04-16T17:50:51
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-55.574117
null
null
null
null
CO_5692322594957030918628629
5692322594957030918628629228490528885397089837530418817387567081408892265496582348508826017174648028691797421737526206701234091957664360664373088367121748
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_131" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/7318/MD_2691549722590797085627318.json
null
{"energy": -106.79480578611286, "id": "MD_2691549722590797085627318", "hash": "2691549722590797085627318135612927047211843273341321930702876308710377195432465286111995447054186619385412550897491674752663488692377220735619636519993253"}
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PO_1067037331368704645063116
10670373313687046450631160776452714606556023233797168248905877716588561241970159082115966870919031669464359803081950954597846165216926462458388022130450120
2025-04-16T18:33:38
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-48.12654
null
null
null
null
CO_8187558302544247449700481
8187558302544247449700481120725199800138961859802347605676286677878382519738603841768372342909233491327991441661490514515930195673514740289234671010586412
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_218" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8559/MD_1073197796347598466518559.json
null
{"energy": -106.79480578611286, "id": "MD_1073197796347598466518559", "hash": "10731977963475984665185598653584878550291650250101448794869617562516774013783730314377181057813682601741722537504759470539740585654737569588865354710370547"}
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PO_1025481304386626807014493
10254813043866268070144930711321193152326728209412460718578869128712966963558206530439548682335509753337353372312117621187909648630353532439940413066298553
2025-04-16T18:21:17
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-45.030162
null
null
null
null
CO_4845678875858703028579214
4845678875858703028579214147368647506867726243237215667988662379199617070701107168797358076149250959597304181051337981887239406999314821398326779424667995
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_212" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/0957/MD_3266433775670053597090957.json
null
{"energy": -106.79480578611286, "id": "MD_3266433775670053597090957", "hash": "3266433775670053597090957340718257137462020627077194923892844470370777827958870901919495253784491449825381713201484764975106593998402421171444281571959654"}
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PO_5018315550224711324534508
5018315550224711324534508593834370867679285394958933043004287456137905517433927880675089582596931205034263059014780317151689102564716264358547402697392816
2025-04-16T18:01:36
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-43.077876
null
null
null
null
CO_6268906226782601860932651
6268906226782601860932651834917197505494868085366779383153848883761569126453792706150418483631655405176448126430231243032610611458450099616808214665010526
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_231" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/9791/MD_1104994951389736953589791.json
null
{"energy": -106.79480578611286, "id": "MD_1104994951389736953589791", "hash": "11049949513897369535897912656184666839416857944860660351343550450755193085182094241380449347625858892603222831057977089671988487435936127179287410094009977"}
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PO_1071014089681515537766504
10710140896815155377665045723538240266453850495013046671174026035729436372909827138585402087187113993730707946851767396734511794886604244833536793058632756
2025-04-16T17:35:02
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-46.725327
null
null
null
null
CO_1114082742390820440849278
11140827423908204408492784042120749346756582849370564081075048035634382482212510603014901897239990705971935968403862714249625592479463431600812424528331871
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_188" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/2937/MD_6119897640946663638612937.json
null
{"energy": -106.79480578611286, "id": "MD_6119897640946663638612937", "hash": "6119897640946663638612937367647216870719698958268868031479539740364014336967232633838961701197533196676433520409307235926726303106727232912558662445812339"}
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PO_1026147899871119025966491
10261478998711190259664912369641843717731477375413348032877776486124257661292514235083549223152117127168050221224576856117380987505712743695261313915116705
2025-04-16T20:42:26
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-40.585622
null
null
null
null
CO_2382351796164581596661379
2382351796164581596661379931816036601582649688635319691140382188471840347265613584223751088965890295844988149401302600621708937792481906579267012519107039
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_57" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/9371/MD_2892896493216099840639371.json
null
{"energy": -106.79480578611286, "id": "MD_2892896493216099840639371", "hash": "2892896493216099840639371843162150006596840970765101255100446780623950850578739812477437686155880477853918802307748996360500550129359420742477225022958544"}
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PO_1074092248225708631815476
10740922482257086318154760406469969226379476204502997663771995058031625173717547801720452262600267879402087519418191118463493422637735131231708325917189108
2025-04-16T15:45:01
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-47.422573
null
null
null
null
CO_3579603083583597852008572
3579603083583597852008572152177148419785800606283563874170623899398107515429788826270676562137226577543228833457717745828610507698154632303201268284548708
931896257819599788482817404961464483035098889352127840510839081896177043634024098638125792752501567789127615183996906515986847910001169672888465452116297
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_115" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8811/MD_6017741920119158087268811.json
null
{"energy": -106.79480578611286, "id": "MD_6017741920119158087268811", "hash": "6017741920119158087268811411632280475307266627324473746336921178174103840344745984384412842864562484786849369584061199142199629820823608462692486892733031"}
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PO_5064698645256352282803671
5064698645256352282803671461254809999093096573855406402886363310626792234923536680796949689405096459944047087016500892079461048290814000729322539992483432
2025-04-16T21:43:16
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-84.329324
null
null
null
null
CO_2052408065153843656437156
2052408065153843656437156106173410796830556027567409138062694007529123256832992573729041639237344131946971940885900830316719152644243387405362610955385995
11276320209694830726661098740766795255421233467714501199307290296548589097895556101733509159553075413736927013227078537634109954962119209598909064066475195
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_77" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/3574/MD_2756330201307502069363574.json
null
{"energy": -106.79480578611286, "id": "MD_2756330201307502069363574", "hash": "2756330201307502069363574146282568218796389672426633121755343103585186480196862211933937234894019055859992207102704634460897782006146046562664236695753067"}
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PO_1028823211941750199337347
10288232119417501993373473291482283115798632301723182665864754449117496632782823663236514325180109441259019020367509281822647071447230066107184942613039589
2025-04-16T18:54:05
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-45.194487
null
null
null
null
CO_1013184273584161491939700
10131842735841614919397009932823148918113178067329726645289461941306778855917734087929662083816759189915233992336374349011403207060092799026732011502036548
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_82" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5936/MD_5138470662449149154765936.json
null
{"energy": -106.79480578611286, "id": "MD_5138470662449149154765936", "hash": "5138470662449149154765936797282625823609637350587625687939653207462837774418127328682199524730731583952760363802292035850346689121885905591782051110450451"}
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PO_1081708453787182671320236
10817084537871826713202368787543625762905839612461660255610144109979265242152685361208301290744120704103260526911741403547296796067796035895505108718054615
2025-04-16T21:37:22
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-41.136047
null
null
null
null
CO_8417079412111451356988020
8417079412111451356988020865557947451112569280373265749435298103136949113116968049980952091049886558214171328622260993691766618713858368253723334480283126
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.049810896700015435, 0.008289981100004963, 3.4559747897000417 ], [ 7.641048465100017, 8.691888482700008, 3.3185370469000297 ], [ 5.052100135099982, 0.02379712770002648, 3.3709739971000015 ], [ 3.8153068257000333, 2.344494644099996, 3.365387603800034 ]...
[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_193" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/0785/MD_4011415569410041795930785.json
null
{"energy": -106.79480578611286, "id": "MD_4011415569410041795930785", "hash": "4011415569410041795930785532059876752231304108421582622514520291650847214078213087268467982296509011472447455430952993006538200694757964516511011078289380"}
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PO_5190752918463153287897250
5190752918463153287897250390117915913619004884525394976461239389299181449697479269381154573579672566508927784102049581669365441800237895719207546814396769
2025-04-16T15:42:34
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-35.076752
null
null
null
null
CO_6949101241506412140187912
694910124150641214018791291236317907220513512390910770042607710024659371249085989535704017804975479151886395974491444260834043356127522451242409924143138
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[ [ 0.060791864600032094, 0.06593020590000388, 3.453913037000031 ], [ 2.6895258010000114, 0.03459742609997156, 3.3106092638999804 ], [ 10.027041899300043, 8.724457448100027, 3.3697788405999853 ], [ 3.7781205015000086, 2.399966197599983, 3.498008400399944 ]...
[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_160" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/3475/MD_3838055176034952626913475.json
null
{"energy": -106.79480578611286, "id": "MD_3838055176034952626913475", "hash": "3838055176034952626913475655261601611272071950008208581855577439199189033736696678065314985442113025108425980762780367202687115944241913745123275993948809"}
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PO_5193305264192224576131431
5193305264192224576131431131795846380598505773251584861398441559022889205283979946849187513784187114997623658523208841643048256237972049288174097957394804
2025-04-16T18:01:58
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-84.050646
null
null
null
null
CO_6039094723775508937440557
6039094723775508937440557335712439294479150279015856889128160256742323054131732823680924057955209156021159098813904273675763854974644812724876059174443096
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.060791864600032094, 0.06593020590000388, 3.453913037000031 ], [ 2.6895258010000114, 0.03459742609997156, 3.3106092638999804 ], [ 10.027041899300043, 8.724457448100027, 3.3697788405999853 ], [ 3.7781205015000086, 2.399966197599983, 3.498008400399944 ]...
[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_166" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/7168/MD_1177550987599629532237168.json
null
{"energy": -106.79480578611286, "id": "MD_1177550987599629532237168", "hash": "11775509875996295322371686600394494513320611789188748940814921067604841012624456058919823444165517728156708089460029792575891960539150080837601835254689138"}
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PO_5186307264021362116173538
518630726402136211617353828743362132842709570282763764254052541420255332975329143474264076447430509548612687691521691539064949862757269822470314991936409
2025-04-16T16:02:31
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-42.730975
null
null
null
null
CO_1717269467340044088870154
1717269467340044088870154592414512264594296987344472028358524634571725068770908837106788117725655663983942319496477059210583321030049785473831936693091282
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_50" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/9294/MD_6937744282605981321279294.json
null
{"energy": -106.79480578611286, "id": "MD_6937744282605981321279294", "hash": "6937744282605981321279294036738258714246199240629064856769355115085817733160808586384149208659936487928828082066140397512044238309368905769139163535844173"}
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PO_5200176617599092638472466
5200176617599092638472466597999401389542910706837231394203794155460426850731107065155454165664122163067105812602548104850119484269091746189194993620654781
2025-04-16T21:12:08
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-39.106381
null
null
null
null
CO_2648521553210908354449397
2648521553210908354449397506372960110684224661875307340940789061655348588985136617796727928617838199927489193449806529377044879346892813943085634128095253
11924511462586936089661468498237616270048370020731917389239043363426149440361709791296335292219118823572554316388094096248008280480277270639485110037680902
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_10" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/3613/MD_4644505293167478489583613.json
null
{"energy": -106.79480578611286, "id": "MD_4644505293167478489583613", "hash": "4644505293167478489583613222066525254589989949985277883679956417020275131092871379949336937665176959164064598596978180659513052718076317679754072599818106"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_5179423110146662280385042
5179423110146662280385042115188460523676968110007983299961323765423613778292151989443999180130893017059838446252347673307183246707707048012024447977317203
2025-04-16T20:35:09
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-43.014862
null
null
null
null
CO_1191444077965814158843505
11914440779658141588435050052856273520985204886170147686861367528933999670743563213658024083764615990955913777959590908132832204130751011771275606168686981
13160213910231004253989399410822515643837903276559569626600666821526907437552362262346360843223197284246649778928413765598936546182672035979617765605913951
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_96" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/0030/MD_2445006865924462291900030.json
null
{"energy": -106.79480578611286, "id": "MD_2445006865924462291900030", "hash": "2445006865924462291900030480173083300665953763532109566856942983330973132473876027641217322370222426325356205326296205318307061890587561905450011201136522"}
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PO_5198897517170760555227017
5198897517170760555227017693414448087647828231322078170797348912982971966711692631648550735778053509316247629440740707128531961316381127980942759102745037
2025-04-16T21:37:17
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-43.985898
null
null
null
null
CO_7356519847692978492031524
7356519847692978492031524594898796944963173783552729242380760084091195873698243169158554424494187673496977346691949070427437888064314722819096393947555238
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_177" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/1093/MD_6527106143054830143011093.json
null
{"energy": -106.79480578611286, "id": "MD_6527106143054830143011093", "hash": "6527106143054830143011093882393947028603498400661611986926086908815852522592975991728027347265104167958598313253354796496864401168061894126256062161630323"}
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PO_1085251218790814634734708
10852512187908146347347085254737781789948064620088957257395988850480169014342550689919458786408759634707773603652587263155235241721671194010017504009882145
2025-04-16T18:59:11
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-53.7686
null
null
null
null
CO_1054846913216845788370966
10548469132168457883709664627980538421503691525178623986706247198781145634181462500102197762013542969548916090649151892469411077981505623357182709957034116
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_42" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/7784/MD_1840774572463146272067784.json
null
{"energy": -106.79480578611286, "id": "MD_1840774572463146272067784", "hash": "1840774572463146272067784280075337665159255355967452469542657973047731715234397714423815193148104393546121058097421464455461939735424298296145340472305208"}
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PO_1086262730774338073097267
1086262730774338073097267041244157110052523241321045132753011574811102772328688643002755970077481690586470180154392842626804977202033535596771808388850825
2025-04-17T18:16:17
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
1.163395
null
null
null
null
CO_1329729588732840342449665
13297295887328403424496651577773356477636466353390441323878597658374086814194648201546864216591244701275209693793493820916193980320581274712723351851924750
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.16620413639999226, 0.0192268979000123, 3.3693635591999844 ], [ 7.45009921870001, 8.571688148199973, 3.2707760847000418 ], [ 5.005569570399976, 0.007065394000003887, 3.39877087439996 ], [ 3.811198758700026, 2.1821886886000113, 3.4137475939000397 ], ...
[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_102" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/3061/MD_9524860196414862904843061.json
null
{"energy": -106.79480578611286, "id": "MD_9524860196414862904843061", "hash": "9524860196414862904843061814154335241185629614649567878532974854456290891517691487571878974313584763488604503321205468902494521015961799972182959876907612"}
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PO_1033808832417303171864247
10338088324173031718642473850447278549325581483168783624321594933117234774519099432524523089523563152321332069079985662398368878691140745492565588583872192
2025-04-16T16:33:14
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-44.223211
null
null
null
null
CO_1171725100351850032937330
11717251003518500329373308542087338659753186551981489552158630393097320847546190622032179143720431295858717752191347651029518346079107603140013655350572188
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.060791864600032094, 0.06593020590000388, 3.453913037000031 ], [ 2.6895258010000114, 0.03459742609997156, 3.3106092638999804 ], [ 10.027041899300043, 8.724457448100027, 3.3697788405999853 ], [ 3.7781205015000086, 2.399966197599983, 3.498008400399944 ]...
[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_162" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/0331/MD_4398798083624690180820331.json
null
{"energy": -106.79480578611286, "id": "MD_4398798083624690180820331", "hash": "4398798083624690180820331664209061143138374005657646941488102724688030108376787445690356080887611712004059606897824792892737553935520013959116922774284314"}
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PO_5322656294463067194603144
5322656294463067194603144529762654568184299653895120515368740848857632683026341619783836430916021228883432575972467441266262977607543988420496648737146545
2025-04-16T18:55:31
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-27.099543
null
null
null
null
CO_6191122404265780130100098
619112240426578013010009823225498144442516036299482423539740759618350033408657672747458486326909804229428491667342051442365674262120861292023836616174797
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_49" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/6611/MD_6089011936792114844306611.json
null
{"energy": -106.79480578611286, "id": "MD_6089011936792114844306611", "hash": "6089011936792114844306611108714353744285095845207075775926443567214400486216219728268147587423280101198183862426864038852295847605987982008549601146890597"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_5330849239311424229920082
5330849239311424229920082131802773742928590377906576142426247994173503129418601376466695483223248381291215547853744186839357277024107310315487915603862680
2025-04-16T21:23:51
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-37.183227
null
null
null
null
CO_2028077860130632444050932
2028077860130632444050932359417454407784791174499919896375081564996133665505671686787307658918067486006920561253533309950186063892418780208910071621770118
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_20" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8755/MD_1106687668591716607158755.json
null
{"energy": -106.79480578611286, "id": "MD_1106687668591716607158755", "hash": "11066876685917166071587557670623458549972507604658669751192201395526956740647967775671899762880974231006133996963813317809459024536241836754299305652099848"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_1094750054108774307627033
1094750054108774307627033233167584123864788222978881287314817462555171332627649784459884550621321538063612447284332536057699392384279894884479266223340730
2025-04-16T18:57:04
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-48.439508
null
null
null
null
CO_9252773186711750743959044
9252773186711750743959044744622258922709813300621455528490523602931644331835481556841303199974489046198143354706480664877927676665974697154725198053731535
2153487009167034626755672407497833743172413204610405293334602772608946342052153728068204099354123073132799110989763316219920215422152339215503632909404182
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_180" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/2795/MD_5473849092367964725942795.json
null
{"energy": -106.79480578611286, "id": "MD_5473849092367964725942795", "hash": "5473849092367964725942795194539069015148516824072172136020870836458082091684493849701008802716240562313346927441132240066145583712902130649226106767612068"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_1094669886266745977940671
10946698862667459779406716315596969365793745140446747072698116610856546949692254744914044323012498123161885679775897190686292236945981142456026091059256212
2025-04-16T18:33:21
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-56.687559
null
null
null
null
CO_1028643380701362371334657
10286433807013623713346579369834489870114831331603395654486615890957018154116081015253577235414042724511145670296056197979568851863660525872597924978151893
6851071437988935848346374788276399544731245548659896740300393662717472884496639623407655404015540185644065554773647558726790312156612554627673328058252134
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_73" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/2696/MD_1269315246825267082722696.json
null
{"energy": -106.79480578611286, "id": "MD_1269315246825267082722696", "hash": "12693152468252670827226968616819854907978132791406253504118964484177597148978710071272814392392516173941439147586122386606424646430817867597889931838647800"}
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PO_5472183607438852693821794
5472183607438852693821794483637970662752018370644455003661500710671650800729752806844797163583169803211395007077438333383451901231531723058930565670194275
2025-04-16T16:50:16
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-52.973326
null
null
null
null
CO_1117188247826299119952210
11171882478262991199522108129508427115923107769779764208748879645087203639896907376932043452908578564484838811135220480475693020436670417680053451989365672
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
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0
[ 0, 0, 0 ]
[ "AGRA_COOH_265" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5603/MD_2358174799816053670295603.json
null
{"energy": -106.79480578611286, "id": "MD_2358174799816053670295603", "hash": "2358174799816053670295603119495013910485187349263943750689796215762664462942820246875750724825960300993632740352479177260379059323563841604434277371909144"}
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PO_5465916593084409961448627
5465916593084409961448627185411383777454391726190048527069204850254523798072504476119623781562848518068572435478445002663370031116126877076283526260399224
2025-04-16T21:37:17
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-62.337306
null
null
null
null
CO_6424534057120566064592344
6424534057120566064592344188255477548594304180081473427007384297151126795338910308678680105126227530569114098113091374329888065023731245459914098089990832
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_244" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/2647/MD_6597718220710418393212647.json
null
{"energy": -106.79480578611286, "id": "MD_6597718220710418393212647", "hash": "6597718220710418393212647226076106198372788678876525852417106729385735648398066046591300851318829166087428312077983876226227494745205778791226134201795832"}
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PO_1102434949255495136356714
11024349492554951363567147148692977819316332932021815595225636744644327383584393203934524033626151427234294675158608623164733410557414729770777285742123342
2025-04-17T18:16:17
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-45.954282
null
null
null
null
CO_1811235111676865018260670
1811235111676865018260670357009809381461539518688863862338788161532782716245204194386648742425008885367423534562764643397316442370117134161407986123837389
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_233" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/9129/MD_1101828722585799042549129.json
null
{"energy": -106.79480578611286, "id": "MD_1101828722585799042549129", "hash": "11018287225857990425491299653508769393421726242271787277844777061331104278163139579336124432744629235674823685101195775400262145345879492436117048002872461"}
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PO_1042879373889008660058770
10428793738890086600587705698643719139370393492632564061786827021570994105881422346905618528585561890501767041660433115561424120687685539417821367379938220
2025-04-16T16:07:26
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-75.120769
null
null
null
null
CO_1094209064005138740618862
10942090640051387406188621512540913899670654914429544812235976696854804002842361998240235512363844437070622085591838482100362974457751439827762597895948002
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_151" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/1373/MD_6800368207370852592711373.json
null
{"energy": -106.79480578611286, "id": "MD_6800368207370852592711373", "hash": "6800368207370852592711373524098076968708666108562237661993705073146627689736838329941968917389118926172395444278390394360030154870525933913653721859931375"}
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PO_5538436224893139744797908
5538436224893139744797908684190605972659187084148558225094011941964603747722756442345272386310418693130020033157288472813485349129431087074342883396811114
2025-04-16T18:26:42
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-33.186273
null
null
null
null
CO_1336859668376921622109894
13368596683769216221098941073555621618534465521520063044152045169449193341771317643282388329576285628034714462970600712175256926954892054618073286403284701
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_141" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/2018/MD_1199269598048766176352018.json
null
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PO_1048422199497053997900230
10484221994970539979002305487012309000148502815228577416477350864107636367359044764345313552457185946829850166493858005378381661213127817830106782458135196
2025-04-16T16:50:51
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-58.177334
null
null
null
null
CO_4211732647979221117678411
4211732647979221117678411293146077010063498836286758946650644078609732472795786426760044132651182475017189735896484747756827079278250216250077994917593096
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_214" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8114/MD_9508734731452210076318114.json
null
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PO_1049306766875986081226795
1049306766875986081226795679531632024571188229968679118832551082900471352316610263505659326297823621793964434905252918875031433841427724336711075445620272
2025-04-16T17:29:28
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-60.076281
null
null
null
null
CO_1227441156448602922688992
12274411564486029226889922390465431479979808692724438166650073272264601333193409815606960261153389382064219983605381654537235636281342270599798600327933599
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_234" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5733/MD_9268582910867432492405733.json
null
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PO_1113314749885391270856683
11133147498853912708566834006695557982941786018511552447401379683501349126635332597978638564615690837821711775644081808557496084166757203837721632751890391
2025-04-16T20:04:36
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-19.301683
null
null
null
null
CO_5555002648905796651744209
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
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0
[ 0, 0, 0 ]
[ "AGRA_COOH_178" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/7208/MD_1034042354323003794427208.json
null
{"energy": -106.79480578611286, "id": "MD_1034042354323003794427208", "hash": "10340423543230037944272088482483677527907802512722493379750614009202959664304361666842999307443568496146299069016050731342334528276618918699315223318803225"}
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PO_1112421178821474003251657
11124211788214740032516575040949315262739104913975781698421492506355579066886941646237664780252075000358428600777729847144565059006309437332691757395655204
2025-04-16T18:30:46
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-61.396753
null
null
null
null
CO_5014994185450370905798928
501499418545037090579892811879743762746247100715868467902373031948891078278546214375102509164162071724332927935354093513890165599991327515981925236284172
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
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0
[ 0, 0, 0 ]
[ "AGRA_COOH_237" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5217/MD_1311457233331490615865217.json
null
{"energy": -106.79480578611286, "id": "MD_1311457233331490615865217", "hash": "13114572333314906158652178437972718339400380839456947261349482265879333006577246644049664945256212126476103487088656037500876669659041539584057229907220809"}
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PO_5680756354029794347744170
5680756354029794347744170216500766536960619020120148390338540047877910324595328988532583393233204079926963937212317714689788415390749369322498582238862889
2025-04-16T20:57:06
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-44.390665
null
null
null
null
CO_9171915784997287055488873
9171915784997287055488873951225704918153540742018756932027891934482655181238514381917584381613433362554433801425703934251959429956509572128172822726493362
4451117922028122870608242763801218049844815526752862738752417360413774225936633933276015153863675931510591742567198245102655810899261495011801764046988916
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
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0
[ 0, 0, 0 ]
[ "AGRA_COOH_108" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/7082/MD_1357601398576689998207082.json
null
{"energy": -106.79480578611286, "id": "MD_1357601398576689998207082", "hash": "1357601398576689998207082295938899494051417068498179584822868402519455761177094711760275379313761141299774469280033093403418749664940172110382158430916356"}
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PO_5660063670281977604040640
5660063670281977604040640001579034182198619242355961664722228152948698239688232349609125185518953577207119376080280954481601330820700021664501704056824563
2025-04-17T18:16:17
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-20.311691
null
null
null
null
CO_3756955292416300647459880
3756955292416300647459880400995891782171265710204767768460207111921454278082859871891055449503735491517953169340167700088196903628290117710785098287243474
5372511831523757947692527743752058892218290377440884127446754026731387889473770837961067348724837520089218774438991873346946205727056631449824640807867873
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_52" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/0898/MD_8095569086068060273900898.json
null
{"energy": -106.79480578611286, "id": "MD_8095569086068060273900898", "hash": "8095569086068060273900898469354717029850608022291290799931183380785362281231857243932813585076575397458493830525598527449079589982581197232231021467526347"}
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PO_1120875373065248996211669
11208753730652489962116699562498978766369501696862923402433840186460327880932706160094227745890511224720510512113658661777773024041375319775139307247416356
2025-04-16T16:03:23
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-56.563141
null
null
null
null
CO_1355306032765202412743038
1355306032765202412743038226922187166323200372554721084274852784034030218017609444266119204869331045895313973382521005454015662299349089425673611044993180
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_253" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/7058/MD_3945079692919887590297058.json
null
{"energy": -106.79480578611286, "id": "MD_3945079692919887590297058", "hash": "3945079692919887590297058596302800245309768196396842342363739154014272737094446747217936993727694157067828355453053571648651929929606688931998857011560349"}
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PO_5766428392498733517756790
5766428392498733517756790904520657021472154375830551718683916527165494775009696993357864940948755145496022765620799839323719910118757086898374494333685849
2025-04-16T18:13:42
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-45.755496
null
null
null
null
CO_1068569526707809769409803
10685695267078097694098037547216625968506001204188663450266424902487714886222739466666370165269483997244531793301269221835365358469548238759807160471125653
8402903561116082791329302778064507665156518266372563293804768655613367871044650988061165872782079837846769942602892053178222434866476899865946596656161449
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_112" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8188/MD_3911173764269939944778188.json
null
{"energy": -106.79480578611286, "id": "MD_3911173764269939944778188", "hash": "3911173764269939944778188323157862501994395890692020641317353170855189241542561642856989071060590254838661961122990875522767714907199553365194739625391785"}
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PO_1123652414000052011358156
11236524140000520113581564092697901956995375103931891804046403561914056563810291683667634725809441694441981266697781699988750099731613611192909079006387739
2025-04-16T15:45:10
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-45.410836
null
null
null
null
CO_1058908399511713391405844
10589083995117133914058444363267460986429515598149039801804572906178912581713359441530339125565347532322319310839224822314524243625473162256675481711631362
6281393950397533660182736448442561798316845558346324667943389849617769513645221237507627799739845304536367512671572081233231257260361532581224941892898701
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_84" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/2952/MD_4327440976372192998002952.json
null
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PO_1127511084043543784671889
11275110840435437846718897865116962141095760406874617921230041634500905511960351745419459663702899686980956710035107147351173956406486356507916327453203756
2025-04-16T21:57:13
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-55.399858
null
null
null
null
CO_6563101380248122784694614
656310138024812278469461438829412447101422695826743758750970275443438347069117396760192909719314248862867283521448890852466467096575102277488393133760997
2141657433221572276048471003413893263673829981213105761919403585965250225911964614880843447937762568583033523884748890510051294291760551266265882582835248
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_267" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8900/MD_9888585588677330892058900.json
null
{"energy": -106.79480578611286, "id": "MD_9888585588677330892058900", "hash": "9888585588677330892058900079554563065419266646667169395419265099148373929196241091984741754343924669535410988751195494640034385008659273289708653840330439"}
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PO_1128070431529980591033770
11280704315299805910337705871353574127366948184234651853874051539685587630788968755903746162997699000185315542344888288874575522550510045175851424902627414
2025-04-16T18:46:02
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-62.817765
null
null
null
null
CO_4271324313347604287428352
427132431334760428742835240741075893701202397109879642690515961077569534110460348040571996442896331069590536030480264111702545235661269761257307556643533
7985938212474470943181070528095621404499445716881403271893236266114509349252587084146889238304686539088249728322663269611315604049247425368992392268305697
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_251" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/1959/MD_3056258237620536150501959.json
null
{"energy": -106.79480578611286, "id": "MD_3056258237620536150501959", "hash": "3056258237620536150501959554698720581929200377739160081531176176258939618009351744569876853417078781246104021334402617587735175322925157896961087978701505"}
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PO_5831031898078316212258927
5831031898078316212258927229551493260369001691382374178096027950799034530582753064289000700323095216613545079800234153592950778140050506676854798691522116
2025-04-16T18:52:56
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-17.769753
null
null
null
null
CO_1194679414315290109869035
11946794143152901098690352417615949854082040494791606259459849962387303581897966209685201038625431468435814293249187261635269216780349282088627803672044379
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_164" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/6328/MD_5738182697677925541116328.json
null
{"energy": -106.79480578611286, "id": "MD_5738182697677925541116328", "hash": "5738182697677925541116328880211442838171128437979952588154871986425651237350074976224540553801223639600763976141989179844450375922744296592584993520454278"}
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PO_5843470980192025934074398
5843470980192025934074398445092216801240314282183622785337414983758099333979443048574544661562386207632146366006307256937783840904821515711881771274010756
2025-04-16T15:09:28
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-54.600713
null
null
null
null
CO_3121389988421721252940332
3121389988421721252940332652368818417610580956970286951771068531570260766867801518166036782157924479502077561161567373002484417378829618371020769993103222
6914575458576695405608019341719137752458416136001814044793445775085794156693369227422106730847498843904938495364021531556986557068750839304015603259563416
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_3" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/4055/MD_6019324908145685310674055.json
null
{"energy": -106.79480578611286, "id": "MD_6019324908145685310674055", "hash": "6019324908145685310674055727532205091968293487298212288594224810531546890936498149409236546038243719816296103718007110508096492849030607312769616189101694"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_1131771291073718260990471
11317712910737182609904711783614714058244391900448443303413995970543250496044266044087865508372152231011000349670001522634258043364859500084733432510954907
2025-04-16T17:44:01
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-40.400348
null
null
null
null
CO_5869703105559484200415057
5869703105559484200415057068108193365167791618177334610834625802520039477382101750955340598430189452108397458271462591681092200753395595835228246374128112
2398957972828894905196513010527756778719758650120969570598147523884138521390068845867951232457644516641136864290020369318944747264345041166901587382688034
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.060791864600032094, 0.06593020590000388, 3.453913037000031 ], [ 2.6895258010000114, 0.03459742609997156, 3.3106092638999804 ], [ 10.027041899300043, 8.724457448100027, 3.3697788405999853 ], [ 3.7781205015000086, 2.399966197599983, 3.498008400399944 ]...
[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_157" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/9254/MD_7381582695473271210479254.json
null
{"energy": -106.79480578611286, "id": "MD_7381582695473271210479254", "hash": "7381582695473271210479254131386652445324530748936257132527172941113704175967622779777977169426679379686664911421461515694648975864572015241982390262662272"}
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PO_1136172808337548719439881
11361728083375487194398813851721730157580462140773716228779085392810274963670898454407751890589359340685694230297742481705891350797483252955396652198016097
2025-04-16T18:29:13
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-55.896478
null
null
null
null
CO_9279336455062955523222794
9279336455062955523222794283583234811322538585275981719928914953838645819143067595281836289879320424665416559599567871096132926894482997195983604877454671
3805244211593536044796622260194651292929582087438685090572073115223389671476260188717579569470287601915697405440711621378543676540417722194739791487880848
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.049810896700015435, 0.008289981100004963, 3.4559747897000417 ], [ 7.641048465100017, 8.691888482700008, 3.3185370469000297 ], [ 5.052100135099982, 0.02379712770002648, 3.3709739971000015 ], [ 3.8153068257000333, 2.344494644099996, 3.365387603800034 ]...
[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_181" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/6018/MD_9352643664587006795616018.json
null
{"energy": -106.79480578611286, "id": "MD_9352643664587006795616018", "hash": "9352643664587006795616018676275279266725148113249832781413094331626939224071805574594587630435392966302385800121987500737696314971771354879335493715158603"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_1137664468274514030115155
11376644682745140301151550537107490767875285449433957994085724675195533685640158972731243846237740608060119162815182349710518738555439044184905068726515505
2025-04-16T16:06:23
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-60.670883
null
null
null
null
CO_1234717612533432475944164
12347176125334324759441645635050250473134350430667971233551222068096191611589679745913159997226679508037009950509179930337003299019501520090294334937519802
7279027135058467206987694694184479055252019877734276260972656550783711796903881437376801016349999741128381045453534268706878576451927335434676200389254760
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_0" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8245/MD_4612230910164359981258245.json
null
{"energy": -106.79480578611286, "id": "MD_4612230910164359981258245", "hash": "4612230910164359981258245472857953253082314079312310975153740666389343891308000956910003432927689592383558130975716405972396469645903377745427609514305279"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_5959237783748091362780687
5959237783748091362780687783855150430527139931697069646342213372395043794543543952256656307423515505211581813638557782100810863863489950969167073627006164
2025-04-16T18:41:56
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-48.600106
null
null
null
null
CO_1241751262535206052696828
12417512625352060526968287949880752874882421548677360588902481428147253385091509524605681665637577978028405921858919659402729293337025003578349356159991809
2238915641835590318743720983927883283670287570139952182478806615284405209769388921020439743784307850345675595376152772039738654038831999577617597603345716
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.16620413639999226, 0.0192268979000123, 3.3693635591999844 ], [ 7.45009921870001, 8.571688148199973, 3.2707760847000418 ], [ 5.005569570399976, 0.007065394000003887, 3.39877087439996 ], [ 3.811198758700026, 2.1821886886000113, 3.4137475939000397 ], ...
[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_140" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8929/MD_1449400385999985190828929.json
null
{"energy": -106.79480578611286, "id": "MD_1449400385999985190828929", "hash": "1449400385999985190828929730094684076132630487941398115412506355580096613065224931483304270534459629523137773895475117724170937507621285933080607696776615"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_5956934133120569349733469
5956934133120569349733469580492954766689781398160991676853625167396664641234999507750151923949162163342228780072433559189757029305038929999545631978421597
2025-04-16T21:14:40
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-42.907307
null
null
null
null
CO_8662160575049338770581744
8662160575049338770581744351300298219722835438454249625824437683534333073001405087036678756145290703983155902506792569018005743624975220827418792849481131
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_142" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8643/MD_1144530080703586711448643.json
null
{"energy": -106.79480578611286, "id": "MD_1144530080703586711448643", "hash": "11445300807035867114486434303656319761956892540163768654844878268496466681077283815153399996011802956215854392123843970179169362197353629738946131603988784"}
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PO_1139889890003583108972561
11398898900035831089725611985981513612772233564798561876353168238408326406172333443275814711410892849579966612331294749224193784200992891442306468650334933
2025-04-17T17:35:57
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-48.131547
null
null
null
null
CO_9825341937774630384124799
9825341937774630384124799253883441932445639080721306624384622712917723458822382479385221617304786364720545957083306002582985030746411173811128491746203313
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_262" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/2943/MD_1413051294382533012722943.json
null
{"energy": -106.79480578611286, "id": "MD_1413051294382533012722943", "hash": "1413051294382533012722943242127402724423513074100101730963915681969045404127028345304406432691731494814721735016836620263968974075047578761738540506318286"}
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PO_5967032493844079675876279
5967032493844079675876279870280641155114844232895481893849640882224629437647521866317980773699927047507564318323334403752590609252187427177178848734566506
2025-04-16T20:24:25
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-41.237016
null
null
null
null
CO_1188467323528388903756647
11884673235283889037566478039140509688497200006555268443438431228410115854712677696701191995644275471447163918407512748890574472209700136447275897472548989
11144411270325432521428904990346283522299444815681503153863234574771125616959883056392345052273679089841452634616332392048495184662116224693418386880491274
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_168" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/3313/MD_1301757510337097786003313.json
null
{"energy": -106.79480578611286, "id": "MD_1301757510337097786003313", "hash": "13017575103370977860033130338158869951649591629079269034034037884020338106067374005454128561952456012623420837137626245937216609791078439315261121905816650"}
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PO_1142286130118747158791609
11422861301187471587916094856987695892338689491072893554968213783748881225354598149203869517926222957707255397717428070469337947808665690917081251071596161
2025-04-16T19:49:36
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-48.650352
null
null
null
null
CO_4845946550294840972638571
4845946550294840972638571326507415774037921532101161923019795227723400683016730850012792281841305587478553250644516482735792581888597034042346112645627559
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_70" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/2302/MD_7461234788368753299032302.json
null
{"energy": -106.79480578611286, "id": "MD_7461234788368753299032302", "hash": "7461234788368753299032302649427010341047940429071147428097632559265947566964381560425937506580529454403459577586942401395192204408712173363979060593424172"}
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PO_1143011458854671390726318
1143011458854671390726318928069962281110844396015794293668507607781761863636012140678104063513161427966339455102523786063289954244755216966795529883201881
2025-04-16T16:56:11
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-56.423235
null
null
null
null
CO_7460530042438853564290053
7460530042438853564290053693048291144848112699035798909866412943967921584054754408485617708183675099158527705993798038181945323988804003745321916626153290
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_217" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5658/MD_5583463287766163567915658.json
null
{"energy": -106.79480578611286, "id": "MD_5583463287766163567915658", "hash": "5583463287766163567915658713123154161614459193988626942167488562613670382913882808522366462595068268198006118846851214465313840245004756992154160925099355"}
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PO_6008824115699409487896770
6008824115699409487896770072251501290130212378292421587752977346640089360617249426143946794069772289299457859683278110539192846026796753674360252888832750
2025-04-16T16:10:07
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-32.02728
null
null
null
null
CO_6240180371843579243474362
6240180371843579243474362429898202077390213901188170141018923598647758358283079238340401309169760302776555680801047370761250177200508083234125433074895935
1282678850157375895370211880666286969475060941365928965326458275883229388239148157147811016326461905418978734478278280313323616474779751735461778394903635
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_197" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/0129/MD_5780010786002714425610129.json
null
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PO_5935557090911267608302103
5935557090911267608302103777857040378335345833293492181200405304849221547585995348510374372927585667921044907381345334224463464336303024902313301228768733
2025-04-16T21:09:01
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-48.404058
null
null
null
null
CO_1160916596909686273356459
11609165969096862733564595807563976871697068109336886428006162426352875876512157904991766132866055626705220680639112519436803423898492262436790391343660018
5751014272337909231137827787912144988484149920717840147325221505232934813613159981433277541236198458365262282256686993136464485568969947152186050058202419
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_205" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/9613/MD_1024021535749297660619613.json
null
{"energy": -106.79480578611286, "id": "MD_1024021535749297660619613", "hash": "10240215357492976606196139072367476373775227797065379624205767535410245257771642385252679190868747913548043366620765899679246088534691092134125537925554340"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_5943690899666295116437412
5943690899666295116437412550571892988922134068979127436421559422461694698892099734695058076301530808517838352848951704817232370053601088847538772974062686
2025-04-16T21:09:01
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-63.316997
null
null
null
null
CO_6271590082087449405898877
6271590082087449405898877663472376144726383675737640091654810934160680459264879606674119155852005535231746149835689553199007728787323711098294020325187394
8325009198041472885212740481941114763156533268076909035389362917156610900770106475885785396508055846361882020399612816547261154611333805666611458043320606
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_129" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8385/MD_5196892300744904946148385.json
null
{"energy": -106.79480578611286, "id": "MD_5196892300744904946148385", "hash": "5196892300744904946148385475376123117697234442433847913945333357992583668554440153075792199081425507473210482471743827972438911687607497685867270819417504"}
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PO_1150324872829453729330241
11503248728294537293302416799959021133418527075422684688156565027415600211242011804575266285355421138695589449768715832628593578438536142905786601540261441
2025-04-16T15:44:29
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-40.446119
null
null
null
null
CO_3380186989187639968804058
3380186989187639968804058047355043857344613759016451594242162281337258513999239251512279648563725315803710471852084283872659970626093529627807543282319496
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_176" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/1210/MD_3152347205673188507981210.json
null
{"energy": -106.79480578611286, "id": "MD_3152347205673188507981210", "hash": "3152347205673188507981210286138330442165805723160059020903876062792354815693745125213380210069238741794874459313738153323274383952085501397824256395518192"}
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PO_1152699986757918044407362
11526999867579180444073623218618185971899412816165968694133209953816493257563433410276692169582940316931497530058328921329914682910441735970795591491498703
2025-04-17T18:48:22
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-64.220305
null
null
null
null
CO_6278411308113631002237953
6278411308113631002237953657646416287065971944061070344457136131276468639543692416963604117715677103817467980193943859044211636494299268346455941898375161
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.060791864600032094, 0.06593020590000388, 3.453913037000031 ], [ 2.6895258010000114, 0.03459742609997156, 3.3106092638999804 ], [ 10.027041899300043, 8.724457448100027, 3.3697788405999853 ], [ 3.7781205015000086, 2.399966197599983, 3.498008400399944 ]...
[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_165" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5626/MD_5226939267974130028775626.json
null
{"energy": -106.79480578611286, "id": "MD_5226939267974130028775626", "hash": "5226939267974130028775626663941129581458307618096774380188584742593329550331886892224056751943020949832359839371743949329224895277201282231508302725742492"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_6062076494839432847624747
606207649483943284762474796013604042289030179290534906163437711848352161289188246975680778208820894614863943432162083944527216845937585826719623141109527
2025-04-16T17:36:02
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-57.167097
null
null
null
null
CO_8772316322654145429822790
8772316322654145429822790993422147938007280820960964536834364694280821716116957384286251799025735669838032254739297369120123540065795345415046002260469658
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 5.088525474499961, 8.723013508499992, 3.4415870918999416 ], [ 7.64885396149999, 8.690069431500014, 3.3571315369000345 ], [ 10.100467777700034, 8.729222737600017, 3.396638318799961 ], [ 3.803018738999968, 2.3009361737999927, 3.3666245789000158 ], [ ...
[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_277" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/3565/MD_5669016565716421735153565.json
null
{"energy": -106.79480578611286, "id": "MD_5669016565716421735153565", "hash": "5669016565716421735153565999779210181173746082612804929360687323413739900097015016724901799780011568577652640263548037446730228221817009275547566438023911"}
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PO_1155875476372502945814061
11558754763725029458140610158164465324593539998756430709609452978850612855620533370343131359348991739748872400271757711695151889409532807946622167897090104
2025-04-16T20:03:29
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
3.280525
null
null
null
null
CO_1158215164476996861579287
1158215164476996861579287745791181300318803547491235676926466539184052204648343862377689929841915475039663278702322155911886252251845080663502951750670521
8562272004968139755222393380308890214934393443578722942473487122535426060673741982553219841301599385719257852672045141066694857516825036989480867681639691
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.049810896700015435, 0.008289981100004963, 3.4559747897000417 ], [ 7.641048465100017, 8.691888482700008, 3.3185370469000297 ], [ 5.052100135099982, 0.02379712770002648, 3.3709739971000015 ], [ 3.8153068257000333, 2.344494644099996, 3.365387603800034 ]...
[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_204" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/3195/MD_4084063207167457010903195.json
null
{"energy": -106.79480578611286, "id": "MD_4084063207167457010903195", "hash": "4084063207167457010903195358895333899405031381828231213059657058873141008375030912732936071093544268160324062498974651274931229627611068352325134292082360"}
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PO_6135334132096493163176988
6135334132096493163176988654916446889182722338182234076018491581704512246860484373792155409906441928632710934040284802554313234814146938110416953432862519
2025-04-16T16:08:14
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-7.111518
null
null
null
null
CO_5851588771875759017099061
5851588771875759017099061899991208879991014475502916354836443508901714410400341984479042578936209028573862448857742535360650262348452804560468873422387496
9070505641105446113523622102025690473249537900891472013947426779112284921512913076725988104095612221916623130841528851505212422028619724340777101160842522
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.07549443809999447, 0.008487434999977818, 3.394990767299979 ], [ 7.684692868300015, 8.707004032699986, 3.3053322475999507 ], [ 10.114397121599977, 8.728835128500004, 3.3938347909999544 ], [ 3.8554309235999944, 2.3334551874000193, 3.39165066330006 ], ...
[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_53" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/7530/MD_3317474701074648381977530.json
null
{"energy": -106.79480578611286, "id": "MD_3317474701074648381977530", "hash": "3317474701074648381977530236404206691568273834615677565066345677885441055584167947728669343058213261054310210365159627170487061210745671688425063976396961"}
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PO_6117285881947936691502902
6117285881947936691502902938267557733965798753847728438572915952242348508965494017903219238339279961746680773984313911348498603374408324358307010707890675
2025-04-16T21:38:17
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-35.158671
null
null
null
null
CO_4238837076564878152878039
4238837076564878152878039429733924644902666312415019961727483696542749089979422304910411393035649163946870427713370966582699569404170095255566999941496944
10942480987294753169352672183527617343907704527038749072675144775975353888700545006732978328262712835974758994435126067764907889655634463899073027684762206
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_226" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/8309/MD_3287996336966443720008309.json
null
{"energy": -106.79480578611286, "id": "MD_3287996336966443720008309", "hash": "3287996336966443720008309673929067004562180443279719668477937570948668507902852345573491271771593798644215849604214456035129042182990678599328528895277704"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_6150705046276481412898315
6150705046276481412898315310131787440109566251373571049138438628312605385761294400465839922522506780785438470270774857470222129053609786494971528903148749
2025-04-16T16:57:08
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-42.531681
null
null
null
null
CO_1053138011397908854999978
10531380113979088549999780781217138938212741802684289389709835296828196649963834994150692564693318674543765310608328992258351227530497983478144477842780224
13062996228404819208988948562566580309636778938721805129875275996488349207478520201968414430023316631965039186013398526374431406845543906447643495517755317
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.16620413639999226, 0.0192268979000123, 3.3693635591999844 ], [ 7.45009921870001, 8.571688148199973, 3.2707760847000418 ], [ 5.005569570399976, 0.007065394000003887, 3.39877087439996 ], [ 3.811198758700026, 2.1821886886000113, 3.4137475939000397 ], ...
[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_111" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5375/MD_8568058777627165476825375.json
null
{"energy": -106.79480578611286, "id": "MD_8568058777627165476825375", "hash": "8568058777627165476825375406753528456692572840706218531391627460092930452798334144419763963753965801807219538064671660766626179842712336241287918320568059"}
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PO_6177460847265953213685660
6177460847265953213685660003959938351086019433506598106221641039683464325290173433806087374891586605183470269945228432671153914348031834332446304376222722
2025-04-16T21:21:36
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-40.252696
null
null
null
null
CO_1251180005211230487589822
12511800052112304875898222342599034107617448895900361710594368746385986075256325238604763914204750383610819473040332468350826228229384113679967504632178309
4685449642046438282543962366484271083622921127154662164685657291691116784378278072072592695636520037477426993933381196087137489923446010005883732828152025
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_16" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/6700/MD_5197347700056340761216700.json
null
{"energy": -106.79480578611286, "id": "MD_5197347700056340761216700", "hash": "5197347700056340761216700981363650770275764803481012325108814770566916194996708214679445036497839368668831699441471510210966948329994422181955020432022332"}
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PO_1162300665188229396161446
11623006651882293961614461006005913840160437922433054794243923590867301443518940661540426286694674272800222651482998790689551741765008232833436745215654303
2025-04-16T16:45:47
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-40.592531
null
null
null
null
CO_1165444932315476457616182
11654449323154764576161825572523427475075143802417158009629406023265478156747608666813195869852798928682710660002767961520856824104261799517579899046346924
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_219" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/4705/MD_7865943423901678526014705.json
null
{"energy": -106.79480578611286, "id": "MD_7865943423901678526014705", "hash": "7865943423901678526014705212219972121242788568965367251349372296111487897601525580247503765813047630224894131584888519701655702570082860623324132985808684"}
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PO_1164805897847274451409386
11648058978472744514093866104939373851448271516280715493811035255319565459286604962185628924059066996928681353472301091618436589053214888784447663009140321
2025-04-16T17:20:23
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-46.370993
null
null
null
null
CO_7346765353819514246007656
7346765353819514246007656950079366632575835121641389118549636564366711492160762693573015259218399416477268960738617572678526503423945194217899212376484423
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_154" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5997/MD_7937578247196175323025997.json
null
{"energy": -106.79480578611286, "id": "MD_7937578247196175323025997", "hash": "7937578247196175323025997949871067332519215973407830214181150054309262487840315318894700177721910840969155944865297976713209152987350303712567885188809184"}
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PO_6192436718209317369108309
6192436718209317369108309578799819499002282151939890803363891115982686438793852138771888699348197034764416107103335036242841807294530431814265425356516885
2025-04-16T21:29:37
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-60.180037
null
null
null
null
CO_1340441428120892351432232
13404414281208923514322320659171410114705808056557630820492033323610054279052672889691077955765017750395204772819765936585443149280832116446677065513913157
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_230" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5625/MD_4156397136996195550995625.json
null
{"energy": -106.79480578611286, "id": "MD_4156397136996195550995625", "hash": "4156397136996195550995625528240789998876436430597216192595689342847398376883336918149952720128184548758333456787369552819673543162573439838425549378443109"}
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PO_6187595722954840556305814
6187595722954840556305814473276732736545538017379381933843397992812627639149986988191227679378190419096549384032724255664003784111969802428991368563949695
2025-04-16T21:22:14
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-43.288246
null
null
null
null
CO_7704939807178078500946911
7704939807178078500946911689684232995640513321472935931002215179460338247593192093666099588694074335346204593030072082019995641342232028469235536588130394
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[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_190" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5179/MD_3681291540448084108985179.json
null
{"energy": -106.79480578611286, "id": "MD_3681291540448084108985179", "hash": "3681291540448084108985179668477358594546488093770478081181121346248039562983448701832745670395870805049264584065865294242974336470861445021986691591809467"}
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PO_6236224741787396819970413
6236224741787396819970413779592638545932223298096807057910469887010361231487551279585090613135844718423434284657004279299120838264060995886564373652141131
2025-04-16T16:51:35
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-35.36575
null
null
null
null
CO_1338446028419321084132530
13384460284193210841325304866206241653190542692550539543029726985672395083969110880162444245975331142031047586348186298671385443746774191041347015001698476
11914590810487701321310310800957540662036603158711820776745713809301675001145306116960475375084227095625285395968550461222350029709356567817069982761602663
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_87" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/6914/MD_1365764055867098009686914.json
null
{"energy": -106.79480578611286, "id": "MD_1365764055867098009686914", "hash": "1365764055867098009686914292374520518284913147572645895588895811376309277644151249677069014043415302104138025406428316858057885859920878079707632435004973"}
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PO_1171222337130099957996989
11712223371300999579969890541449740944099905634866517276643895201089504001201808924950972736432027627198752593026307460541079656324312142361538650593541383
2025-04-16T20:58:52
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-43.517418
null
null
null
null
CO_3575247576746754187981943
3575247576746754187981943756476300971558621433655889438650783776824910433774390629349392643872317913431092359419510602273355705460435020543085613962796632
5964488985530573100087140065874281350777365833581341787790382518929110299012091670509072003386159476253752288378068063667110126701218546710640401655257743
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_149" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5798/MD_5914884418934411948535798.json
null
{"energy": -106.79480578611286, "id": "MD_5914884418934411948535798", "hash": "5914884418934411948535798827162285040342183176538868068339084167530953625492758394727738918422297794248867135913628843538386453147841032255447862732520225"}
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PO_1175858258588038065505313
11758582585880380655053131418722558293908850841798919511512322363261290232997856685453448896993252323901656365621916699108607560595535092371815996945537497
2025-04-16T16:42:03
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-62.429899
null
null
null
null
CO_1227784016442165750225857
12277840164421657502258572087533771843033334097165400942420956557493824862864750476624417035955970660128769828787691973973040193305641078605720299634412818
2636846385571092472256094867021589412759910706380257787608715970260418424349448814420597574553486405403491205407801039646226978852417977228158284442567069
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_22" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/9077/MD_4388350824776089782539077.json
null
{"energy": -106.79480578611286, "id": "MD_4388350824776089782539077", "hash": "4388350824776089782539077629874604181282073880058719445761374758158903573635467481283803331221242785330935978406868268864177432383931285648959450274500314"}
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PO_1176457989181398758522759
11764579891813987585227593803293798851837826046678560980385620457032188646771119712906938076703654285449165135868337003985100776957807797199725163632294990
2025-04-16T17:31:41
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-31.425382
null
null
null
null
CO_4398092703919814734130137
4398092703919814734130137501282619918938209125216439639939410673019650666900379715998748726894877221084830131282671018413941413855625762036854883378593561
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[ true, true, true ]
CHCo15Cu12Fe13Mo12Ni12O2
CCo15Cu12Fe13HMo12Ni12O2
A15B13C12D12E12F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.22058823529411764, 0.17647058823529413, 0.19117647058823528, 0.014705882352941176, 0.17647058823529413, 0.17647058823529413, 0.029411764705882353 ]
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68
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0
[ 0, 0, 0 ]
[ "AGRA_COOH_88" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5750/MD_6580601192733907024705750.json
null
{"energy": -106.79480578611286, "id": "MD_6580601192733907024705750", "hash": "6580601192733907024705750954271702789546661215792949610058201536835184640888084649676807282318365876548469199288769882577861508717195113919734567973969112"}
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PO_1177461464036901132643568
11774614640369011326435685003977067160664947196423642865945338366587576458277143092091767698603836617424664270557136801333192014572523136466609161894865130
2025-04-16T16:54:17
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-56.828923
null
null
null
null
CO_2860367089106559006557106
2860367089106559006557106373574245909135578185636790145652191445042310167040942410669056428853520250355334832875835805704669558354585823158767991372296474
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[ [ 5.088525474499961, 8.723013508499992, 3.4415870918999416 ], [ 7.64885396149999, 8.690069431500014, 3.3571315369000345 ], [ 10.100467777700034, 8.729222737600017, 3.396638318799961 ], [ 3.803018738999968, 2.3009361737999927, 3.3666245789000158 ], [ ...
[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_266" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/4914/MD_8301890429984523395214914.json
null
{"energy": -106.79480578611286, "id": "MD_8301890429984523395214914", "hash": "8301890429984523395214914217085817459642772973954799803201148158541891699346036126803743939900683282371563779450437216464769612142052506043512891622993271"}
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PO_6331780183885643997184107
6331780183885643997184107702150653983726875217673807294495474172196552156095533435742076891113876602449192700633944113428517107500337546512653848457641774
2025-04-16T17:12:12
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-23.719482
null
null
null
null
CO_5241109201652359511292417
5241109201652359511292417082660312614872642757953326871685975716396923119569305670023088977975452717973395457089715130386777245427167635672378250393686102
9571219348644671740026661275958703627342522581001186075379608138762886600063347299369637877372219253697302336907981274102024662234644758960900914062615423
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo13Cu13Fe14Mo13Ni11O2
CCo13Cu13Fe14HMo13Ni11O2
A14B13C13D13E11F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.19117647058823528, 0.19117647058823528, 0.20588235294117646, 0.014705882352941176, 0.19117647058823528, 0.16176470588235295, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_30" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/5366/MD_1186070996307829329945366.json
null
{"energy": -106.79480578611286, "id": "MD_1186070996307829329945366", "hash": "11860709963078293299453662404342576413438409028969640285864741732338777305665162080065223816050988829328493807749237898149195439213000435503766381779310387"}
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PO_1188763600264502885763695
11887636002645028857636952153891300617490892671934772990143024356144232541107692037670490692270915335026504386869585667915031958313402928702294298148057976
2025-04-16T21:17:22
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-63.921834
null
null
null
null
CO_6604460700048354665877111
6604460700048354665877111407555191599473880030273076640928257439513643570946159012882636689846436989210742692453135977726658068439611146467525026825035923
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[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 0.060791864600032094, 0.06593020590000388, 3.453913037000031 ], [ 2.6895258010000114, 0.03459742609997156, 3.3106092638999804 ], [ 10.027041899300043, 8.724457448100027, 3.3697788405999853 ], [ 3.7781205015000086, 2.399966197599983, 3.498008400399944 ]...
[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_150" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/4988/MD_8684682393802537677454988.json
null
{"energy": -106.79480578611286, "id": "MD_8684682393802537677454988", "hash": "8684682393802537677454988979106108656731971857264527019645595272874221797518084567000775558975406797077241888462951437972330940751813037487042571807887879"}
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PO_6518622717405100942881385
6518622717405100942881385446052870026392418058453216406148042351335786669064136188571260944978036340061186590212553612598776440593281124198709107300975146
2025-04-16T21:13:01
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-56.765089
null
null
null
null
CO_2306031424821748209495358
2306031424821748209495358961287214978244788606464869575989230610824548220104964816929281198855758018795491175448502362054290735711538763798186011613308731
9617529551403427804718279130652244067803720879395487377153156555644243511448785582115339050070118639947806216020127207793804710167004002921404472440513728
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
[ [ 5.088525474499961, 8.723013508499992, 3.4415870918999416 ], [ 7.64885396149999, 8.690069431500014, 3.3571315369000345 ], [ 10.100467777700034, 8.729222737600017, 3.396638318799961 ], [ 3.803018738999968, 2.3009361737999927, 3.3666245789000158 ], [ ...
[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_254" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/9248/MD_9295322002309818085459248.json
null
{"energy": -106.79480578611286, "id": "MD_9295322002309818085459248", "hash": "9295322002309818085459248997072563364114285182780758433280032079723899875532569675254326078441606699688514088206896613559678420144779800994956708645465067"}
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PO_1200333542107630368666977
12003335421076303686669770099012472355168997315170532357783060899582018765469934560264214071974515408967021142886105124113984456644406527325342261092496170
2025-04-16T19:03:17
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-40.1672
null
null
null
null
CO_9583493267015996905845419
9583493267015996905845419411239198074458589936687952911717136037802138486225932877880801579860301780260067538855917206871525739991890299222690014872472962
5102083306539616014972031100159453255396084286853376371535940608843332267121947564624955936951947226271869478423803117165423004874431703568298390681453488
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_200" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/1162/MD_1554399852400743182071162.json
null
{"energy": -106.79480578611286, "id": "MD_1554399852400743182071162", "hash": "1554399852400743182071162359826595763640718071523658293171777818832070235117012169336644533137045816582451171719371947104389548538590752420723291642686120"}
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221...
PO_1202197773309585671940233
12021977733095856719402338251539839820809449425419257785650076258574712237141570796302501499524127948831345170560443268851947594830364517292212190874739503
2025-04-16T18:43:13
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-55.149926
null
null
null
null
CO_1059578699039237741119974
10595786990392377411199741758471915911668522812010519657487236809179892776246133310230963656866477981128400450003627553618227071772213604980955071196798702
10831105797897682175476880815224046486707885662639155617498868165340859087834883658267303369795389069729993103672043052786053997465823170098539592197820234
[ [ 10.0823001862, 0, 0 ], [ 5.0411500931, 8.7315280898, 0 ], [ 0, 0, 20.0354003906 ] ]
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[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_207" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/6354/MD_1980742220743008055766354.json
null
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PO_6559959922006043792327035
6559959922006043792327035789058032090667540883288468852221676937508172853847372479812061274215643814469598740819512823236273882560234128145148811155844772
2025-04-16T20:10:30
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-11.901237
null
null
null
null
CO_1271803890389766288505963
12718038903897662885059632005801869787764716759090070287511345253998459043804498746895482947020831337747531035347012035723883265114529394845405633778224095
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[ true, true, true ]
CHCo14Cu14Fe16Mo14Ni6O2
CCo14Cu14Fe16HMo14Ni6O2
A16B14C14D14E6F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.20588235294117646, 0.20588235294117646, 0.23529411764705882, 0.014705882352941176, 0.20588235294117646, 0.08823529411764706, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_146" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/3087/MD_5114681268849900695933087.json
null
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PO_6602846291368853091348240
660284629136885309134824074004325732202007457028876211565416119443015755795796002200217063981781204560776185389336383941883780806773523295934524699286941
2025-04-16T18:07:29
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-74.734384
null
null
null
null
CO_7239189751244042817964074
7239189751244042817964074376210706784285815770538782145472112088303170980629548131672460623636456246814160737638867542084635437937402188320787616958348212
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[ true, true, true ]
CHCo17Cu8Fe13Mo16Ni10O2
CCo17Cu8Fe13HMo16Ni10O2
A17B16C13D10E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.25, 0.11764705882352941, 0.19117647058823528, 0.014705882352941176, 0.23529411764705882, 0.14705882352941177, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_211" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/0271/MD_7486387998355574635780271.json
null
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PO_6607654736866709165571398
6607654736866709165571398113896912918958332973072775181475474492787117029020603890211094744882115417965332939628244475965783396656087631581326937641027474
2025-04-16T16:44:56
DS_bggn2p6qw8zv_0
1
VASP
DFT-PBE
null
[]
[]
null
null
null
null
-57.040281
null
null
null
null
CO_1762455310844300718000281
1762455310844300718000281426370843984431356549119049303978603463855233396818439712236874245328739880555903257458412585921391993026734233828245343995246014
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[ true, true, true ]
CHCo11Cu8Fe17Mo13Ni15O2
CCo11Cu8Fe17HMo13Ni15O2
A17B15C13D11E8F2GH
[ "C", "Co", "Cu", "Fe", "H", "Mo", "Ni", "O" ]
[ 0.014705882352941176, 0.16176470588235295, 0.11764705882352941, 0.25, 0.014705882352941176, 0.19117647058823528, 0.22058823529411764, 0.029411764705882353 ]
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68
8
0
[ 0, 0, 0 ]
[ "AGRA_COOH_245" ]
null
data/MD/0149/MD_9329459960225223167010149.json
data/MD/9675/MD_5938616788422037487689675.json
null
{"energy": -106.79480578611286, "id": "MD_5938616788422037487689675", "hash": "5938616788422037487689675304521957840384409444585640670325657342214277455282171635658468397156266053499839708140888867530291833483359626803172870079602052"}
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