JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format
•
33 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4913504426919139260490739
|
4913504426919139260490739181799871950088530818729810964357573569698792593283517817203109123343998530956763462549537431282635164335359543317853541843513944
| 2025-04-16T15:43:53
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -91.808788
|
[] |
[] | null | null | null | null | 9.755322
| null | null | null | null |
CO_1293596443292571184929214
|
12935964432925711849292141185524978675198282695897896446969435033407457616042807486301016091266502833080707895402609783037742531113307127088502456409201787
|
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|
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[
1.4347189223461032,
1.0966992837439815,
15.637446651503904
]
] |
[
true,
true,
true
] |
Ir3OPd6Pt3Rh2Ru2
|
Ir3OPd6Pt3Rh2Ru2
|
A6B3C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.35294117647058826,
0.17647058823529413,
0.11764705882352941,
0.11764705882352941
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[
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77,
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77,
46,
78,
77,
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46,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_560"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7648/MD_5276088505353787858867648.json
| null |
{"id": "MD_5276088505353787858867648", "hash": "527608850535378785886764886129323318398540702415929096533997664196545436691891294603078892381715163572146846255413378984935519614303975298436029754501535"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1002056484397903110994676
|
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| 2025-04-16T17:56:50
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -99.029499
|
[] |
[] | null | null | null | null | 12.31369
| null | null | null | null |
CO_2055837181637441440218921
|
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|
554357203881385911031261372060993828850453163048829380789389355457284254156679372330103237236018826702241910889524379342060916582658805897104165477354144
|
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],
[
1.3991905837609162,
0.8669764571829188,
15.4846107281343
]
] |
[
true,
true,
true
] |
Ir2OPd4Pt3Rh3Ru4
|
Ir2OPd4Pt3Rh3Ru4
|
A4B4C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413,
0.17647058823529413,
0.23529411764705882
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[
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78,
78,
46,
46,
44,
45,
45,
45,
77,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_223"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0080/MD_1201179045034813424810080.json
| null |
{"id": "MD_1201179045034813424810080", "hash": "1201179045034813424810080258523998603555695844331544411984932870096442514495753091614132683147314198153784908679007643670839496916573353403626773253623142"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1002420952157905546852373
|
10024209521579055468523738769335329371179699777769901907344941733583104428530438616654857649035824331271254934901429451844081689272592563144972755858863930
| 2025-04-16T18:55:36
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -116.732615
|
[] |
[] | null | null | null | null | 16.421177
| null | null | null | null |
CO_6603848660951744933037007
|
6603848660951744933037007652415816085638060862087368657487601137666139369666210456232656971476265869969095166178807098217031268929197021981369742372013061
|
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|
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[
1.2121133650023386,
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] |
[
true,
true,
true
] |
Ir7OPd2PtRh3Ru3
|
Ir7OPd2PtRh3Ru3
|
A7B3C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.4117647058823529,
0.058823529411764705,
0.11764705882352941,
0.058823529411764705,
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77,
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8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_849"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1668/MD_5689049363663755959781668.json
| null |
{"id": "MD_5689049363663755959781668", "hash": "5689049363663755959781668010519663435771576558022121512292673852276100057941005697420071174298229375772516899656113175449688775967930500799184480304103496"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4924423185191072061370829
|
4924423185191072061370829511961629901387506423172398583516921508340697199642311257094966041695007138297883631313550616823687875437498925909134547311552167
| 2025-04-16T21:29:37
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -113.75393
|
[] |
[] | null | null | null | null | 14.244385
| null | null | null | null |
CO_9478184848211111236374516
|
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|
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|
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15.512663972506292
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] |
[
true,
true,
true
] |
Ir7OPd2Pt2Rh3Ru2
|
Ir7OPd2Pt2Rh3Ru2
|
A7B3C2D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.4117647058823529,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.17647058823529413,
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[
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78,
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77,
77,
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46,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_461"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2777/MD_8457237566806283879422777.json
| null |
{"id": "MD_8457237566806283879422777", "hash": "8457237566806283879422777199450595752966084030359963201278266828048913616918360870438575065888380856705943585612600995060249439984699301677565095176253726"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4929707423843275542598645
|
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| 2025-04-16T16:24:36
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -96.329326
|
[] |
[] | null | null | null | null | 23.93606
| null | null | null | null |
CO_6552124008594895368649507
|
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|
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|
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] |
[
true,
true,
true
] |
Ir3OPd4Pt6RhRu2
|
Ir3OPd4Pt6RhRu2
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.23529411764705882,
0.35294117647058826,
0.058823529411764705,
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77,
44,
46,
78,
77,
44,
78,
78,
78,
78,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_573"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6324/MD_9347152430501033661746324.json
| null |
{"id": "MD_9347152430501033661746324", "hash": "9347152430501033661746324200548909129687165703027161900613465129016064541136620623716750966828440477493965229993208764403236522222117034640651636740691865"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
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PO_1004237184813715610733562
|
10042371848137156107335621198968653707944348528925818912875047765871077225415152216917181128805581809846913186300619994856224086166329125169747015928089188
| 2025-04-16T21:14:40
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -109.073968
|
[] |
[] | null | null | null | null | 2.911143
| null | null | null | null |
CO_2900232303387476035643293
|
2900232303387476035643293357397526042242949710891245484953988234665145224981302262499940701741166190005471398175893048709878458823162156410254836917246872
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0.6515970224377812,
15.471481512874762
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] |
[
true,
true,
true
] |
Ir2OPd2Pt2Rh5Ru5
|
Ir2OPd2Pt2Rh5Ru5
|
A5B5C2D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.29411764705882354,
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78,
44,
45,
45,
45,
46,
45,
46,
77,
44,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_414"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5696/MD_7667113773217791317715696.json
| null |
{"id": "MD_7667113773217791317715696", "hash": "7667113773217791317715696969452897130552569645306365570254307051141868736922326890557369015658115929580670970942907762673034862574288908781066998494045905"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4969210761810624097637855
|
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| 2025-04-16T21:14:40
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.848513
|
[] |
[] | null | null | null | null | 16.281653
| null | null | null | null |
CO_1100714649360106947325552
|
11007146493601069473255529112456943588291814730958297208198972697825324658354648647342437484306122647965381384676289139259873614368795523677217505490262032
|
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[
1.52634449877445,
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15.607712612573392
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[
true,
true,
true
] |
Ir5OPd4Pt3Rh2Ru2
|
Ir5OPd4Pt3Rh2Ru2
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413,
0.11764705882352941,
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45,
46,
78,
77,
46,
44,
45,
46,
46,
77,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_834"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9679/MD_9367511185798843435369679.json
| null |
{"id": "MD_9367511185798843435369679", "hash": "9367511185798843435369679587223481047072292784024992558378962756459736151453087142385331173033204686926257702769843289869280493005700923173175029365070234"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4959147977895861678876545
|
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| 2025-04-16T18:11:21
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -102.632047
|
[] |
[] | null | null | null | null | 20.946888
| null | null | null | null |
CO_2010643025438321746944032
|
2010643025438321746944032209862528991052007205250427044578273797370285092673530111640207816793828120329219266671984971129283495823920770019211184123918145
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[
1.243277421117168,
0.7033755305445366,
15.530570163393499
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] |
[
true,
true,
true
] |
Ir4OPd4PtRh4Ru3
|
Ir4OPd4PtRh4Ru3
|
A4B4C4D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.23529411764705882,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413
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[
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77,
45,
46,
45,
46,
77,
77,
45,
45,
46,
46,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_429"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2170/MD_1280616268977404975922170.json
| null |
{"id": "MD_1280616268977404975922170", "hash": "12806162689774049759221705916353277651942237111224725253497323023862832797031610598923617630619015349950996195884067176449423375009480318887986383939953948"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1003975864406819101261386
|
10039758644068191012613864663752605305093670045545969082477527859583875739547757645363663615028683775499064513951378909575934767667030037476429658156192062
| 2025-04-16T15:43:48
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -94.177734
|
[] |
[] | null | null | null | null | 23.623043
| null | null | null | null |
CO_1322012592238542809041831
|
13220125922385428090418313892452122862434243344268696002583291662629279778412879874007942046972489824733480591658718816452392605437295654265502710307199254
|
6025620130211578914896241706408386592926878717665435630926497064164032592976509221578168370172741548068837781007460777072465009541898953166092164843566129
|
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[
1.270869887502041,
0.8336408638119562,
15.490364453203393
]
] |
[
true,
true,
true
] |
Ir3OPd5Pt2Rh5Ru
|
Ir3OPd5Pt2Rh5Ru
|
A5B5C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.29411764705882354,
0.11764705882352941,
0.29411764705882354,
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[
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46,
77,
45,
45,
77,
46,
45,
44,
45,
46,
78,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_141"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1627/MD_1335896156613343863581627.json
| null |
{"id": "MD_1335896156613343863581627", "hash": "133589615661334386358162703286669291748897207465848972834784775749646629145489666140247455088597264050755062798613730383113915926349481453856954804560065"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4946095163220207744859794
|
4946095163220207744859794961359335742545659289049856578088326034350128279082512907292419898050815455499105573454877650747804935724369031721471566298909191
| 2025-04-16T18:14:48
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -98.930977
|
[] |
[] | null | null | null | null | -0.12794
| null | null | null | null |
CO_4294555232980558056154187
|
4294555232980558056154187055502902438510563686954309064853432972462257991049068252364306673954683123254031684148840757279110005960201990823713945842564539
|
12134561376594025431702109534259270472126772414484202321739801868479759688523807312693584523924521496898842290543276336171682569121676386698778682485145642
|
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0
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[
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[
1.3912807703618628,
0.5708640286262371,
15.449646803541281
]
] |
[
true,
true,
true
] |
IrOPd4Pt5RhRu5
|
IrOPd4Pt5RhRu5
|
A5B5C4DEF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.23529411764705882,
0.29411764705882354,
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46,
78,
77,
44,
78,
45,
44,
78,
44,
44,
46,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_683"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8983/MD_7118186004055682803098983.json
| null |
{"id": "MD_7118186004055682803098983", "hash": "7118186004055682803098983671669200690524516323324728536859884460732980793325285954591953444605956339723277740585630422359073303692757578952625938312740516"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4960326841657460227120935
|
4960326841657460227120935297494774341121374952193777796972308329106383353975092690073224308833299642542311975237982758726241431185185718857126152973352930
| 2025-04-16T17:31:19
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -107.305192
|
[] |
[] | null | null | null | null | 4.076682
| null | null | null | null |
CO_6214307746702355628068583
|
6214307746702355628068583590533666263384457524144156946716502381751154842730210342257318037040657066361309161607179477622748828633924567278081916615389146
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[
1.505999190480636,
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15.537242212688584
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] |
[
true,
true,
true
] |
Ir2OPd3Pt2Rh3Ru6
|
Ir2OPd3Pt2Rh3Ru6
|
A6B3C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.17647058823529413,
0.11764705882352941,
0.17647058823529413,
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[
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44,
44,
77,
46,
78,
78,
46,
44,
45,
77,
46,
44,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_889"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7355/MD_1627417483184804087527355.json
| null |
{"id": "MD_1627417483184804087527355", "hash": "1627417483184804087527355511598553602245881282232347978162364203968009002937206733383581447252787599616383768242446575480607016605484997910400818417046339"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1008800216510318498943167
|
10088002165103184989431679898397854618397491021267553376241980909099026539262948958599303110185737100887554769012025483737670460454688255951848721660430848
| 2025-04-16T20:44:11
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -112.989542
|
[] |
[] | null | null | null | null | 23.915511
| null | null | null | null |
CO_2946554513433016505863300
|
2946554513433016505863300042106822370976600543364460244805183560150860838192218730361919687059799534424024089048471368849994436131337398134228098063877838
|
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[
1.4021653929324631,
0.7962666585512933,
15.598765065481707
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] |
[
true,
true,
true
] |
Ir4OPdPt4Rh3Ru4
|
Ir4OPdPt4Rh3Ru4
|
A4B4C4D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413,
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[
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44,
77,
78,
45,
46,
77,
44,
77,
77,
78,
45,
78,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_215"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8408/MD_1024035160220915956758408.json
| null |
{"id": "MD_1024035160220915956758408", "hash": "10240351602209159567584089116123824598229414096711611237783815420751877182011092547137881302529646733166237738701616336128779135821289532615882975964283936"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1007363627531974453392482
|
10073636275319744533924827035719105139612851887560572140164775527852588613817662676213076495418982175996201832127393330337246992428881042274500554117066220
| 2025-04-16T16:48:31
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -108.994796
|
[] |
[] | null | null | null | null | 1.0764
| null | null | null | null |
CO_3529313495851442974359433
|
3529313495851442974359433551536531923587877006924474070258798274402922125929303230037787932788182445576182615802415403610768727066021626800977808844035116
|
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0
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0,
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[
1.3856872668186038,
0.6026680829069387,
15.420387132434143
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] |
[
true,
true,
true
] |
Ir2OPd3PtRh4Ru6
|
Ir2OPd3PtRh4Ru6
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.17647058823529413,
0.058823529411764705,
0.23529411764705882,
0.35294117647058826
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[
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46,
46,
78,
46,
45,
44,
45,
44,
45,
77,
44,
44,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_611"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9119/MD_7732375072914086407639119.json
| null |
{"id": "MD_7732375072914086407639119", "hash": "7732375072914086407639119694886096704104591260899219182561816362419604024952339453076776590212886653213659196902404495881827204776168304240135025416068698"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1006952936134927752318290
|
1006952936134927752318290578693893028777452694557577061667764115464881738704812945987759233525787512189596451326518483597157423931671324353794357250571068
| 2025-04-16T17:08:25
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -82.846
|
[] |
[] | null | null | null | null | 12.847392
| null | null | null | null |
CO_1263426086444186606844837
|
12634260864441866068448374980404304184598956759162181853956236719336412361755649402933958367418200044860709905756338361566525267469688688093875744379518563
|
12271753648908762072448061662252256544110147443956579333966468342893000880638472831943224920037856327444406293401220960753617512606068890338302182859089121
|
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0,
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[
1.1750825673482963,
0.6616701478258937,
15.65370056690504
]
] |
[
true,
true,
true
] |
IrOPd8Pt2Rh2Ru3
|
IrOPd8Pt2Rh2Ru3
|
A8B3C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.47058823529411764,
0.11764705882352941,
0.11764705882352941,
0.17647058823529413
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[
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45,
44,
44,
78,
46,
46,
46,
45,
46,
46,
77,
46,
46,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_728"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6205/MD_3456782222285280172406205.json
| null |
{"id": "MD_3456782222285280172406205", "hash": "3456782222285280172406205368653361896599488007440414369285444601621092689105034614750414541972653116188814183178603416659623241842737094818856183010409457"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4979896687519157839279837
|
4979896687519157839279837115198448858877118530521642155253851654538762526003624651029537476083870569726669287310667584879734677193694364009910741014147860
| 2025-04-16T17:08:59
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -100.703373
|
[] |
[] | null | null | null | null | 22.939201
| null | null | null | null |
CO_1327705836513419644230210
|
13277058365134196442302102145691647938887300850666456503841442733619599971711057707078275322530132228892804952622241746505061373357426869067397673461416652
|
1965735789164312048429700131558916115027343394586173479736870608040802735822604544255060746392736108305880346889935509881331298816988929107771898648256582
|
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0
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[
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0,
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[
1.5087216658657534,
0.6557516431505118,
15.486986662318207
]
] |
[
true,
true,
true
] |
IrOPd4Pt3Rh3Ru5
|
IrOPd4Pt3Rh3Ru5
|
A5B4C3D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
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0.17647058823529413,
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77,
78,
44,
44,
44,
46,
46,
45,
46,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_204"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5949/MD_7526572683976477623505949.json
| null |
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|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
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PO_1009307444855008226002593
|
10093074448550082260025937074214491801142967724191675027555370883562852856333417760847334261181141985270097442241818117829298065856319134917965398971542915
| 2025-04-16T16:04:57
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -85.784444
|
[] |
[] | null | null | null | null | 10.731484
| null | null | null | null |
CO_1191379430551081285363728
|
11913794305510812853637287149910166037661110114349166693177287272758401309179303113667069071595111831311134986271465411695311304158629806613614975624615098
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1.5727564200023603,
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15.671806824511076
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[
true,
true,
true
] |
Ir3OPd7Pt3Rh2Ru
|
Ir3OPd7Pt3Rh2Ru
|
A7B3C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.4117647058823529,
0.17647058823529413,
0.11764705882352941,
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46,
44,
78,
46,
46,
78,
46,
46,
46,
77,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_234"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8537/MD_5108707302030530448158537.json
| null |
{"id": "MD_5108707302030530448158537", "hash": "5108707302030530448158537416796851359691044915543884553892979190238904708004963455847349783260726886026601109427494333946493712875003178646722766712085778"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1009904432886719651512340
|
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| 2025-04-16T22:04:30
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -106.710652
|
[] |
[] | null | null | null | null | 4.040721
| null | null | null | null |
CO_4602779465347161944624080
|
460277946534716194462408051142352793723366920724752370427491388024888161953391338382762692468991332463352965718469722970605652824913345240129594955939721
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[
1.3547559812929026,
0.849917673737969,
15.520103012990225
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] |
[
true,
true,
true
] |
Ir5OPd3Pt4RhRu3
|
Ir5OPd3Pt4RhRu3
|
A5B4C3D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.17647058823529413,
0.23529411764705882,
0.058823529411764705,
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[
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46,
44,
78,
78,
44,
46,
78,
77,
77,
45,
44,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_958"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8405/MD_1710991600971104790038405.json
| null |
{"id": "MD_1710991600971104790038405", "hash": "1710991600971104790038405835054968616190213621252571956919501909530369286179445084857904751628658346808637498418207289255639137628726395185817893685385078"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1010356511817023135258863
|
10103565118170231352588630421747313503974483711436211665415391697928730536009959461667356299324269275466793935363869968054732060062490573450924947824195652
| 2025-04-16T18:30:08
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -115.939181
|
[] |
[] | null | null | null | null | 24.383839
| null | null | null | null |
CO_5130785156274076601928833
|
5130785156274076601928833432764289882896587782822944224856770481158038223169285245300229554729520727970598691920455408729331657245019177450862689332564489
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[
1.4140116516760766,
0.8044821306889468,
15.501373618280104
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] |
[
true,
true,
true
] |
Ir6OPdPt2Rh5Ru2
|
Ir6OPdPt2Rh5Ru2
|
A6B5C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.35294117647058826,
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.29411764705882354,
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[
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45,
77,
45,
77,
44,
77,
77,
45,
77,
45,
78,
45,
78,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_721"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7354/MD_9437048382507596719077354.json
| null |
{"id": "MD_9437048382507596719077354", "hash": "9437048382507596719077354732952319350937018549844094701899145724461895376416246101001124214016484504557757703979001477749195556432665095294953950463754557"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1011048066001078748241943
|
10110480660010787482419432455481682070937441841061509399173623233549986459758413235352936473325856681261270355864610017613213600901714220103475548887359279
| 2025-04-16T18:14:52
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -111.960139
|
[] |
[] | null | null | null | null | 12.902906
| null | null | null | null |
CO_1132258170096794961159817
|
11322581700967949611598176765400517950321177547062589040213881483362985777480257035059816524154591702028175681297623905452157784574458785716474925377160399
|
4253261743004900320868284361191010037146004259725410287273285605957215732645039639345070836221635173951424377783066146500565648452739031973104572947200098
|
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[
1.3827553829097956,
0.6929357510506164,
15.496784618151185
]
] |
[
true,
true,
true
] |
Ir5OPd2Pt4RhRu4
|
Ir5OPd2Pt4RhRu4
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.058823529411764705,
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[
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44,
44,
78,
44,
44,
77,
46,
45,
78,
77,
77,
77,
78,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_26"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2747/MD_7896106831569506018282747.json
| null |
{"id": "MD_7896106831569506018282747", "hash": "7896106831569506018282747690779637270513403544340581432726610359121624452136544166505910746477012258261698584428525434203147996295049311696963945615420873"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1011264891770479031361616
|
1011264891770479031361616734318929059990155736325032829888084317220388417095717677503495762877209355357507117141395966521617612773468910878241068314317534
| 2025-04-16T21:13:01
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -116.91948
|
[] |
[] | null | null | null | null | 11.2146
| null | null | null | null |
CO_2341439999362371959178247
|
2341439999362371959178247011609424659616800889610947019779812304899330798071845786993723052010121396590743700842916950721469939861962912684911355002219919
|
4326487053808579651246623334114458993315953878156072051697393667796303532212677867542718285789060830018199570989504776681091361806062119327297723851709723
|
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0
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[
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14.107593080838697
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[
1.1981482610098624,
0.9049704041006107,
15.514095668692475
]
] |
[
true,
true,
true
] |
Ir5OPdPt2Rh4Ru4
|
Ir5OPdPt2Rh4Ru4
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
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45,
78,
45,
45,
78,
44,
77,
46,
44,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_222"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9468/MD_7965620355773255108239468.json
| null |
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|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
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PO_4460440182249236506422209
|
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| 2025-04-16T18:44:42
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -109.433425
|
[] |
[] | null | null | null | null | 18.344348
| null | null | null | null |
CO_8857410059690429193472187
|
8857410059690429193472187555125346261621774035442476838033963811049617272043917386708036586454410851521077099555469670282309879313526303939157275830168080
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[
true,
true,
true
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Ir4OPd3Pt2Rh2Ru5
|
Ir4OPd3Pt2Rh2Ru5
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
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[
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46,
78,
44,
45,
44,
77,
44,
77,
45,
78,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_29"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3667/MD_4436452520891810846953667.json
| null |
{"id": "MD_4436452520891810846953667", "hash": "4436452520891810846953667869044722836526435542077198923582697786093242615856318656850117021363166355628880701363067859212749608907805887774532028153069176"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4458812352531222069876747
|
4458812352531222069876747705229342039043573341262416719792958640466605437571963620900703559346511247516153803009434097082596454490840783707588654558020027
| 2025-04-16T18:30:32
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -100.560813
|
[] |
[] | null | null | null | null | 11.34861
| null | null | null | null |
CO_1087715611058621375416926
|
10877156110586213754169269865197586113447778781428202606984157903531573444532375242084239378467977136145346649954741036343586432412609289153577410566740553
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[
true,
true,
true
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Ir2OPd4Pt3Rh3Ru4
|
Ir2OPd4Pt3Rh3Ru4
|
A4B4C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
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[
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45,
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46,
46,
77,
46,
44,
77,
45,
45,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_292"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6843/MD_1209245023514241645706843.json
| null |
{"id": "MD_1209245023514241645706843", "hash": "12092450235142416457068431221373056855267938424929390139525816316016064823435993172761250993762359114400899400833513455573165467461121039304816665614160677"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1012670384332453778172075
|
1012670384332453778172075162022945743471895277823886959908873498687943287090946149918649422603966357948248363997077360544185536812636782019132586242125622
| 2025-04-16T17:56:02
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -105.504647
|
[] |
[] | null | null | null | null | 14.595909
| null | null | null | null |
CO_4949101172041554712378089
|
4949101172041554712378089936987150774702816804195381686063025925347576504651413881756844246034253322338398870420275500929964286538325110250665335737424638
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15.613155769712606
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] |
[
true,
true,
true
] |
Ir3OPd3Pt4Rh2Ru4
|
Ir3OPd3Pt4Rh2Ru4
|
A4B4C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.17647058823529413,
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0.11764705882352941,
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[
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77,
44,
44,
77,
78,
45,
77,
78,
46,
44,
78,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_408"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4745/MD_7347348388576822483134745.json
| null |
{"id": "MD_7347348388576822483134745", "hash": "7347348388576822483134745157833583420361084579932129535366933831987821753764823370511383294396008697398680970428757109976130044271991284972222194765901850"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1013042774611524738904523
|
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| 2025-04-16T20:10:06
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -86.71352
|
[] |
[] | null | null | null | null | 20.529836
| null | null | null | null |
CO_1314567536099774477861201
|
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|
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[
1.450755215628664,
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15.647256882813469
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] |
[
true,
true,
true
] |
Ir2OPd6Pt3Rh4Ru
|
Ir2OPd6Pt3Rh4Ru
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.35294117647058826,
0.17647058823529413,
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45,
46,
78,
46,
46,
78,
46,
45,
46,
45,
78,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_741"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1145/MD_8912524584108139142681145.json
| null |
{"id": "MD_8912524584108139142681145", "hash": "8912524584108139142681145942636655834543746332193814192099206411777080662046079020585661257868030749696958124288062857988728305707238906363067830830983535"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1014435047003599373080587
|
10144350470035993730805876192556163202875030483837691289448268533956218880538983046356382316730587001880097518468305828762566828478561376010066871768168761
| 2025-04-16T18:12:40
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -106.440835
|
[] |
[] | null | null | null | null | 22.123118
| null | null | null | null |
CO_1009472912278014223293048
|
10094729122780142232930481053594010126590860831735937862762953759022094080319468160829549182396677117515729507155291392646027835717315243540565533984219673
|
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|
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[
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15.625591422342213
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] |
[
true,
true,
true
] |
Ir3OPd2Pt5Rh2Ru4
|
Ir3OPd2Pt5Rh2Ru4
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
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[
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0.058823529411764705,
0.11764705882352941,
0.29411764705882354,
0.11764705882352941,
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78,
45,
78,
44,
46,
45,
77,
77,
78,
78,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_445"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5916/MD_1515674605380457729465916.json
| null |
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|
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PO_1013680871111377418472895
|
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| 2025-04-16T21:23:51
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -90.612553
|
[] |
[] | null | null | null | null | 31.482962
| null | null | null | null |
CO_8984065238949186163228495
|
8984065238949186163228495590402960917690098346455118563680713389025060340487559227698133185880884184274495773309900016417986404071084714811385949076845802
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[
true,
true,
true
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Ir3OPd6Pt3Rh2Ru2
|
Ir3OPd6Pt3Rh2Ru2
|
A6B3C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
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[
0.17647058823529413,
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0.35294117647058826,
0.17647058823529413,
0.11764705882352941,
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78,
46,
44,
46,
78,
77,
44,
46,
46,
46,
46,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_537"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9149/MD_6441733181314818682689149.json
| null |
{"id": "MD_6441733181314818682689149", "hash": "6441733181314818682689149835665083286658416011088669644046951405229079423671885385679437457320457802413952188428432686797752579027870037380410081641424111"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1013888738968405959101106
|
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| 2025-04-16T15:43:19
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -114.919287
|
[] |
[] | null | null | null | null | 10.992869
| null | null | null | null |
CO_5851317052386060802519793
|
5851317052386060802519793054965858769219759496129535600606956851084214541368645750889526750520377918443323891857240429452745798105665436993711313435616110
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15.459642301681475
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] |
[
true,
true,
true
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Ir3OPd3PtRhRu8
|
Ir3OPd3PtRhRu8
|
A8B3C3DEF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.17647058823529413,
0.058823529411764705,
0.058823529411764705,
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[
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44,
44,
45,
44,
44,
46,
44,
44,
77,
44,
78,
46,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_520"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6780/MD_5682511461432756348256780.json
| null |
{"id": "MD_5682511461432756348256780", "hash": "5682511461432756348256780984455585669109973853871865455080802704600996941101783513374223367152203523965292376535333826303394300607294487933674381372741049"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1013921051952955367840918
|
10139210519529553678409182361009596539288941358932086017253578920854932189658218933013343459598364309149295908522904647105428325907719369981695925053732212
| 2025-04-16T18:41:35
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -115.299463
|
[] |
[] | null | null | null | null | 11.812979
| null | null | null | null |
CO_6756265198695283968142517
|
6756265198695283968142517113741816585693690251530259410196424229026513886796323969529179717892184374539700975849181218196470850194304163925016114998135893
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[
1.2020791554123156,
0.7593976129189439,
15.485654695052503
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] |
[
true,
true,
true
] |
Ir3OPd3PtRhRu8
|
Ir3OPd3PtRhRu8
|
A8B3C3DEF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.17647058823529413,
0.058823529411764705,
0.058823529411764705,
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[
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46,
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44,
44,
46,
77,
44,
77,
44,
44,
44,
46,
45,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_966"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4318/MD_5092915479558867195474318.json
| null |
{"id": "MD_5092915479558867195474318", "hash": "5092915479558867195474318166781128740839000322035752680252835782483188732038547047815885790594361735443054186170528485334219012825459115218257234350767054"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1051770239483142566029386
|
10517702394831425660293869997647879537740053099576363354696636807138326912650033759673493751939429336862132406669872766929822724472584677974637673721500284
| 2025-04-16T15:44:18
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -103.761308
|
[] |
[] | null | null | null | null | 5.79105
| null | null | null | null |
CO_4255023723767665643675161
|
425502372376766564367516121672573291582128765465489370082968133475739945159649377973112427042392904020563169466192639969233544968750605499994696722605023
|
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|
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1.481902688748684,
0.696849878154303,
15.445520632575649
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] |
[
true,
true,
true
] |
OPd2Pt5Rh4Ru5
|
OPd2Pt5Rh4Ru5
|
A5B5C4D2E
|
[
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.11764705882352941,
0.29411764705882354,
0.23529411764705882,
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[
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78,
46,
44,
45,
45,
78,
44,
45,
44,
45,
44,
8
] | 17
| 5
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_197"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1130/MD_1238979595178939984281130.json
| null |
{"id": "MD_1238979595178939984281130", "hash": "123897959517893998428113095758302573714993467108696344352749646958749786346732852640860893828229921928537211060320658244918506049851130437881665000065402"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4475867672840378497588016
|
447586767284037849758801688245479804683465681841012089760275753348830817710215986424703037588296322626778145657181213127043575307310353445271069542284145
| 2025-04-16T20:29:44
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -109.277815
|
[] |
[] | null | null | null | null | 10.43216
| null | null | null | null |
CO_1280001112613820184683221
|
12800011126138201846832213501219792159018434491474871952706064091909363444443287091011185625470648043450361141164593599532631312607137046889406975334831611
|
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|
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[
1.5302091904795174,
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15.457046518853293
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] |
[
true,
true,
true
] |
Ir3OPd2Pt3Rh4Ru4
|
Ir3OPd2Pt3Rh4Ru4
|
A4B4C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
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[
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0.11764705882352941,
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44,
45,
77,
78,
45,
78,
44,
78,
44,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_675"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2008/MD_6164199034484018791832008.json
| null |
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|
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PO_1015016215243469164831501
|
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| 2025-04-16T17:42:15
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -104.589262
|
[] |
[] | null | null | null | null | 7.886596
| null | null | null | null |
CO_1613393781335781332133377
|
1613393781335781332133377429361368025772215571173882195721646337724671406430285768420749031644198436069850907433475756136502008684945699740882403597587864
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15.541162841618343
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[
true,
true,
true
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Ir2OPd3Pt4Rh2Ru5
|
Ir2OPd3Pt4Rh2Ru5
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
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[
0.11764705882352941,
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0.23529411764705882,
0.11764705882352941,
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46,
45,
77,
78,
77,
78,
44,
46,
44,
78,
44,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_694"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3641/MD_7281458231667443762593641.json
| null |
{"id": "MD_7281458231667443762593641", "hash": "7281458231667443762593641668235615776517504638251806953365889079558513984920551221496822730224470894398499937469242243312074350337478925660840462778054214"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1015460953102592313590773
|
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| 2025-04-16T15:14:08
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -110.279815
|
[] |
[] | null | null | null | null | 25.089402
| null | null | null | null |
CO_1337455264573528433989893
|
13374552645735284339898934872649284805819222301234801864428334263629255977129441762639436330134811375844139063124057734334510695844774021566192723570717204
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[
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15.512838854414426
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[
true,
true,
true
] |
Ir5OPd2Pt4Rh2Ru3
|
Ir5OPd2Pt4Rh2Ru3
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
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0.23529411764705882,
0.11764705882352941,
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77,
45,
77,
77,
44,
78,
44,
46,
45,
78,
78,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_942"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1277/MD_1025702575926613411641277.json
| null |
{"id": "MD_1025702575926613411641277", "hash": "10257025759266134116412774804322695047025485873777851854988437256892374479665419115993388834959276084956138128947519215647346920140900038241792378530973258"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1015393557442427440373500
|
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| 2025-04-16T21:37:17
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -95.430995
|
[] |
[] | null | null | null | null | 23.134207
| null | null | null | null |
CO_2961117228987526957355830
|
2961117228987526957355830750187101202848713525542781600910488889857295633225568809145534996803438922235361788217639251853432203785214666955790676863353700
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[
1.373912166753371,
0.8018369324747722,
15.636899593293354
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] |
[
true,
true,
true
] |
Ir2OPd3Pt5Rh5Ru
|
Ir2OPd3Pt5Rh5Ru
|
A5B5C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.17647058823529413,
0.29411764705882354,
0.29411764705882354,
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[
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46,
78,
45,
45,
45,
78,
77,
78,
45,
78,
78,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_55"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8473/MD_6620487314041419140398473.json
| null |
{"id": "MD_6620487314041419140398473", "hash": "6620487314041419140398473336531388396114070407621849807755387162893676754321313173799660535228761918277204260612523636401059902920391093949433598276611607"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1052377327941403458249236
|
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| 2025-04-16T21:43:25
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.505719
|
[] |
[] | null | null | null | null | 18.837157
| null | null | null | null |
CO_7843285159792651312594659
|
7843285159792651312594659424203136592950818603466520650339514675705264959536446900648627051342993566615020526214200562705888781911919757082510845247837561
|
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[
1.414154104471838,
0.76847637704352,
15.521801259003444
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] |
[
true,
true,
true
] |
Ir3OPd2Pt5Rh5Ru
|
Ir3OPd2Pt5Rh5Ru
|
A5B5C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.11764705882352941,
0.29411764705882354,
0.29411764705882354,
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[
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45,
46,
78,
77,
45,
45,
77,
78,
45,
78,
45,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_314"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6309/MD_5992505571796576728756309.json
| null |
{"id": "MD_5992505571796576728756309", "hash": "599250557179657672875630927267645976358005187202351791626012376292928117158475232487464551775083052315011924347973941693120881383228900910255878202141956"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1053146087363164537177940
|
10531460873631645371779404460987000136719551605580846147527325163049863775353726440078209906403653242379151579471230464573872749795083628139933919037521550
| 2025-04-16T18:06:57
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -106.321359
|
[] |
[] | null | null | null | null | 20.040185
| null | null | null | null |
CO_6333814865598170262631349
|
6333814865598170262631349918176043272650461085517529422508291139054369844774503181496482336418589559741492657935276993624017546800288482915336086198646818
|
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1.4365055272709153,
0.8602004738446131,
15.578188609536257
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] |
[
true,
true,
true
] |
Ir4OPd2Pt4Rh4Ru2
|
Ir4OPd2Pt4Rh4Ru2
|
A4B4C4D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
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[
0.23529411764705882,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.23529411764705882,
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78,
46,
44,
45,
46,
44,
45,
77,
78,
77,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_857"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0435/MD_4036781279208796695050435.json
| null |
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|
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PO_4525215587294537863218135
|
4525215587294537863218135283252364623934147361921335054174195465800832922524231247575244626065014064531501726552668909704299159688059772460341158333452770
| 2025-04-16T21:30:02
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -118.774375
|
[] |
[] | null | null | null | null | 3.862202
| null | null | null | null |
CO_6243398932915976205947760
|
6243398932915976205947760325265383862868437708649018040024331446674381416593906258739768880419874376377945276777811538190030302724207604883415536488491129
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[
1.3707022426028141,
0.5697297179114437,
15.432948826139741
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] |
[
true,
true,
true
] |
Ir6OPd2Pt2RhRu5
|
Ir6OPd2Pt2RhRu5
|
A6B5C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.35294117647058826,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.058823529411764705,
0.29411764705882354
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78,
45,
77,
44,
77,
44,
44,
77,
78,
77,
44,
77,
46,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_979"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5775/MD_5502583867539852104745775.json
| null |
{"id": "MD_5502583867539852104745775", "hash": "5502583867539852104745775614945959670844622948071912857210182491321164848343670568481642760708723126872513952359807067799846967573414540133552445360444808"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4538897269764730839452708
|
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| 2025-04-17T18:48:22
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.088155
|
[] |
[] | null | null | null | null | 26.170904
| null | null | null | null |
CO_9739393796828192529988333
|
9739393796828192529988333092670233912159000243428674039082243276714949125362899715041916419029525556237231534518406303027572513557070858719540968038374669
|
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[
1.413085121713739,
0.7941453163381094,
15.65200704821914
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] |
[
true,
true,
true
] |
Ir4OPd3Pt5Rh2Ru2
|
Ir4OPd3Pt5Rh2Ru2
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.17647058823529413,
0.29411764705882354,
0.11764705882352941,
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[
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77,
77,
44,
46,
78,
45,
46,
78,
77,
78,
78,
78,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_323"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5565/MD_6575762176267231238195565.json
| null |
{"id": "MD_6575762176267231238195565", "hash": "6575762176267231238195565086913774674645611154505782141084972594665334339539987594945143454617700523459422176182174074448202333465556096952195235133761761"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4561049655148599251454828
|
4561049655148599251454828645606160498499596389144145190981874025658591105918539877315428913024173452807307592068853559888204232214019945501461426647659020
| 2025-04-16T18:41:56
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -110.563168
|
[] |
[] | null | null | null | null | 8.531354
| null | null | null | null |
CO_9123173553190823677732783
|
9123173553190823677732783646362377527746922496681861747143735822004291236569089884802903124088675212741447927911730826455847952693815931180514312776776649
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0,
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[
1.2020036026466752,
0.7865684392455453,
15.49241150082081
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] |
[
true,
true,
true
] |
Ir4OPd3PtRh4Ru4
|
Ir4OPd3PtRh4Ru4
|
A4B4C4D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.17647058823529413,
0.058823529411764705,
0.23529411764705882,
0.23529411764705882
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[
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45,
77,
44,
46,
44,
77,
77,
77,
44,
44,
46,
45,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_990"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7266/MD_1001034334920948082797266.json
| null |
{"id": "MD_1001034334920948082797266", "hash": "10010343349209480827972669210071384365532855579870549953643375613975910397249253446799207380082463145884537580841249868539026892521446266769509766842435725"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1016605090568029433430459
|
10166050905680294334304596066920974574099150550187278810675820071011098705403876625851677755154677425576445037894573010526818538292507607359662318619370534
| 2025-04-16T18:04:50
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -94.111079
|
[] |
[] | null | null | null | null | 15.886939
| null | null | null | null |
CO_3484144736473296930427477
|
3484144736473296930427477848601324961632169745218753318081055533380144307152351160597275449350259326342423790431293848849970059231743118443158117684913440
|
7468963772967425269324800526706677402809553553206167144932591856682141777577625677126968479036720982662797470949423766216571608122134931297043285338054343
|
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0
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[
0,
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[
1.4377201141923375,
1.0003425421909466,
15.670103854953599
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] |
[
true,
true,
true
] |
Ir3OPd4Pt5Rh3Ru
|
Ir3OPd4Pt5Rh3Ru
|
A5B4C3D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.23529411764705882,
0.29411764705882354,
0.17647058823529413,
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[
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77,
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46,
46,
78,
46,
78,
77,
78,
45,
46,
45,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_35"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4377/MD_2447451791052275198434377.json
| null |
{"id": "MD_2447451791052275198434377", "hash": "2447451791052275198434377219748838909528798578102699901259855326767834413199743477791511812727339188885189407426979585066830762136904988252729408987783994"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1016763461519346385418721
|
1016763461519346385418721084737896952718628135184790973501372611717734451318977893580594474698189987662140369963158383680391218553628827096569255038811817
| 2025-04-16T18:44:03
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.188216
|
[] |
[] | null | null | null | null | 13.541056
| null | null | null | null |
CO_1240957218902238349313042
|
12409572189022383493130422716858063672097701986685169708374769203191305583899025371364968772506461215114772293562688149160544150543734363560703025104048173
|
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|
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0,
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0
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[
0,
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[
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[
1.5604741813099896,
0.8964690999579193,
15.641518480637881
]
] |
[
true,
true,
true
] |
Ir4OPd4Pt4RhRu3
|
Ir4OPd4Pt4RhRu3
|
A4B4C4D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
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[
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0.23529411764705882,
0.23529411764705882,
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46,
44,
78,
44,
46,
78,
46,
77,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_760"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6900/MD_8875767186488893881166900.json
| null |
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|
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PO_1016214801364296442540848
|
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| 2025-04-16T21:13:40
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -102.648645
|
[] |
[] | null | null | null | null | 11.056376
| null | null | null | null |
CO_1117668794900970701359867
|
11176687949009707013598670622896058940411034848024703016899049344684478269515454149607160105504529827920917077599735737798050039138086656859189108305171999
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[
true,
true,
true
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Ir2OPd3Pt3Rh5Ru3
|
Ir2OPd3Pt3Rh5Ru3
|
A5B3C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
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[
0.11764705882352941,
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0.17647058823529413,
0.17647058823529413,
0.29411764705882354,
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44,
78,
77,
44,
45,
45,
46,
44,
77,
45,
45,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_309"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3664/MD_8268192275459380596533664.json
| null |
{"id": "MD_8268192275459380596533664", "hash": "8268192275459380596533664405705457065945199164603140689082986872301689581900180932660294593121662684810375575076641835954607238545587405962052792585805183"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4560722154407721454483109
|
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| 2025-04-16T18:33:43
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -100.314449
|
[] |
[] | null | null | null | null | 11.805009
| null | null | null | null |
CO_1166248772573532318806887
|
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15.511321875634005
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[
true,
true,
true
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Ir5OPd4PtRh6
|
Ir5OPd4PtRh6
|
A6B5C4DE
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh"
] |
[
0.29411764705882354,
0.058823529411764705,
0.23529411764705882,
0.058823529411764705,
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77,
45,
45,
46,
77,
45,
46,
77,
45,
45,
77,
78,
8
] | 17
| 5
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_476"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6556/MD_1079829199734701901256556.json
| null |
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|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1017721159888194678619845
|
10177211598881946786198456000310973194193972415265287294845747907245370127443111529026327769743276700732369119303870786747443953851968017876760816529027339
| 2025-04-16T16:10:44
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -106.453547
|
[] |
[] | null | null | null | null | 5.973885
| null | null | null | null |
CO_3392810331171766458953417
|
3392810331171766458953417421768815947562083128524507626746666416844512749676944436359046909705248951751739353090004795557842533203151902723024163424058523
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1.2539686974988604,
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15.436566665958189
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] |
[
true,
true,
true
] |
Ir2OPd4PtRh2Ru7
|
Ir2OPd4PtRh2Ru7
|
A7B4C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.058823529411764705,
0.11764705882352941,
0.4117647058823529
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44,
78,
46,
44,
46,
46,
77,
44,
44,
45,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_138"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5478/MD_9796306789179311556565478.json
| null |
{"id": "MD_9796306789179311556565478", "hash": "9796306789179311556565478583430555085605068371466121873706655044089211220931942331006141069861764569954253396292627982730736691599048682418574305604843061"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4620096970286659514630168
|
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| 2025-04-16T18:52:09
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -103.390366
|
[] |
[] | null | null | null | null | 16.346575
| null | null | null | null |
CO_1034033786124421163944959
|
10340337861244211639449590295210978184174692888408327495874538601979964168147010476118676340078230396882416953107331768976368204683548179262296404139225719
|
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[
1.463998342128904,
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15.626378665697452
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] |
[
true,
true,
true
] |
IrOPd2Pt4Rh5Ru4
|
IrOPd2Pt4Rh5Ru4
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.29411764705882354,
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45,
44,
78,
78,
45,
45,
77,
78,
46,
78,
44,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_434"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7793/MD_7342506032756123747827793.json
| null |
{"id": "MD_7342506032756123747827793", "hash": "7342506032756123747827793656654368796273133970205591651803954502803159885172681857496530333682564183823115135283163697774429551770739187125179263527479866"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4606633946103109621162295
|
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| 2025-04-16T18:29:58
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -114.580774
|
[] |
[] | null | null | null | null | 11.821526
| null | null | null | null |
CO_7404329203110215349894584
|
7404329203110215349894584702601004778182200286741625147696534411395173304884021807652884517594959299112561339623169339354103719483562276905126426686025833
|
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|
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1.3915422982548658,
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15.42123491016984
]
] |
[
true,
true,
true
] |
Ir4OPdPt2Rh5Ru4
|
Ir4OPdPt2Rh5Ru4
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
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46,
78,
44,
44,
44,
77,
77,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_359"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7964/MD_4688281923269412868577964.json
| null |
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|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
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PO_4601126647303449350530407
|
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| 2025-04-16T21:38:17
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -107.106803
|
[] |
[] | null | null | null | null | 0.660724
| null | null | null | null |
CO_2162292312439059327996788
|
2162292312439059327996788081656967369881013269129873455220243628669892527271278514230900484613049744361818975365787660030161303913522798698479959078110775
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[
true,
true,
true
] |
IrOPd3Pt2Rh4Ru6
|
IrOPd3Pt2Rh4Ru6
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.17647058823529413,
0.11764705882352941,
0.23529411764705882,
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78,
77,
78,
45,
44,
45,
45,
44,
44,
44,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_81"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4177/MD_4726749734388768076044177.json
| null |
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|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1058666335638360404426399
|
10586663356383604044263990373966921343810871071282183979240664483097806906064170496684672997620645854376697771354490905122861716643396485435459322585623176
| 2025-04-16T18:09:08
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -114.667007
|
[] |
[] | null | null | null | null | 6.63774
| null | null | null | null |
CO_4934686004018074263458873
|
4934686004018074263458873392027889776320865432232229627059648944620098926858803425039744192369343629832624724179143529014076356955097489103887053420131565
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15.479578329405589
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] |
[
true,
true,
true
] |
Ir3OPd2PtRh4Ru6
|
Ir3OPd2PtRh4Ru6
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
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46,
44,
44,
44,
44,
78,
77,
77,
46,
44,
45,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_657"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0455/MD_5727238754562466862210455.json
| null |
{"id": "MD_5727238754562466862210455", "hash": "572723875456246686221045542981615287719782511117450074182422473135478911699274321364546033483490167457771853341823595232189312887032104258506525887210826"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1019524368149298174267258
|
10195243681492981742672587453481013846970492701180340522642631941533096605269124910535745779516100181072590953251440967071276078607193371234846703037907005
| 2025-04-16T21:22:14
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -111.260676
|
[] |
[] | null | null | null | null | 7.823947
| null | null | null | null |
CO_4343776635391399792509806
|
4343776635391399792509806939953353997878286166119863514421328919692173998819923160527033904659056500415641168410704890314770974789779519291399993478331284
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[
1.4361070953332504,
0.8424739759425763,
15.49032351218975
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] |
[
true,
true,
true
] |
IrOPd2Pt2Rh4Ru7
|
IrOPd2Pt2Rh4Ru7
|
A7B4C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.23529411764705882,
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[
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46,
45,
45,
44,
78,
44,
44,
45,
45,
44,
77,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_388"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4711/MD_1213370549242542314754711.json
| null |
{"id": "MD_1213370549242542314754711", "hash": "12133705492425423147547115389417753369863715566401053381691053418435225792985517244665559504307366268693403399259828207818627935862092481758761541905430174"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4634599212751112929147800
|
4634599212751112929147800205876746576909072976476245497682979074915476340085143060784087835147252362484843402543430474202870775897123325951433063116471958
| 2025-04-17T17:56:16
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -113.792945
|
[] |
[] | null | null | null | null | 9.721614
| null | null | null | null |
CO_4609151945608732571328307
|
4609151945608732571328307166911888360215477302554332292817456658487978785230865323027362215093751040523686494071877749148908666337294409610622813996500584
|
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[
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0.5666999764236568,
15.469359493640438
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] |
[
true,
true,
true
] |
Ir3OPd2Pt2Rh3Ru6
|
Ir3OPd2Pt2Rh3Ru6
|
A6B3C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.17647058823529413,
0.35294117647058826
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[
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77,
78,
78,
44,
77,
45,
44,
44,
44,
45,
46,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_425"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9615/MD_1044012647537865659489615.json
| null |
{"id": "MD_1044012647537865659489615", "hash": "104401264753786565948961575076548758666569983094582470798505966272830322275569555308226415136137824686470862383676285418073632173357251781451351528881621"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4655442262052355150611023
|
4655442262052355150611023636790067616292017393782417171776553709394611843890769595531388333359562532324522564915382752714823091557168334796188617701374859
| 2025-04-16T16:26:57
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -90.678084
|
[] |
[] | null | null | null | null | 7.705235
| null | null | null | null |
CO_4258343404158779210506268
|
4258343404158779210506268534232198564746547258679575040277966278751502397576814759793520407414312713571968772665285311305196307323737086194757582224813424
|
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|
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[
1.4513245252426021,
0.7376945359211181,
15.516334931867343
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] |
[
true,
true,
true
] |
Ir2OPd5Pt3Rh5Ru
|
Ir2OPd5Pt3Rh5Ru
|
A5B5C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.29411764705882354,
0.17647058823529413,
0.29411764705882354,
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[
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77,
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45,
78,
46,
78,
78,
44,
46,
46,
45,
77,
45,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_616"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0348/MD_1058547246046863698190348.json
| null |
{"id": "MD_1058547246046863698190348", "hash": "10585472460468636981903488003533042580073928888225725364286840092817285341551250183062479770241104452144974583907336917959375779330670744924047399510453057"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1020242590106814321295091
|
10202425901068143212950912589686164362285911601599159558159567417741826522465756160727207665597610996174196069988372824019729502707987097727532380783093237
| 2025-04-16T21:22:14
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -104.800281
|
[] |
[] | null | null | null | null | 12.337033
| null | null | null | null |
CO_1275982746017655553690714
|
12759827460176555536907144029197400295460981852029078818885368732968991484013405292570167851299243386936029624468699308632128710264905799681544528441366270
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[
1.2516278348161787,
0.9856186210793046,
15.510609740680692
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] |
[
true,
true,
true
] |
IrOPd2Pt2Rh7Ru4
|
IrOPd2Pt2Rh7Ru4
|
A7B4C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.4117647058823529,
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[
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44,
78,
46,
45,
45,
46,
77,
45,
44,
45,
78,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_552"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6566/MD_9561297938023300770216566.json
| null |
{"id": "MD_9561297938023300770216566", "hash": "9561297938023300770216566164583838720804563804704356080277028513624130554483748946664938649888440157954425931292852786175216666947777700658267690125894284"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1062087649505283563714967
|
10620876495052835637149677517378458014370993243957887073488670699227854456015689019165476424379253364601085152900810777991121810154398949651525555452329050
| 2025-04-16T21:44:51
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.76561
|
[] |
[] | null | null | null | null | 11.085156
| null | null | null | null |
CO_9986629206598444836278889
|
9986629206598444836278889584666077517945120560552436581117831268750547392869743380900553505618856620393857640546100440001321467557165474658238086184734582
|
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|
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0
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[
0,
0,
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[
1.283399563120718,
0.8515358532270442,
15.508415627070276
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] |
[
true,
true,
true
] |
Ir4OPd4Pt2Rh4Ru2
|
Ir4OPd4Pt2Rh4Ru2
|
A4B4C4D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.23529411764705882,
0.11764705882352941,
0.23529411764705882,
0.11764705882352941
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[
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46,
46,
44,
45,
45,
77,
78,
77,
77,
46,
77,
78,
44,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_595"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3149/MD_1020989235323535251603149.json
| null |
{"id": "MD_1020989235323535251603149", "hash": "1020989235323535251603149923506604616365852941671718884114878480678436553953464523352818944974005680656039865856239874552484275385598431702356253133186895"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1061298723049555782208537
|
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| 2025-04-16T21:43:25
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -109.652223
|
[] |
[] | null | null | null | null | 14.979194
| null | null | null | null |
CO_1037184574942227910922894
|
10371845749422279109228946439467615215549237835597897900484407518262038527660085500227631611886890516277642442933707258104875090576271139340849301514151623
|
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|
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0
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0,
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[
1.2648224305734506,
0.7006883702829078,
15.475014633635993
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] |
[
true,
true,
true
] |
Ir3OPdPt4Rh5Ru3
|
Ir3OPdPt4Rh5Ru3
|
A5B4C3D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.058823529411764705,
0.23529411764705882,
0.29411764705882354,
0.17647058823529413
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[
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78,
77,
44,
45,
77,
78,
45,
45,
78,
45,
77,
45,
78,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_36"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9642/MD_1245512986409617207109642.json
| null |
{"id": "MD_1245512986409617207109642", "hash": "12455129864096172071096426608591983725396413889742950441469265907919369087814012394291341697957575418664071133865094599307851487781978187777041455800858582"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1020096970669730420092963
|
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| 2025-04-16T18:46:47
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -105.847347
|
[] |
[] | null | null | null | null | 11.064211
| null | null | null | null |
CO_6349169084475496464737535
|
6349169084475496464737535183847916552972698932656832272500442429456207879157741927978011679634987002148218511259240436069758257822547386433211751447092268
|
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|
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0
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[
0,
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[
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[
1.4782681669842523,
0.6089603748714516,
15.498348169867278
]
] |
[
true,
true,
true
] |
Ir5OPd3Pt3Rh3Ru2
|
Ir5OPd3Pt3Rh3Ru2
|
A5B3C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.17647058823529413,
0.17647058823529413,
0.17647058823529413,
0.11764705882352941
] |
[
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77,
78,
77,
77,
78,
77,
78,
45,
44,
46,
45,
77,
46,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_843"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9630/MD_7653161241665394784459630.json
| null |
{"id": "MD_7653161241665394784459630", "hash": "7653161241665394784459630564556756504202521129642896028533028785154879596456924802343978615344515431705507263617833410803362849688609351064831770058122730"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1021081203562007643486711
|
102108120356200764348671149933741146653775570653612884657037748539169202650270081403565960374712085789266392019021447918037481567588380573296810213985054
| 2025-04-16T20:58:52
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -108.411277
|
[] |
[] | null | null | null | null | 12.018126
| null | null | null | null |
CO_5745889230136678144909520
|
5745889230136678144909520159348680479550355437544925810413837629601262307898587341180264880692857404531245240593377729532658296754001570614384022677117085
|
4490858376595180355154071243001898522047947037207237258013919533088538978792619269127052608728454831769792186296177256885899662195393141906267724218637916
|
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0
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[
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[
1.4876328595762842,
0.7131749478614728,
15.624597198463125
]
] |
[
true,
true,
true
] |
Ir4OPdPt5Rh4Ru2
|
Ir4OPdPt5Rh4Ru2
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
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DS_ikx8oaixaoz0_0
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GPAW
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DS_ikx8oaixaoz0_0
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End of preview. Expand
in Data Studio
Cite this dataset
Batchelor, T. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., and Rossmeisl, J. JARVIS AGRA O. ColabFit, 2023. https://doi.org/10.60732/a3177807
Cite this dataset
Batchelor, T. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., and Rossmeisl, J. JARVIS AGRA O. ColabFit, 2023. https://doi.org/10.60732/a3177807This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_ikx8oaixaoz0_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS AGRA O
Description
The JARVIS_AGRA_O dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the training set for the oxygen reduction reaction (ORR) dataset from Batchelor et al., as used in the automated graph representation algorithm (AGRA) training dataset: a collection of DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. Bulk calculations were performed with k-point = 8 x 8 x 4. Training adsorption energies were calculated on slabs, k-point = 4 x 4 x 1, while testing energies used k-point = 3 x 3 x 1. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Thomas A.A. Batchelor, Jack K. Pedersen, Simon H. Winther, Ivano E. Castelli, Karsten W. Jacobsen, Jan Rossmeisl
Publication
https://doi.org/10.1016/j.joule.2018.12.015
Original data link
https://figshare.com/ndownloader/files/41923284
License
CC-BY-4.0
Number of unique molecular configurations
1000
Number of atoms
17000
Elements included
Ir, O, Pd, Pt, Rh, Ru
Properties included
energy, adsorption energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
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Size of downloaded dataset files:
660 kB
Size of the auto-converted Parquet files:
660 kB
Number of rows:
1,001