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_1001094877488174304834244
|
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| 2025-04-16T21:28:46
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -115.090011
|
[] |
[] | null | null | null | null | 19.181233
| null | null | null | null |
CO_8984357350329541208110134
|
8984357350329541208110134690141976018048721642546608980305665911942571748273574877204210270145598325057235739949039797919088599988109828918419836861302748
|
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|
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[
1.8918687868109627,
2.9354745639762356,
16.654708708679685
]
] |
[
true,
true,
true
] |
HIr6OPd3PtRh3Ru3
|
HIr6OPd3PtRh3Ru3
|
A6B3C3D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
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0.16666666666666666,
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[
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46,
78,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_821"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/9318/MD_9714892420595141831269318.json
| null |
{"id": "MD_9714892420595141831269318", "hash": "9714892420595141831269318506521004059980509894233968141415580218979145946527176515854556661631559238037306585363233743299113150404348214574716349779531171"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1001294635908122716368858
|
10012946359081227163688582478215982886073252663550016459482861861065805968051841881357024628257485938448030733299919184966195697858005317266405447789572901
| 2025-04-16T17:44:53
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -109.910776
|
[] |
[] | null | null | null | null | 10.976833
| null | null | null | null |
CO_1051578022004570382783474
|
10515780220045703827834746504602839000418760697954521160089051132018546445282879145952366318285826515053128081235493568076957142146864006533362592846042346
|
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|
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1.411211564915917,
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4.133995156736885,
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12.000026758805728
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],
[
1.916015198294132,
2.8833451200095084,
16.69502047432306
]
] |
[
true,
true,
true
] |
HOPd2Pt3Rh5Ru6
|
HOPd2Pt3Rh5Ru6
|
A6B5C3D2EF
|
[
"H",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.1111111111111111,
0.16666666666666666,
0.2777777777777778,
0.3333333333333333
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[
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45,
45,
44,
46,
44,
78,
44,
44,
46,
45,
44,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_274"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7095/MD_9143716427939763405897095.json
| null |
{"id": "MD_9143716427939763405897095", "hash": "914371642793976340589709516397269720381293973398644496545552633285482841196956536995207226778003029785927739247380272688039247846850084698912333643703841"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1001267484113403333644977
|
1001267484113403333644977749308307198963841684918561906158733844443131672270259130143523880864926109136647171066045234815610910815157659713045644230728412
| 2025-04-16T15:42:40
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -112.591537
|
[] |
[] | null | null | null | null | 10.896586
| null | null | null | null |
CO_5497694453125945693153989
|
5497694453125945693153989413946155012161256668410369530868169807127542160377098688815154442539405197757671842836095165230772645487119898756920326287297184
|
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|
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[
2.026580797374852,
2.882749734103482,
16.682610001455497
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] |
[
true,
true,
true
] |
HIr6OPd2Pt2Rh5Ru
|
HIr6OPd2Pt2Rh5Ru
|
A6B5C2D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
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46,
78,
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45,
77,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_318"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4708/MD_5715058689591873480384708.json
| null |
{"id": "MD_5715058689591873480384708", "hash": "5715058689591873480384708499755502858738279677793432048698861890162890519227055603036016297797293068783703800214401594027846596837286077184246672791316138"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1000148053319813215249556
|
1000148053319813215249556096409417210832338836676183408343588237944184692644862793041432525577800434197862208570884978183648577973994709054727633620561445
| 2025-04-16T16:07:25
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -106.486664
|
[] |
[] | null | null | null | null | 11.841524
| null | null | null | null |
CO_9335727844603045562521956
|
9335727844603045562521956072952060686088568084013835337828238142729449499501567933009932528957497759244192214028123912417796737262098803133434114994470380
|
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|
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[
1.880094686253155,
2.973285464452921,
16.724288754181966
]
] |
[
true,
true,
true
] |
HIr4OPd4PtRh4Ru3
|
HIr4OPd4PtRh4Ru3
|
A4B4C4D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
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0.2222222222222222,
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78,
46,
45,
77,
46,
45,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_686"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2692/MD_4972571592380407007742692.json
| null |
{"id": "MD_4972571592380407007742692", "hash": "4972571592380407007742692079998446373745840565434882049633036251966872802725916318550449302722954953972259832470016332051815345615501310175333971344181827"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1001825898613206354658175
|
10018258986132063546581751429005005593417576717033008956518192744640656629322665869918456775488804188184769683593456215561625587895802746208340656963602258
| 2025-04-16T21:37:22
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -106.310726
|
[] |
[] | null | null | null | null | 3.301953
| null | null | null | null |
CO_5169852732046463304738278
|
5169852732046463304738278514104874728674171052204726198677698087118859499650682522202218354795416677533061414920686600789139911970122175883724419821957115
|
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|
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] |
[
true,
true,
true
] |
HIr2OPd4Pt3Rh2Ru5
|
HIr2OPd4Pt3Rh2Ru5
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.2222222222222222,
0.16666666666666666,
0.1111111111111111,
0.2777777777777778
] |
[
44,
46,
77,
78,
45,
44,
44,
44,
46,
78,
77,
78,
46,
45,
44,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_139"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4660/MD_1038786849594921595304660.json
| null |
{"id": "MD_1038786849594921595304660", "hash": "10387868495949215953046602750729547951474519004331442699123461850079246258251992821952495621570861241232996644976717352727999146177068601758126870041582710"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1001971204194880087683930
|
10019712041948800876839309025566320759492203405826947766471519680094957348616813360710449302424091411754974440668002610057941401468862810992593550156136408
| 2025-04-16T21:21:56
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -119.664356
|
[] |
[] | null | null | null | null | 10.566157
| null | null | null | null |
CO_2718718228072627882408193
|
2718718228072627882408193650681956633454959171669565207211026359818447144217485134875416987476416793479080717786813320870476924339174877234800945549276935
|
8119114658107797279900029691923914387727296553340014567319284663880963690499782532305523952733783136563763373506345749642050220029113389109276046357642149
|
[
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5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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0,
7.5
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[
1.3826058892540565,
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7.5
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[
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11.968174556599225
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[
2.713510278151459,
1.5762901765396644,
12.011857109848727
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[
1.4260589182636343,
3.96522736307919,
11.971235033629863
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[
4.151904620342877,
3.9933549190495206,
11.92379157422822
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[
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14.245679665929677
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[
2.7830250997361654,
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14.119219699777931
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[
1.4027421737764056,
2.407602134201396,
14.295756046373224
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[
4.0823324945203225,
2.386537784053495,
14.14340221877122
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[
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2.3200440019975512,
16.2539976842492
],
[
1.9683760267485242,
2.9341806865359086,
16.65779297332211
]
] |
[
true,
true,
true
] |
HIr6OPdPt4Rh2Ru3
|
HIr6OPdPt4Rh2Ru3
|
A6B4C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.3333333333333333,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.1111111111111111,
0.16666666666666666
] |
[
78,
77,
78,
77,
77,
77,
44,
45,
78,
44,
45,
46,
78,
77,
44,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_293"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5486/MD_6955310760123841856955486.json
| null |
{"id": "MD_6955310760123841856955486", "hash": "6955310760123841856955486399712479625768084705732267402255378747001550660389862288096932474940773237994191835630210253009363548084654244323321488303456814"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1001971032680512727376765
|
10019710326805127273767651470026598427088029825385623064811552858554728994281592040901666351118544076947484861636055600005929576510252631552869602676695266
| 2025-04-17T18:06:06
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -113.21222
|
[] |
[] | null | null | null | null | 11.761204
| null | null | null | null |
CO_2359718317806535752488596
|
2359718317806535752488596116545132635428468336200409471379787556647602085730761852345232688423402707747213418815482581881899111623512395688838528653916238
|
4303932062165387954393743490663561259352100058627013511926288971402836874182651174585750875901596384676960767780106158347040434784198257332935514537588916
|
[
[
5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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[
2.765211778508113,
0,
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[
1.3826058892540565,
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[
0,
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[
0.0020414373987949516,
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11.943931499931066
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[
2.738127310499481,
1.585219404866802,
11.958944593574053
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[
1.3827788966828995,
3.9786041081814587,
11.975656890010022
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[
4.137791214954974,
4.024206131539196,
11.97948021001108
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[
-0.022980608784065645,
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14.077008763527443
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[
2.7844112333954234,
0.011406328755463014,
14.089039098696341
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[
1.3955401150207252,
2.414379025170054,
14.220814118572088
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[
4.148638171931066,
2.414819975048916,
14.225293544995013
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[
1.2493860899807392,
2.2726722238886135,
16.22338299823713
],
[
1.926769404630063,
2.875886274430095,
16.61678383103747
]
] |
[
true,
true,
true
] |
HIr6OPd2Pt3Rh4Ru
|
HIr6OPd2Pt3Rh4Ru
|
A6B4C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.3333333333333333,
0.05555555555555555,
0.1111111111111111,
0.16666666666666666,
0.2222222222222222,
0.05555555555555555
] |
[
78,
45,
46,
77,
77,
45,
78,
46,
45,
77,
45,
44,
77,
77,
77,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_166"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/5530/MD_1008566112820459535625530.json
| null |
{"id": "MD_1008566112820459535625530", "hash": "10085661128204595356255302946258456977366201167224333246061046347922193433321734568349763598819903510144973934132416705897848094139558680077495893254091736"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4914849539347579752029505
|
4914849539347579752029505010041327123166930593657733856923872751478675262497291660240473949851548486550151296682400033725209123517448535651163991427440559
| 2025-04-16T17:36:02
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -116.676556
|
[] |
[] | null | null | null | null | 18.447911
| null | null | null | null |
CO_3574519535878738256583477
|
3574519535878738256583477842707022955883439077316071442420524252951716409071625274544415452493810858400086609311722585066813672888509791576212618171444335
|
8993639535000021909382704615012340105985357002380578551590933651755687743603126746250619387879057237750800118034878641616119653776011686494280650078796739
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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[
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0.04623928903445505,
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11.977981610135597
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[
2.758727540425225,
1.63310035722998,
11.935721950706297
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[
1.423159192497941,
4.019663254501358,
11.968180657675667
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[
4.136892971701798,
4.026538326748726,
12.010082071510224
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[
0.0022123793518240655,
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14.03682612243824
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[
2.7879167234805977,
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14.11083699442833
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[
1.3776565310851328,
2.3982501062352504,
14.275590843181138
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[
4.178119949220776,
2.4043508191434397,
14.203206388617044
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[
1.2575325637063137,
2.26435209139603,
16.31536396027731
],
[
1.906412330234464,
2.908276535960973,
16.69201889220868
]
] |
[
true,
true,
true
] |
HIr3OPd2Pt2Rh3Ru6
|
HIr3OPd2Pt2Rh3Ru6
|
A6B3C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.1111111111111111,
0.1111111111111111,
0.16666666666666666,
0.3333333333333333
] |
[
44,
45,
44,
77,
77,
78,
78,
44,
77,
45,
44,
44,
44,
45,
46,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_380"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9423/MD_5735991133371113680129423.json
| null |
{"id": "MD_5735991133371113680129423", "hash": "5735991133371113680129423827097985749607995430714702726036832259308775575294993447748199731027610853593850226628154773247165241392333620222198874600714787"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1002794868010453331055975
|
10027948680104533310559751325342013777179768637158210747415297986171344915257519379229391529739954204262034197719932207565124504997511233773874414269064623
| 2025-04-16T18:01:59
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -114.237274
|
[] |
[] | null | null | null | null | 14.711921
| null | null | null | null |
CO_3045496170196912799141477
|
3045496170196912799141477414771124368367865196019020700291998983362061835444955895918510336825939779580182962177506581159824243268654355732618216797136578
|
11475680641760190237150941307948562355273716189397517270860617495833917870271355455010276858564592663858482285412667512428540106365185645274078608338434653
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
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7.5
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[
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[
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[
0.03194901100320839,
1.5989991875796858,
12.024271013074587
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[
2.7482080686944497,
1.6237895012926393,
12.036863325046275
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[
1.4206464888531138,
3.9896669043900523,
12.015225074795161
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[
4.1371933823414215,
4.011661346168182,
11.977641879014715
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[
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14.169385102861112
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[
2.791325843520445,
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14.138262740303002
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[
1.3918604183058,
2.378710537176544,
14.529015283260051
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[
4.1827440600946755,
2.4329049755801107,
14.200746617462944
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[
1.2820915835256659,
2.3416382243498517,
16.50566664622836
],
[
2.004145231920583,
2.925073139298161,
16.84898779449778
]
] |
[
true,
true,
true
] |
HIr5OPd2Pt2Rh4Ru3
|
HIr5OPd2Pt2Rh4Ru3
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.1111111111111111,
0.1111111111111111,
0.2222222222222222,
0.16666666666666666
] |
[
44,
77,
77,
46,
45,
45,
46,
44,
78,
78,
77,
45,
77,
44,
45,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_664"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5871/MD_1225385325896264777265871.json
| null |
{"id": "MD_1225385325896264777265871", "hash": "12253853258962647772658713604043230438966321544267766837679807540964050509471483502949368014794627760709305714589052772786254546347740204898538734229424670"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4935941317076935160980534
|
4935941317076935160980534533743740233087664429928641186059802567555442601233922941852575905101994719188999771496943929625309337143622166993466413059111223
| 2025-04-16T21:17:32
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -103.012571
|
[] |
[] | null | null | null | null | 3.273619
| null | null | null | null |
CO_6538116387511642631031266
|
6538116387511642631031266460243348743033934487392199111836594911790691293818287105740658740829476448289937383843974487415521549763316690939618275906786146
|
7050309093372121201308650355040548002926526027672455274517226564226226391857088731367180374956822760413523775416253932734396559300851939405690736329359288
|
[
[
5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
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7.5
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[
1.3826058892540565,
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[
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[
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[
2.758785277786092,
1.6458074368394033,
12.028909627694915
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[
1.392825141467068,
4.022605320912395,
11.986990594054891
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[
4.1631432237634325,
4.08278084628634,
11.959782810787008
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[
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14.138760443011337
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[
2.7936079987342795,
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14.146770474607198
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[
1.3791622851879881,
2.4875153946241935,
14.371539599031944
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[
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14.364003273709475
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[
1.2591323897651143,
2.2770358049772508,
16.296816747365376
],
[
1.92655803777135,
2.8679738096272778,
16.727607872108916
]
] |
[
true,
true,
true
] |
HIrOPd3Pt6Rh2Ru4
|
HIrOPd3Pt6Rh2Ru4
|
A6B4C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.16666666666666666,
0.3333333333333333,
0.1111111111111111,
0.2222222222222222
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[
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78,
78,
44,
44,
78,
78,
78,
46,
46,
44,
45,
45,
44,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_126"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/3332/MD_1051104697810035443993332.json
| null |
{"id": "MD_1051104697810035443993332", "hash": "10511046978100354439933322512399295593730509938597066365340846166490760227211689926470486567432020294763459830077315290697873427397763443003116843373749639"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4935559305804603561691171
|
4935559305804603561691171894126634051143826694426192154979016801886780492378869446341372677095887335864132814643630321641610067762665934338797176452184580
| 2025-04-16T15:44:12
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -93.681147
|
[] |
[] | null | null | null | null | 7.705155
| null | null | null | null |
CO_4810749877957511099736531
|
4810749877957511099736531137602247226576939376967357078438077069180060864538319814923026907029843937889198287647387785779683209682638125041056072313992807
|
12731864371091175952846190968158626296451450058330109204478612486268352933047232989131150601859022087421121797345057755324616076832454113779709975100113917
|
[
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0,
0
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[
0,
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0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
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[
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[
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12.052941705525646
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1.3809459797349273,
4.006869531692295,
12.067889425577526
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[
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12.044765175423136
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[
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[
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14.331244633780807
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[
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[
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16.330456129423137
],
[
0.6389177343021701,
0.5648084449994353,
16.699872550379148
]
] |
[
true,
true,
true
] |
HIr2OPd5Pt6RhRu2
|
HIr2OPd5Pt6RhRu2
|
A6B5C2D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.2777777777777778,
0.3333333333333333,
0.05555555555555555,
0.1111111111111111
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[
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45,
46,
46,
46,
78,
46,
78,
44,
78,
46,
44,
78,
78,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_55"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7499/MD_8724960912343713729937499.json
| null |
{"id": "MD_8724960912343713729937499", "hash": "8724960912343713729937499665934005835554141121783967229785490038313234873510075052412759936691451169413413999700744108462765311821516624246018311832465930"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4936849549792370113439622
|
4936849549792370113439622776519600841307435277369057305273330425471773108177185451977759736035688727593368475275605588480758450722504803993202209804631909
| 2025-04-16T21:12:44
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -106.999365
|
[] |
[] | null | null | null | null | 14.21217
| null | null | null | null |
CO_8735574437936596683664120
|
8735574437936596683664120840713201716541867828465491959438708829946699035054814771313493270062445282022020804257695417093626868733084266075992686694956035
|
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|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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[
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[
2.743830770407605,
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[
1.3661118319289747,
3.9850421738828428,
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[
4.0968695804799875,
4.004635018536734,
11.924429797365596
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[
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14.21290066395525
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2.7911866572320876,
0.024684047337808313,
14.16410315635627
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[
1.4141646002892678,
2.398884354584352,
14.277368858211336
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[
4.153645101747711,
2.432989205744233,
14.208172834113219
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[
1.4458092589814782,
2.172565675183036,
16.27490644179144
],
[
1.9531346125940727,
2.932559278002903,
16.655498996635536
]
] |
[
true,
true,
true
] |
HIr3OPd3Pt3Rh4Ru3
|
HIr3OPd3Pt3Rh4Ru3
|
A4B3C3D3E3FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.16666666666666666,
0.16666666666666666,
0.2222222222222222,
0.16666666666666666
] |
[
44,
44,
46,
78,
45,
45,
46,
44,
77,
77,
46,
77,
78,
45,
45,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_372"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/2027/MD_1259492118465591729042027.json
| null |
{"id": "MD_1259492118465591729042027", "hash": "12594921184655917290420272198537557283166385011872392646841542347222036966897645497025449468480706617578160197750860268919273457032684062375991425047158130"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4930222871811382985740150
|
4930222871811382985740150788181941571428591160365787897073620161475414931608936608076912124889625435911164963186256261295600464727852680535334783900221735
| 2025-04-16T22:03:29
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -117.834163
|
[] |
[] | null | null | null | null | 6.995547
| null | null | null | null |
CO_5110134873915316862015315
|
5110134873915316862015315092608283561282748748481475666730087850864967679733269014243913714430038484070198235739237197735405585966038645258371250243873853
|
4631150230312728548560746572390515794911830953502172451555924813482357988543824893204615325587579535826902282391704310523504844991949211394118977790268421
|
[
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0,
0
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[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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2.7473825216213044,
1.6076475855000607,
11.978843997710241
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[
1.3609991353623474,
3.959589158924949,
12.012749225916384
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[
4.170284848915139,
4.04382463294543,
11.965547245813818
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[
0.020573391394077274,
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14.054688904489316
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[
2.7632207049238957,
0.005268130419736694,
14.109313263013362
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[
1.3684603776286224,
2.405200834035691,
14.124416248216098
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[
4.150727155965017,
2.4117405770071674,
14.206826825291142
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[
1.2231334811793915,
2.294926592227451,
16.12629284983293
],
[
1.9132252372541667,
2.873388738796007,
16.534908046053832
]
] |
[
true,
true,
true
] |
HIr4OPdPt4Rh3Ru4
|
HIr4OPdPt4Rh3Ru4
|
A4B4C4D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.16666666666666666,
0.2222222222222222
] |
[
77,
78,
44,
78,
78,
45,
45,
78,
77,
77,
44,
44,
44,
45,
77,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_569"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/3017/MD_6327684546645065959953017.json
| null |
{"id": "MD_6327684546645065959953017", "hash": "6327684546645065959953017375910989943521994840795411283912021849884301054500911007238839541897444090331194806873928227137351308684070989593991558064568253"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1005404123290206053546643
|
10054041232902060535466432848559182194693266459096106541715086001868055040997749210884983857093699822684218926480773094354110838417382836575474503695307481
| 2025-04-16T17:45:47
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -111.979343
|
[] |
[] | null | null | null | null | 17.149192
| null | null | null | null |
CO_1303204210500750474625939
|
13032042105007504746259399550999986502217347351362783572343118387231152650093952491201446275597952973382874941687426054686842255766745172392819424339967900
|
4536964670035119777127099482612689271441596302552724729837116761889850785275078997399170735960561869033382318427031196605977585321446563566242101626098622
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
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7.5
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[
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[
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1.5975449426601325,
11.995513974619367
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[
2.7489198180906484,
1.592013922276924,
12.01651292212826
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[
1.3672601314901598,
3.9740630347917625,
11.918401279262916
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[
4.169778640620021,
3.9574151735390175,
11.962997201030953
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[
0.04318759385224569,
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14.259269114925562
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[
2.832783779311376,
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14.22212396933002
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[
1.4497524939967001,
2.3054293092026064,
14.341799086942219
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[
4.19072852654573,
2.3337015188691073,
14.203318869694527
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[
1.2082336526782984,
2.4437987651774264,
16.337336553078348
],
[
1.8022994017460556,
3.1720728562967744,
16.646977755250308
]
] |
[
true,
true,
true
] |
HIr5OPd2Pt4Rh3Ru2
|
HIr5OPd2Pt4Rh3Ru2
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.1111111111111111,
0.2222222222222222,
0.16666666666666666,
0.1111111111111111
] |
[
77,
44,
45,
77,
77,
78,
77,
77,
45,
46,
44,
78,
46,
78,
78,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_326"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/2829/MD_3500997430328966329312829.json
| null |
{"id": "MD_3500997430328966329312829", "hash": "3500997430328966329312829700977689478758618142589743243228704559521248836220119994505059694434537336041264661019646001202342625114676153916200731803719748"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1003534814449074499152918
|
10035348144490744991529186132278457354647449763723331070532469999429369025423031371593790826764261943218594827166857265065711912321955357884500994423988536
| 2025-04-16T16:54:00
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -116.195322
|
[] |
[] | null | null | null | null | 5.197903
| null | null | null | null |
CO_6797144588990476441714504
|
6797144588990476441714504070285691358932207839324480196053807175297551383773181890672840967110072256720153958829399485414620087948998129227703252511970437
|
4386774942854429896665613887933204795461105711599692758471401473363933119620275566724844669216339467780288318387317848958632365698123342798887398124883430
|
[
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5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
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[
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[
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[
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12.028271050888419
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[
2.718282405990249,
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12.10759794822271
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[
1.3837804527159197,
4.019621545753027,
12.02208137883392
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[
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12.011984539985626
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[
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14.236428733717284
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2.804592049310034,
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[
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[
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[
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16.13669230352595
],
[
1.9898086205222725,
2.8220219524129293,
16.570029311845442
]
] |
[
true,
true,
true
] |
HIr4OPd2Pt2Rh3Ru5
|
HIr4OPd2Pt2Rh3Ru5
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.1111111111111111,
0.1111111111111111,
0.16666666666666666,
0.2777777777777778
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77,
45,
78,
44,
78,
77,
44,
46,
46,
45,
44,
44,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_252"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0010/MD_6697800513826098329170010.json
| null |
{"id": "MD_6697800513826098329170010", "hash": "6697800513826098329170010227823384724017084792067807969315239326118963157947878777983870299124085466073009150167882832931496184684155152919846257608546175"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1004697745904980598077127
|
10046977459049805980771275351887810239462548955843111146995069499061058779325551697572158786662133109692915313885820781782210207386221814874976630273661742
| 2025-04-16T21:43:16
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -110.673631
|
[] |
[] | null | null | null | null | 12.3125
| null | null | null | null |
CO_9219706958040829761405723
|
9219706958040829761405723145524994780042048134636851127906941582676464633276058410625701700277965569986716419905857168685239225454430926937118872622018017
|
4004230039378444851486037153954389451059498428103748313338467518817749616586209661234620510907707575401172350995409037628975944578890638894434872493732728
|
[
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0,
0
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[
0,
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0
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[
0,
0,
21.773357888078852
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[
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16.236265671033724
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[
1.9438028566830043,
2.863465002956869,
16.656076644985067
]
] |
[
true,
true,
true
] |
HIr4OPd3Pt3Rh2Ru4
|
HIr4OPd3Pt3Rh2Ru4
|
A4B4C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.16666666666666666,
0.16666666666666666,
0.1111111111111111,
0.2222222222222222
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[
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46,
46,
78,
77,
77,
44,
77,
44,
78,
46,
44,
45,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_186"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9783/MD_1244311697493426230299783.json
| null |
{"id": "MD_1244311697493426230299783", "hash": "12443116974934262302997832105852540857286364877122812284709033190816680776364797109546199562970651701543360136296498157486415810748929732724829860421897511"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4951468148521692531152721
|
4951468148521692531152721615327805085595641069943920703667464581232188768428314060804393803573225438516511733237502299117843344916683643496780893176166480
| 2025-04-16T19:49:49
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -101.42549
|
[] |
[] | null | null | null | null | 11.792804
| null | null | null | null |
CO_1267384715251344972788054
|
12673847152513449727880541383128682363101039962908568497090902933869482970392545223864219119614522631379656396062269616503827498486348653557974334087867116
|
3953412755198459875925185016003016024218211441156020578701563453686515700392742392655045502531275278282907709929368408064750318321388158881274602992989672
|
[
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0,
0
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[
0,
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0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
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12.041815198995582
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1.38728450976844,
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12.077103921523241
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4.172312507201236,
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[
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14.218306213210449
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[
1.4038594633967234,
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14.577888875191618
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[
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16.533229415136006
],
[
1.9260416289003557,
2.9272873631009135,
16.90665041577735
]
] |
[
true,
true,
true
] |
HIr2OPd5Pt2Rh2Ru5
|
HIr2OPd5Pt2Rh2Ru5
|
A5B5C2D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.2777777777777778,
0.1111111111111111,
0.1111111111111111,
0.2777777777777778
] |
[
46,
77,
45,
78,
77,
44,
44,
46,
46,
46,
46,
78,
44,
44,
45,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_447"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/0865/MD_3342175623136400039390865.json
| null |
{"id": "MD_3342175623136400039390865", "hash": "3342175623136400039390865252907852679013668423686544748960197020352864887341945946900352819128463714964391284984078130522373464164601656361424434809852670"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4963888958886870114598714
|
496388895888687011459871485346524558570787775160464088342665341811135270108283367042644649150264087349681796481650485870213215273925587806943026853062899
| 2025-04-16T17:11:55
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -103.309932
|
[] |
[] | null | null | null | null | 6.603877
| null | null | null | null |
CO_7729778332882756501480660
|
7729778332882756501480660191594214223138660208783470787590603752296507958545234086104341284991656456207900089749878081544842631782625593830199339216254729
|
10153391555055013699269085276640174995998223051846830359706742989216322574621637873348340355260003622424487226763169201711147773605860702837473260609675253
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
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11.992066763113824
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2.83838654837032,
1.6123763661269028,
12.009359262906603
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[
1.3958632690721653,
4.000495213036295,
12.066044601362545
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[
4.150955178834045,
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12.014946838860395
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[
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14.304248927290267
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[
2.775038354706393,
0.01740760265234437,
14.348621256618294
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[
1.4156845427608535,
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14.325373381933257
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[
4.192828237512997,
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14.124341328583386
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[
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16.287530358606812
],
[
0.5530170648165009,
0.5092792912691646,
16.65609909593271
]
] |
[
true,
true,
true
] |
HIr3OPd4Pt3Rh3Ru3
|
HIr3OPd4Pt3Rh3Ru3
|
A4B3C3D3E3FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.2222222222222222,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666
] |
[
44,
45,
77,
46,
78,
44,
45,
46,
78,
77,
78,
45,
77,
46,
46,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_6"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/5933/MD_1136971224048710961885933.json
| null |
{"id": "MD_1136971224048710961885933", "hash": "1136971224048710961885933251102117380849657904672769424575977357643890697619644564691519868542938356706659224089979521585195978682089548206531714522661075"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4942042616959209020757242
|
4942042616959209020757242295163437138215403199857424692150137212709123466211854705671614588699731675471942455915090754096296016627802802731225752268728314
| 2025-04-16T21:29:37
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -125.147447
|
[] |
[] | null | null | null | null | 18.136573
| null | null | null | null |
CO_6333009906192803954188758
|
6333009906192803954188758596454695232801871491724148085767501303473349541522314398670858944771150202713981123405884046044241211597903357737370594021385643
|
1824950143188363595662562942497387254124934146082468773411806827925690794082742516070191771638649632434716927893722941029112117924635887016512499254805288
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
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[
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[
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1.6130467741688352,
12.057487326170204
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[
2.72945452221558,
1.63215210081573,
12.076913937257915
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[
1.3804653561242706,
4.031742059373607,
11.999944900455688
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[
4.147882080588,
4.018307356657753,
12.010649594154142
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[
0.06428531920968503,
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14.16887940783925
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[
2.7428865972539547,
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14.162031792938098
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[
1.4446748347179714,
2.299600205868286,
14.54860681955272
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[
4.178436998976376,
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14.219781539238557
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[
1.1754929674596921,
2.4775821485743363,
16.53200480876502
],
[
1.9112772391507884,
3.0425050876785535,
16.8744033634496
]
] |
[
true,
true,
true
] |
HIr5OPt4RhRu6
|
HIr5OPt4RhRu6
|
A6B5C4DEF
|
[
"H",
"Ir",
"O",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.3333333333333333
] |
[
44,
45,
44,
77,
77,
77,
77,
77,
78,
78,
44,
78,
44,
44,
78,
44,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_635"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7090/MD_8397653817560829454957090.json
| null |
{"id": "MD_8397653817560829454957090", "hash": "8397653817560829454957090511328573502129457323950536139110372991433520727601841963584098848823593530128512255816599054883978326690882759035190867862995537"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4942783999999152092691607
|
4942783999999152092691607543442456668957256336075413922688578160099889127914582408063965841562327992682430397534149427925891317656766103492844078396287999
| 2025-04-16T16:55:27
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -106.017328
|
[] |
[] | null | null | null | null | 14.360303
| null | null | null | null |
CO_3499708699098226846293096
|
3499708699098226846293096220321918787442921100069344771111798775134818781889913217281797873682779924987205356827180264338413919652447159703607903833367712
|
5725052409972429731716810749530907998146392618894854444195855083904706673992911930268713118634702507537429885827311428597852460994710095084683432741263080
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
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],
[
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0,
7.5
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7.5
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7.5
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[
0,
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[
2.765211778508113,
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[
0.012869837653460857,
1.53841796959644,
11.994223375351732
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[
2.74567549500116,
1.581376923221597,
11.943607897345098
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[
1.3839078801800047,
3.9561829874706222,
11.979338541750478
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[
4.146580834523188,
3.9629606987260484,
11.966820602848113
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[
0.0278819974237222,
0.06935547837033604,
14.133746614873612
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[
2.7906134360362764,
0.07262188668772038,
14.128764669437773
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[
1.405145975596078,
2.44662089102432,
14.291523551107035
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[
4.169631086880602,
2.444801961714762,
14.32523729162977
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[
1.2450395230355946,
2.2775122296788006,
16.286956769201982
],
[
1.8735072267572135,
2.932625867020115,
16.682696033323708
]
] |
[
true,
true,
true
] |
HIr4OPd4Pt2Rh3Ru3
|
HIr4OPd4Pt2Rh3Ru3
|
A4B4C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.2222222222222222,
0.1111111111111111,
0.16666666666666666,
0.16666666666666666
] |
[
77,
45,
78,
46,
44,
45,
46,
44,
77,
77,
46,
78,
44,
77,
45,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_765"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8934/MD_2122270278644265203198934.json
| null |
{"id": "MD_2122270278644265203198934", "hash": "2122270278644265203198934000042782708494729821178335437432795060225522050060775027539358558175221254999129984954844880490801556685849137265775682715774342"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1006033892985138199192738
|
10060338929851381991927388679221007320029846474576644327586595064318697902417194300066931805685552989849970895506150664951761945774555875124641909409853026
| 2025-04-16T22:04:30
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -101.487589
|
[] |
[] | null | null | null | null | 13.703076
| null | null | null | null |
CO_1338094342661817011707808
|
1338094342661817011707808540557907346788435535401359376565392619127604385648835641169954674473914626985075148596567079127850668723671636422814294480513776
|
4633310176461767388674837347808348915652347436939918207311882932413210311001831666455731535106331901958323126647774980065310761714665355708582296331732208
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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[
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[
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1.557410055222658,
11.924580394773479
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[
2.693281037965764,
1.6096642059300466,
11.847023808530802
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[
1.4675098566128246,
3.953810087622642,
11.902799559468043
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[
4.16229764254154,
3.974918228680497,
11.921417935310602
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[
0.056234002266739955,
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14.13450908835325
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[
2.774838351209927,
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14.168063915496809
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[
1.3893468346251991,
2.3678416361036096,
14.133264471847594
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[
4.176311144553857,
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14.200028794951649
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[
1.6667184023422001,
2.1344553598726543,
16.10667654645509
],
[
1.8573134976827683,
3.014756915972823,
16.517129763997346
]
] |
[
true,
true,
true
] |
HIrOPd5Pt3Rh2Ru5
|
HIrOPd5Pt3Rh2Ru5
|
A5B5C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.2777777777777778,
0.16666666666666666,
0.1111111111111111,
0.2777777777777778
] |
[
78,
46,
44,
78,
44,
77,
46,
44,
45,
44,
44,
46,
78,
46,
45,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_304"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/7576/MD_5860739077778824164247576.json
| null |
{"id": "MD_5860739077778824164247576", "hash": "5860739077778824164247576328363792719286597998729917638704352815685900094320457166886266407867205653040694840931119322292087297400682810735636838398082624"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4980408936007962898237655
|
4980408936007962898237655677462331301491310130114977803212782772680392270407173073133166686455636120605420685890128799059475257164850318781788284375009589
| 2025-04-16T16:06:08
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -105.786752
|
[] |
[] | null | null | null | null | 13.184119
| null | null | null | null |
CO_1272095055847733314283666
|
12720950558477333142836666603593668782440041073879819491789376658644887141723931219222229247701629901166398897406106060301408260863994192121024431438282334
|
4331610283894321818023030761912215065218896530579475728671041696998748439449123535957862681405071829228037642453427585178326513412627813612869554427804268
|
[
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5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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[
2.765211778508113,
0,
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[
1.3826058892540565,
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[
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[
0,
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[
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[
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1.5728724740684652,
12.035439862021855
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[
2.7366458046065874,
1.6345752719467461,
11.99226544692955
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[
1.3634295800851013,
4.029509976482729,
11.985518587415976
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[
4.119000834380972,
3.978021678818269,
12.042793690222267
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[
-0.10861180485878165,
0.1284213180432146,
14.398616315718732
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[
2.715105749084369,
0.07356400399697312,
14.354643781052523
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[
1.347998153353601,
2.478600577018344,
14.261740899264527
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[
4.134022937476341,
2.454716136262775,
14.190426205396642
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[
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-0.12435906366778295,
16.354168694415147
],
[
0.5346931134415307,
0.38489094549376157,
16.75266989397133
]
] |
[
true,
true,
true
] |
HIrOPd2Pt6Rh3Ru4
|
HIrOPd2Pt6Rh3Ru4
|
A6B4C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.1111111111111111,
0.3333333333333333,
0.16666666666666666,
0.2222222222222222
] |
[
45,
77,
78,
44,
44,
78,
78,
44,
46,
78,
45,
78,
45,
46,
78,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_24"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/1467/MD_1429479949015726586641467.json
| null |
{"id": "MD_1429479949015726586641467", "hash": "1429479949015726586641467365031333195101622855771292437147200959876091213514597183682445331724116546219142684870970115084347042741952449040933976267420079"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1008226008756484656530982
|
10082260087564846565309827067331873284735259382300107511962845239542901478985661629572011119403943622332045953257112986398270511301435419719580944337691252
| 2025-04-16T17:55:33
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -98.507485
|
[] |
[] | null | null | null | null | 21.493134
| null | null | null | null |
CO_1066021811133584497206394
|
10660218111335844972063942956191796894231982779371907077223637244369188555776644540482485851371539956438844490765938255239516410360744920273204989041883879
|
9789486696709893757955867729973137490678557634437733616929844231105238447879979276339501171888905267578957346148127563992513927820956646292938651222645155
|
[
[
5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
],
[
2.765211778508113,
0,
7.5
],
[
1.3826058892540565,
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7.5
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[
4.147817667762169,
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7.5
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[
1.3826058892540565,
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[
4.147817667762169,
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[
0,
3.192991529375965,
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[
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9.757785962692951
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[
0.0369112643661143,
1.5893689672536586,
11.951579353289075
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[
2.7502641002558144,
1.6344281589897056,
11.956092071067653
],
[
1.3856772105659172,
4.018886484632293,
11.916308077049559
],
[
4.139942821669663,
3.993482694938037,
11.95081153135088
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[
0.002001066955876292,
-0.0067971580203333905,
14.184285197844536
],
[
2.808649576102378,
-0.013930094381159547,
14.263778454530144
],
[
1.430832479219599,
2.3773653602342715,
14.324297548206754
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[
4.22509078962483,
2.3673434893995364,
14.179044276473014
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[
1.2108325955330774,
2.393475174412275,
16.332360949143702
],
[
1.3544071304873972,
3.320994951474044,
16.647580566590406
]
] |
[
true,
true,
true
] |
HOPd3Pt5Rh6Ru2
|
HOPd3Pt5Rh6Ru2
|
A6B5C3D2EF
|
[
"H",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.16666666666666666,
0.2777777777777778,
0.3333333333333333,
0.1111111111111111
] |
[
78,
78,
45,
45,
44,
45,
78,
44,
45,
78,
45,
46,
78,
46,
46,
45,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_837"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/7834/MD_2871668607884748122937834.json
| null |
{"id": "MD_2871668607884748122937834", "hash": "2871668607884748122937834327978438555414400638994985819928272178441010447535705912796916864292253151064991912586286722768510672841310238651661803147465759"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1008682096316368155617078
|
1008682096316368155617078078851635473473110990575626052993949109523627560597301165411346738737808894493324619699289816093336299809872927860438494589563098
| 2025-04-16T21:38:17
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -102.597273
|
[] |
[] | null | null | null | null | 20.650836
| null | null | null | null |
CO_1065192192651131984474766
|
10651921926511319844747666533547071683440606569883172882845749206021592129214896215559596547360544936915538985235198245307555310055645121178702784682215620
|
12452758183554376508408136413208570918940860064101742496638171408622410741398305017048854927156754424835996395433321241080271901507700917059873312007835834
|
[
[
5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
],
[
2.765211778508113,
0,
7.5
],
[
1.3826058892540565,
2.394743647031974,
7.5
],
[
4.147817667762169,
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7.5
],
[
1.3826058892540565,
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9.757785962692951
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[
4.147817667762169,
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[
0,
3.192991529375965,
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],
[
2.765211778508113,
3.192991529375965,
9.757785962692951
],
[
0.026369748050543564,
1.6148955745719051,
12.041216316014534
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[
2.7905712164234875,
1.6113458643710639,
12.029494679707115
],
[
1.3933209821198556,
3.975081173629774,
12.042889058044786
],
[
4.125653110374895,
4.013360153464372,
11.988446290835592
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[
-0.03760048860173683,
0.007686534776199416,
14.315885774792743
],
[
2.7789574125263186,
0.05903817989374421,
14.228662350609214
],
[
1.3696350015868775,
2.413198040474175,
14.495146719432556
],
[
4.09653864615215,
2.3926298810518603,
14.217614773096368
],
[
1.4742672677637045,
2.2238665228943635,
16.505300438161974
],
[
1.9103221558951602,
3.0372195383113323,
16.859146846097435
]
] |
[
true,
true,
true
] |
HIr2OPd2Pt5Rh6Ru
|
HIr2OPd2Pt5Rh6Ru
|
A6B5C2D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.1111111111111111,
0.2777777777777778,
0.3333333333333333,
0.05555555555555555
] |
[
45,
78,
44,
77,
78,
45,
45,
45,
78,
77,
46,
78,
78,
45,
46,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_818"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9268/MD_1083099554619449314899268.json
| null |
{"id": "MD_1083099554619449314899268", "hash": "10830995546194493148992684850240943058556763972889273440308436878915787361677275049541566981837872112719118261088801124065695876608955911745973578884334819"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1008843474166442710156535
|
10088434741664427101565351381493651471010229438299553541298085746863951752871709502678171388059012766382812612492386003463486788767162524607323903494986131
| 2025-04-16T16:26:36
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -121.185583
|
[] |
[] | null | null | null | null | 6.584923
| null | null | null | null |
CO_5974773599563072112747985
|
597477359956307211274798535706596072970927156991675688057608620597796203637599469087136819895254498418449042319505991109432896749071625050472494106597202
|
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[
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16.215686868081548
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[
1.8908016568195563,
2.947559935079512,
16.62456695758793
]
] |
[
true,
true,
true
] |
HIr7OPdPtRh5Ru2
|
HIr7OPdPtRh5Ru2
|
A7B5C2DEFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.3888888888888889,
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.2777777777777778,
0.1111111111111111
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[
45,
77,
77,
44,
77,
46,
77,
45,
78,
77,
77,
45,
45,
45,
77,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_868"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/7465/MD_4824769577492353512907465.json
| null |
{"id": "MD_4824769577492353512907465", "hash": "4824769577492353512907465197864294977021247005513520454579024847900592418173828229264169021991127195254080236458644288040504190829156961351864796919425898"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1007040526569345200947424
|
10070405265693452009474244216649556405492604577186936076266200318651227684273191850703894612254587580920028196299635109076399864366226526658622420430564208
| 2025-04-16T20:41:37
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -102.750657
|
[] |
[] | null | null | null | null | 14.974917
| null | null | null | null |
CO_9046369137971789120683387
|
9046369137971789120683387532063985810258556375666095878325331491580509401291782211018883052163433356272354750486074783873062228679847075698952446012672278
|
3418403199765731070336687387279353904586015540377479059465962260434872739507491830706707892690660103563287754297248296887398933307394046601372525571703355
|
[
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0,
0
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[
0,
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0
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[
0,
0,
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[
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1.361123566278189,
4.02409945799193,
11.959135342228016
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4.167249750157378,
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12.002700704643775
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14.315340493523005
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2.783918842566836,
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14.240459748022095
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[
1.4110131110835131,
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14.294976563433893
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14.323054380098517
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16.313052658161045
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[
1.4302764664852663,
3.3720487868717313,
16.595574543894372
]
] |
[
true,
true,
true
] |
HIr3OPd4Pt4Rh2Ru3
|
HIr3OPd4Pt4Rh2Ru3
|
A4B4C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.2222222222222222,
0.2222222222222222,
0.1111111111111111,
0.16666666666666666
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[
77,
44,
45,
77,
44,
46,
45,
46,
44,
77,
78,
78,
46,
78,
78,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_439"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2091/MD_6478608286548884804292091.json
| null |
{"id": "MD_6478608286548884804292091", "hash": "6478608286548884804292091308843019120640770909249248419471060703447193207744495265732318447224200015980395176285592945352995088201930511808772659183485875"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1007357990512079751460472
|
10073579905120797514604724108795585341441450147553904949800796480514578172164369934781123213285979743651312242360473571946276924316899308546356626783941940
| 2025-04-16T19:57:30
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -103.581654
|
[] |
[] | null | null | null | null | 17.56674
| null | null | null | null |
CO_5899815386676565127186644
|
5899815386676565127186644873390129465494067140125779171632341093160664883540426514463899674101005867731279717708568159590580306069722243395667976292029665
|
12593102719663497468046336494898573173125364365948867092546459730223802556253443894910317481324754193511778726990267816016024648018543144986976378517762331
|
[
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0,
0
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[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
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[
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0,
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12.020621519997459
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1.3729515443722966,
4.070224465640035,
12.047284652872365
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4.145816354679575,
4.019284144780644,
12.016757895985805
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[
0.02042407036390821,
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14.161595635664579
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2.749841812547963,
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14.204101896490696
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1.3659201289492988,
2.3699748797885127,
14.478512592490976
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14.338930903908812
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16.469949342831807
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[
2.184925197865887,
2.8663358061732604,
16.758971544921714
]
] |
[
true,
true,
true
] |
HOPd2Pt6Rh4Ru4
|
HOPd2Pt6Rh4Ru4
|
A6B4C4D2EF
|
[
"H",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.1111111111111111,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
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[
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45,
78,
45,
44,
45,
46,
46,
78,
78,
44,
78,
44,
45,
78,
78,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_134"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/6390/MD_1062361080916274994346390.json
| null |
{"id": "MD_1062361080916274994346390", "hash": "10623610809162749943463907210308381918850817286952295086448890204732680308299697288668353992544863508072838026688315921094252616406934004899721968516743869"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1007371891153706908486693
|
10073718911537069084866933526835637726123540339994964140678579061824948219436947986610257675365484299034288321229953114926517205003800306855968982128810797
| 2025-04-16T17:23:25
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -106.501139
|
[] |
[] | null | null | null | null | 6.974986
| null | null | null | null |
CO_8068987153877635396794907
|
8068987153877635396794907710625165844704350155148685573120529867449942591985153258153734766344495356229744935756092861289940924160752827859237853804949451
|
3118384500391772783301534075955005255113628288084065347286092265359952164497901331207771174393531301972436112881908080439293214571429650126436843174223219
|
[
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0,
0
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[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
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11.982485941541366
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1.3621962258627849,
3.963765918793727,
11.966357499721887
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[
4.122625371583563,
3.950832061346922,
11.950831336424763
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[
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14.288820509125607
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[
2.8129256302097616,
0.01140224923041647,
14.171934964587715
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[
1.4314853221142567,
2.382489653828937,
14.322382488105509
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[
4.107217902500356,
2.443195127998914,
14.13019016791044
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[
1.2194774263112838,
2.4968013229009185,
16.287432076631273
],
[
2.024189096786838,
2.943019596116659,
16.650062317331805
]
] |
[
true,
true,
true
] |
HIr5OPd4Pt2Rh3Ru2
|
HIr5OPd4Pt2Rh3Ru2
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.2222222222222222,
0.1111111111111111,
0.16666666666666666,
0.1111111111111111
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[
46,
45,
78,
44,
44,
46,
77,
77,
46,
78,
45,
77,
46,
45,
77,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_299"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1932/MD_7482091535132263294111932.json
| null |
{"id": "MD_7482091535132263294111932", "hash": "7482091535132263294111932175200314165968797519340691907031526139422758576137200687413027503145921105386658345809048688436648358047356417734020531913502929"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1008292967816232653132920
|
10082929678162326531329206804109045868177084615821114613750009144063388184556457950410445840686128528798154825154143756190125463851964191835110800355460724
| 2025-04-16T18:01:58
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -121.185583
|
[] |
[] | null | null | null | null | 6.584923
| null | null | null | null |
CO_5974773599563072112747985
|
597477359956307211274798535706596072970927156991675688057608620597796203637599469087136819895254498418449042319505991109432896749071625050472494106597202
|
12010192998949763039695332763127215643103943246188294623683039534111779175513603381572907332575393461470543898600397864576409464023232014421575201694324382
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
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7.5
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[
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12.041034176072484
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1.4022655512531743,
3.991945064626056,
11.996959846896461
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[
4.134174938132356,
3.976683372561757,
11.988939916525583
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[
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14.189357247453207
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[
2.7949031341938277,
0.004635859607610295,
14.18456695384851
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[
1.3990570354031493,
2.4055952832375285,
14.228178265304134
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[
4.124940775065752,
2.406894446836511,
14.135451315368524
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[
1.2330933659577115,
2.3324781675271726,
16.215686868081548
],
[
1.8908016568195563,
2.947559935079512,
16.62456695758793
]
] |
[
true,
true,
true
] |
HIr7OPdPtRh5Ru2
|
HIr7OPdPtRh5Ru2
|
A7B5C2DEFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.3888888888888889,
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.2777777777777778,
0.1111111111111111
] |
[
45,
77,
77,
44,
77,
46,
77,
45,
78,
77,
77,
45,
45,
45,
77,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_868"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7465/MD_4824769577492353512907465.json
| null |
{"id": "MD_4824769577492353512907465", "hash": "4824769577492353512907465197864294977021247005513520454579024847900592418173828229264169021991127195254080236458644288040504190829156961351864796919425898"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4997689303573748909747127
|
4997689303573748909747127153991486411490655660204675961935844075810735569135853118856762597511551676549091562405724755366688796493616633602078777102811186
| 2025-04-16T18:26:34
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -109.206152
|
[] |
[] | null | null | null | null | 11.719478
| null | null | null | null |
CO_1053421485403698366883614
|
10534214854036983668836145899945386085932864973314434445305860213758260516704312142280757293391643610842523296934200776613061504271706075258827836392817313
|
4631788848096548202425910922941761880638220397693663271422667196501620135438299904466140117681436445611597052241066902587529818468771287202461105959890721
|
[
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0,
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0
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[
0,
0,
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[
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[
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16.31235330825999
],
[
1.907496482724598,
2.921833225190266,
16.71362431154974
]
] |
[
true,
true,
true
] |
HIr4OPd2Pt4Rh4Ru2
|
HIr4OPd2Pt4Rh4Ru2
|
A4B4C4D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.1111111111111111,
0.2222222222222222,
0.2222222222222222,
0.1111111111111111
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44,
78,
45,
46,
45,
44,
78,
46,
45,
78,
77,
77,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_125"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8036/MD_3291157788767926878608036.json
| null |
{"id": "MD_3291157788767926878608036", "hash": "3291157788767926878608036398981101464895159195227640360969142711866221585332725039223899516468851332049024815208188911664214644103655951257781034714764955"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4993022444249013267042225
|
4993022444249013267042225705992246934724161841892954181295236435521136663455224446491949146311875599933813132609829698377221210671846811732478681909178062
| 2025-04-17T18:16:17
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -122.226148
|
[] |
[] | null | null | null | null | 14.220401
| null | null | null | null |
CO_2198691256183257473106096
|
2198691256183257473106096552491204147483406107931799713560568746811067016006938324869323764142984446433663227164150354373403044250667071121087741888662760
|
11170492321112943286963632903719297625404759564861782382239620314538612277673996264364466776513454403637318847681161392878026332591182175716962933697108533
|
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0,
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0
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0,
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4.1331599045123655,
3.9818724074564433,
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0.00061914502560803,
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1.398359014392521,
2.392758259968429,
14.165917657443945
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4.133827123798548,
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[
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16.16214513489675
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[
1.9125000968960324,
2.8993103991274745,
16.557628293974798
]
] |
[
true,
true,
true
] |
HIr5OPt3Rh5Ru3
|
HIr5OPt3Rh5Ru3
|
A5B5C3D3EF
|
[
"H",
"Ir",
"O",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.16666666666666666,
0.2777777777777778,
0.16666666666666666
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[
44,
45,
78,
45,
77,
78,
45,
44,
77,
44,
77,
77,
45,
77,
45,
78,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_795"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/2017/MD_1188822828683314145352017.json
| null |
{"id": "MD_1188822828683314145352017", "hash": "11888228286833141453520174990815435838190881689727183654876182306881738546601189243382239722047842255224200899634345524846146215089126930852860028229606062"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1009471937673002420845622
|
10094719376730024208456229679579550711232519053281150572745130426283323849876031669467920368587404440611400389852362687734334800335496584688469326317964333
| 2025-04-16T16:56:16
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -114.648907
|
[] |
[] | null | null | null | null | 8.778618
| null | null | null | null |
CO_1747894379851507706288611
|
1747894379851507706288611211231982625095202561117362279020369885325633866996132441827499574300610577979964777597551252408623358605575168425858972274260743
|
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|
[
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0,
0
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[
0,
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0
],
[
0,
0,
21.773357888078852
]
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[
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3.991072840337326,
12.001401039151263
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14.172210142724552
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2.79427211786576,
0.015936913655723077,
14.257231211131623
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[
1.389168071082487,
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14.308564867432917
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4.183252323827955,
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14.186739959252339
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[
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2.2157203143432924,
16.26464517028148
],
[
1.9551016840293918,
2.9531633278091918,
16.652625372076418
]
] |
[
true,
true,
true
] |
HIr5OPdPt4Rh4Ru2
|
HIr5OPdPt4Rh4Ru2
|
A5B4C4D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.2222222222222222,
0.1111111111111111
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[
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45,
44,
78,
45,
78,
77,
45,
46,
78,
77,
45,
44,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_302"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1291/MD_4813579235189656671451291.json
| null |
{"id": "MD_4813579235189656671451291", "hash": "4813579235189656671451291607986194722533709485817396821726097810316439900014208291011781127948216299797242735291005005480272251806056852629235839115405708"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4433266409937995553365976
|
4433266409937995553365976734317974212368733443821438826926697861804431812169066220765109051646255183210448957836044748386139755031728128623479291612105395
| 2025-04-16T17:29:10
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -87.304891
|
[] |
[] | null | null | null | null | 16.248981
| null | null | null | null |
CO_9204836714407669855802392
|
920483671440766985580239214053425363426608326570467710422320152419435523396432598387714303117531112915453701118896665017112263835899368923759420260131982
|
10107536898996147123160174790214965545528145175076508702275942292587521471093557361228488781096802819958890852127309252534779891314142431387521397220058135
|
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0
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[
0,
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[
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1.6068481264631849,
12.040735849708636
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1.359833134868892,
3.9670522308165106,
12.04330066719708
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4.147561871470776,
4.001450451935502,
11.9860916651287
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0.016519945494261657,
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14.291120656263432
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2.7766614868432247,
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14.286347559108291
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[
1.4080347618493008,
2.4263823568569918,
14.31596873866808
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4.1647014831582965,
2.4082119546963106,
14.314444176157197
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1.2229119170275926,
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16.32455960254335
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[
1.9357828528722576,
2.884630302843903,
16.717808292883166
]
] |
[
true,
true,
true
] |
HIr2OPd7Pt3Rh3Ru
|
HIr2OPd7Pt3Rh3Ru
|
A7B3C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.3888888888888889,
0.16666666666666666,
0.16666666666666666,
0.05555555555555555
] |
[
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77,
46,
78,
46,
46,
78,
46,
44,
45,
46,
46,
78,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_69"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6567/MD_9826163956563174668356567.json
| null |
{"id": "MD_9826163956563174668356567", "hash": "982616395656317466835656781807284024433826158368887998036523335545133786169870107974264421158663592936936345533772255198462899518819821056964317741716834"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4433648666518941490598150
|
4433648666518941490598150248937414467366193457366998472874027768205765660947335965171195911036848936404336362221941559165223109570362831410797854565384048
| 2025-04-17T18:37:27
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -120.494083
|
[] |
[] | null | null | null | null | 19.007173
| null | null | null | null |
CO_3575337446823475212271527
|
3575337446823475212271527723837352671008291191174042495236595544246114972427036153517440825706645270631985164746925363866594465366077861788962129760315221
|
9950115377781977659019466241521190752579361183605006957009161319796175780063819415053750340632467610677712161589413253593493547724360505754564168654394727
|
[
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[
0,
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0
],
[
0,
0,
21.773357888078852
]
] |
[
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[
0.062061195224698176,
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11.907925450731563
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2.706280986762879,
1.6258631997395385,
11.915668472811376
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[
1.390632225199855,
3.992875852414485,
11.88568935608974
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[
4.152146314833966,
3.9872370390852514,
11.910781243970058
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[
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0.022417584225074193,
14.065190736485595
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2.7969929912885467,
0.03270102132498718,
14.068696984814256
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[
1.4052824802701644,
2.420064053500286,
14.222353273238793
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4.167479563312856,
2.4206083776681875,
14.148574692361207
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[
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2.2451982332715144,
16.261013621403677
],
[
1.8629771624330385,
2.9359348123147195,
16.6630596569575
]
] |
[
true,
true,
true
] |
HIr3OPd2PtRh3Ru7
|
HIr3OPd2PtRh3Ru7
|
A7B3C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.16666666666666666,
0.3888888888888889
] |
[
44,
45,
77,
77,
44,
78,
44,
44,
44,
44,
77,
44,
45,
45,
46,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_205"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/0657/MD_1184197510243211045030657.json
| null |
{"id": "MD_1184197510243211045030657", "hash": "11841975102432110450306570899932949060571408972987699974501923857616704324046865311674897976435225117847019762515360576449967551193241861502856126225421526"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4441996367539335343176867
|
4441996367539335343176867154176906723601694856742574721382213445661839162120746626563516273448081475810688339354647596309131757474459573558943013213676305
| 2025-04-16T16:08:10
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -108.371527
|
[] |
[] | null | null | null | null | 6.736352
| null | null | null | null |
CO_2143501013855534074745284
|
214350101385553407474528411685392564837618343365538270345885060722611370328017999289367000949302354686592419628500828152734971123132640770367453061639042
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0,
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0,
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[
1.931191914607749,
2.9026180108008672,
16.68294430022667
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[
true,
true,
true
] |
HIr3OPd3Pt4Rh2Ru4
|
HIr3OPd3Pt4Rh2Ru4
|
A4B4C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.16666666666666666,
0.2222222222222222,
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78,
46,
44,
46,
77,
77,
78,
45,
45,
78,
44,
44,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_206"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/7736/MD_8625311358320426845807736.json
| null |
{"id": "MD_8625311358320426845807736", "hash": "8625311358320426845807736253778717664584455460889016520790527004649193579069662398717546749935446524146029876897807599362327762744433743041420211144108333"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1010600902500759348687676
|
1010600902500759348687676700230635329436403100435829746274976646553539294590255377377203059918697867645652102829967567667899420918178265802202473070876443
| 2025-04-16T16:30:52
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -105.797567
|
[] |
[] | null | null | null | null | 5.453984
| null | null | null | null |
CO_1110015779537904273004025
|
11100157795379042730040259584121017766312945349740591417031326776096035489128224333888250866775879750348947058126664383794024282675807989244539382598213693
|
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[
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0,
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16.298547159045377
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[
2.0248197301635598,
2.4763735666388507,
16.77576731491464
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] |
[
true,
true,
true
] |
HIr2OPd3Pt4Rh3Ru4
|
HIr2OPd3Pt4Rh3Ru4
|
A4B4C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.16666666666666666,
0.2222222222222222,
0.16666666666666666,
0.2222222222222222
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[
45,
44,
78,
45,
46,
78,
46,
77,
78,
78,
45,
44,
77,
44,
44,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_473"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/5540/MD_3584650290028107269915540.json
| null |
{"id": "MD_3584650290028107269915540", "hash": "3584650290028107269915540592165908025948868735193618112207875996100430460405639875911077503684499940341825931586715561728630182243583504177367935119708593"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1010995772549064353747799
|
10109957725490643537477990147100551270946510789581836290908173514844736716644799056834336507579347255326497023467361215730089124101252842263121303656313528
| 2025-04-16T17:10:53
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -89.702228
|
[] |
[] | null | null | null | null | 22.961886
| null | null | null | null |
CO_1239841482997243416035449
|
12398414829972434160354492024404945482420486476683428135845531823306474795351938244669228402990102146551302933080959505961588064581322766468452113719069654
|
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0,
0
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[
0,
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0
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[
0,
0,
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[
[
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7.5
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14.226200269627586
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16.587848380579224
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[
1.9278541055511962,
2.965375071028321,
16.925280633537337
]
] |
[
true,
true,
true
] |
HIrOPd6Pt6Ru3
|
HIrOPd6Pt6Ru3
|
A6B6C3DEF
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.3333333333333333,
0.3333333333333333,
0.16666666666666666
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[
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78,
46,
46,
78,
44,
46,
78,
78,
46,
78,
77,
46,
78,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_741"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8118/MD_9398068386223505606628118.json
| null |
{"id": "MD_9398068386223505606628118", "hash": "939806838622350560662811850769411173938231198223412112405802599102091729282510626401202597518218721762819871912970994295965943559549635788984294502011844"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1010107873531263542612007
|
10101078735312635426120075809465281552169299907911720235097955375476512279210268231509700190703217382831353656870860716797384313889967234467940364198583064
| 2025-04-16T21:51:00
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -105.430946
|
[] |
[] | null | null | null | null | 5.677845
| null | null | null | null |
CO_1051254789068226981720951
|
10512547890682269817209518032578406112137883749902268671140940339248148416681628321317327947085383994844108179070288206890059396878040305060684336714673948
|
4810570039848447361883791047508390487503671835760926083010880243001884800892603961953784902527478889863941355124040200175611728974702389020973032596926494
|
[
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0
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[
0,
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0
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[
0,
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21.773357888078852
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[
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1.3833273012535139,
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4.1469567739488005,
4.0254519778497135,
12.016910706821237
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[
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14.341891090917748
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2.7486817424787455,
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[
1.4016613338553527,
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14.153176263223212
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4.152514633735664,
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16.26622274002838
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[
3.309310423612387,
0.5625127943360089,
16.660905188173825
]
] |
[
true,
true,
true
] |
HIr5OPd4Pt3Rh2Ru2
|
HIr5OPd4Pt3Rh2Ru2
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.2222222222222222,
0.16666666666666666,
0.1111111111111111,
0.1111111111111111
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[
46,
77,
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77,
78,
46,
77,
77,
44,
45,
78,
46,
46,
44,
45,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_41"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1568/MD_4950698692346634962501568.json
| null |
{"id": "MD_4950698692346634962501568", "hash": "4950698692346634962501568971998076208602582119795913008671822787574212030368309352164678604541210505395948449758937124552469578977051176669648747064627881"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1010483619754574929137170
|
10104836197545749291371706990064479017460055403180748910205130805610438596556856863248747906967974372007340576777463490857120760911507433993182447788278548
| 2025-04-16T17:42:42
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -95.591794
|
[] |
[] | null | null | null | null | 16.039596
| null | null | null | null |
CO_1135822523560023076202862
|
11358225235600230762028623005200065928815634987075955067090117384629182241161955281271363770826971868550790543414170356342109689339294910094619098225282942
|
12921667632528233782610046257395889157325559062298556753767787711066729999582063494751435170333231992418759421476857929676002367806404010404984982416588586
|
[
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0,
0
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[
0,
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0
],
[
0,
0,
21.773357888078852
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] |
[
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1.3947572407658886,
3.994365444647657,
11.942954077749933
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[
4.143577568724964,
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14.185500678852287
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[
1.3930098251088667,
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14.313179244086125
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4.139250597895801,
2.415859579898606,
14.098783603234853
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[
1.2542245015708764,
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16.30343270231691
],
[
1.9182451229592579,
2.9422474836426953,
16.670377652220868
]
] |
[
true,
true,
true
] |
HIr2OPd5Pt3Rh5Ru
|
HIr2OPd5Pt3Rh5Ru
|
A5B5C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.2777777777777778,
0.16666666666666666,
0.2777777777777778,
0.05555555555555555
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[
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77,
45,
45,
46,
78,
45,
45,
44,
78,
78,
45,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_584"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/0357/MD_3295777592440452930640357.json
| null |
{"id": "MD_3295777592440452930640357", "hash": "3295777592440452930640357167197975720307086649847593237505318261751983731565610505196431152055061799016564175198391981194402276592819053392070703650690268"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4452246571730930650555920
|
4452246571730930650555920324029930023175913528406291355965335074538543186104884882738737415181505886648684899830093702073509148855840642183805186200803903
| 2025-04-16T20:44:11
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -105.795131
|
[] |
[] | null | null | null | null | 20.935179
| null | null | null | null |
CO_8966885312376027187203853
|
8966885312376027187203853665173119848574569801236051560649106789435353965607018387405686969874161267497784905530440570405302460573140577328508697612660072
|
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|
[
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0,
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0
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[
0,
0,
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[
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[
1.9294013077814018,
2.867020296293911,
16.742334761522393
]
] |
[
true,
true,
true
] |
HIr2OPd3Pt4Rh3Ru4
|
HIr2OPd3Pt4Rh3Ru4
|
A4B4C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.16666666666666666,
0.2222222222222222,
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0.2222222222222222
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78,
45,
46,
44,
44,
45,
45,
78,
46,
44,
46,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_651"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/5472/MD_7755545851567868492505472.json
| null |
{"id": "MD_7755545851567868492505472", "hash": "7755545851567868492505472235452755077728408605662965666807870940577138904370783411679828961913910287141967883421960815246455351754844965140137399837506748"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4452063984213566166848776
|
4452063984213566166848776023264474958404471262824080114955558377022080683930236279622630518013079724271639576720217347091934756574139704257304318800313239
| 2025-04-16T21:43:16
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -113.374682
|
[] |
[] | null | null | null | null | 8.915518
| null | null | null | null |
CO_1142111588308239839772463
|
11421115883082398397724631771052096010154852187564682916599955904466827864370370385835866933550796454806882672459346892165655843381024007551945724134167679
|
13125070607482001060391538306008627057680609960403535884178675149849845565430615681436338873507631433109556467001008515970325303550574845656514976504538961
|
[
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0,
0
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[
0,
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0
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[
0,
0,
21.773357888078852
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[
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16.26359883635083
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[
0.3732337075418728,
0.8176306849657348,
16.58644652485231
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] |
[
true,
true,
true
] |
HIr3OPdPt4Rh5Ru3
|
HIr3OPdPt4Rh5Ru3
|
A5B4C3D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.2777777777777778,
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[
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78,
77,
44,
45,
77,
78,
45,
45,
78,
45,
77,
45,
78,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_35"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7918/MD_5897509229027901299867918.json
| null |
{"id": "MD_5897509229027901299867918", "hash": "5897509229027901299867918338000496208064287714256081597747305354047045100568718232864420707561729830294383222687435859495592863907717413488593464237936157"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1012466609012770448596388
|
10124666090127704485963883536667914621993221981007216104585709508328434247524522658893268923456074054040043259856223764304984198841516135339820890243364899
| 2025-04-16T18:22:38
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -113.551617
|
[] |
[] | null | null | null | null | 18.542326
| null | null | null | null |
CO_8371928205982917307764638
|
8371928205982917307764638456727630606946593642296683609400610745191109697084846050794979317272446979907955316689618940406751928283122404530863828825690819
|
8500136678997155967758386616883143934339373605212964493606601548066577507665119889365991887629812958763638943352721547985133477320980759060598800471427670
|
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0
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[
0,
0,
21.773357888078852
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[
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16.36158955811081
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[
1.9451158023677646,
2.7581512328703908,
16.760576098658206
]
] |
[
true,
true,
true
] |
HIr5OPd2Pt3Rh3Ru3
|
HIr5OPd2Pt3Rh3Ru3
|
A5B3C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.1111111111111111,
0.16666666666666666,
0.16666666666666666,
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] |
[
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44,
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44,
46,
77,
45,
77,
78,
44,
45,
78,
77,
45,
78,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_616"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4455/MD_1202950456831061187804455.json
| null |
{"id": "MD_1202950456831061187804455", "hash": "12029504568310611878044555779961834644350386675930873157977371038047199418389337373854456348131667538640728954828696355508416970936333277298178457591360512"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1012429458575153060792235
|
10124294585751530607922357668276611228462372962464297288411506870707443195818027202007272103030397179089559280839413838574915993568654613320002933399908376
| 2025-04-16T21:57:13
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -110.546568
|
[] |
[] | null | null | null | null | 13.080359
| null | null | null | null |
CO_7079544939099574302943168
|
7079544939099574302943168153991847265046824558127243739768365012157790246496915355265416192037443367969104575846425840061693305915322379766278147129280344
|
2468661332401989744261225926980899174612098785512776473997494106681838836993528460334459531614394066539949704239996795012003363609774281395152550796704989
|
[
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0
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[
0,
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0
],
[
0,
0,
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[
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4.132745855454386,
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14.064552130189025
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16.104956601803195
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[
1.8693214378630076,
2.9077134664359736,
16.529162056983544
]
] |
[
true,
true,
true
] |
HIrOPd2Pt2Rh7Ru4
|
HIrOPd2Pt2Rh7Ru4
|
A7B4C2D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.1111111111111111,
0.1111111111111111,
0.3888888888888889,
0.2222222222222222
] |
[
45,
78,
45,
78,
45,
44,
77,
45,
44,
44,
44,
46,
45,
45,
45,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_427"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/8473/MD_6835905378241438075418473.json
| null |
{"id": "MD_6835905378241438075418473", "hash": "6835905378241438075418473212929216792544455882696896971151755105458850821303725159667670679201989571707597024498550829307352269880827100408858049508870849"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1012427680998908322302560
|
10124276809989083223025605229627342676136643447961103258547893221246704369690202161155714896294902643409990341333068063877077007012304975351752713087842225
| 2025-04-16T18:38:16
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -99.549879
|
[] |
[] | null | null | null | null | 15.917994
| null | null | null | null |
CO_9836105829946238986273850
|
9836105829946238986273850088047779899429123650286197476896399336134804181131663732803676338566394450561645371966107902965209070905560695681882850417736428
|
4454257858578072723917149559394503876303689744083806012540847692290309492142594098510988164438429062287448204324988531910659825074504392159882671010437936
|
[
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0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
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],
[
1.900335811508659,
2.90800152060498,
16.68800314281512
]
] |
[
true,
true,
true
] |
HIr2OPd3Pt6Rh4Ru
|
HIr2OPd3Pt6Rh4Ru
|
A6B4C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.16666666666666666,
0.3333333333333333,
0.2222222222222222,
0.05555555555555555
] |
[
78,
45,
45,
78,
77,
45,
78,
46,
78,
44,
78,
77,
46,
46,
78,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_575"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4678/MD_4791984663135407345374678.json
| null |
{"id": "MD_4791984663135407345374678", "hash": "479198466313540734537467852861052313581271259918188135319289971483943087314362537762365036580140650553688041287235722822321937293748367350894407661834743"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1012670539074494227822955
|
10126705390744942278229559525536104047454569414310164617733024760408506125138823990165925075507361129966450081534864094822395330896040445700875210756326821
| 2025-04-16T18:14:35
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -107.331155
|
[] |
[] | null | null | null | null | 14.431962
| null | null | null | null |
CO_5574527853953233402507940
|
5574527853953233402507940860043273946298553185539824261510642762905827034648242268450375848552661758080152109773673419984465316443415808816980854939980949
|
10539083999250940744126618745967313837421660845309181136347325722997260124501034785679598079107277848270609264754268784922506497286270499254268439393509142
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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[
2.765211778508113,
0,
7.5
],
[
1.3826058892540565,
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7.5
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[
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7.5
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[
1.3826058892540565,
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[
4.147817667762169,
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[
0,
3.192991529375965,
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],
[
2.765211778508113,
3.192991529375965,
9.757785962692951
],
[
0.009846946215485515,
1.5741147151055268,
11.998500388386137
],
[
2.74669071527546,
1.5906696304336874,
11.968427812472068
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[
1.4019950086321766,
3.948525962803044,
12.000152028216814
],
[
4.147987281681263,
3.995675574684073,
11.950755959697524
],
[
-0.0013294424071568878,
0.0033900886275562954,
14.357685865959585
],
[
2.772284250748112,
0.03138635621884243,
14.146421657299078
],
[
1.4475516640354829,
2.4107306262156487,
14.36054018670767
],
[
4.118139958723092,
2.400894872579995,
14.245108981011658
],
[
1.1992486074078803,
2.361193214575526,
16.32437012656429
],
[
1.9377523908043455,
2.8765353613828997,
16.733674298261203
]
] |
[
true,
true,
true
] |
HIr3OPd2Pt5Rh4Ru2
|
HIr3OPd2Pt5Rh4Ru2
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.1111111111111111,
0.2777777777777778,
0.2222222222222222,
0.1111111111111111
] |
[
44,
78,
78,
77,
45,
77,
45,
44,
78,
45,
78,
46,
46,
77,
45,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_335"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/8321/MD_8396591594519573918858321.json
| null |
{"id": "MD_8396591594519573918858321", "hash": "8396591594519573918858321526532400398571783181732879782742276877872682723792665077179390481978089879183710331539531934533481828331449804125868581083745062"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1050459542475958088899559
|
10504595424759580888995590243483601871920456047751867556197384168633334043798918569981280430173820921179965162026049251926092366149898029932248803798814998
| 2025-04-16T21:43:25
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -92.509205
|
[] |
[] | null | null | null | null | 19.31146
| null | null | null | null |
CO_1294002545510570650081664
|
1294002545510570650081664082253606068152485538280512861800274635226559253601480676519821318322419675703103716961978646720135952138237767758656657902814416
|
7827780107780535040709638058553071752440520104774655052246115005390846474726477544401580317236271093166353973688808493989879344846001229730662057350602841
|
[
[
5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
],
[
2.765211778508113,
0,
7.5
],
[
1.3826058892540565,
2.394743647031974,
7.5
],
[
4.147817667762169,
2.394743647031974,
7.5
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[
1.3826058892540565,
0.7982478823439912,
9.757785962692951
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[
4.147817667762169,
0.7982478823439912,
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[
0,
3.192991529375965,
9.757785962692951
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[
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3.192991529375965,
9.757785962692951
],
[
-0.014420914662845499,
1.6122842909322934,
12.00367816823417
],
[
2.7555254892883414,
1.6227075273823937,
11.996672625976421
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[
1.3673751045298783,
3.9825570510712396,
12.032222574248523
],
[
4.1171563230560855,
4.011982177589742,
12.010819771476257
],
[
-0.12873081331810282,
0.010465630405331841,
14.126205792250547
],
[
2.8653159799849997,
0.018734152294811998,
14.128525435890374
],
[
1.3595883338279389,
2.464138927238838,
14.500201822385693
],
[
4.1301163505197955,
2.4273634538277773,
14.134700105976854
],
[
1.2330337604284891,
1.9069715376788225,
16.457712354388644
],
[
1.6104205589935399,
2.6701163871480382,
16.960585712779654
]
] |
[
true,
true,
true
] |
HIrOPd7PtRh3Ru4
|
HIrOPd7PtRh3Ru4
|
A7B4C3DEFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.3888888888888889,
0.05555555555555555,
0.16666666666666666,
0.2222222222222222
] |
[
46,
46,
46,
46,
45,
45,
45,
77,
46,
46,
78,
44,
44,
44,
46,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_405"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/0511/MD_4850208454642618720110511.json
| null |
{"id": "MD_4850208454642618720110511", "hash": "4850208454642618720110511534847010327914978620983186216512098452970907177920573405345744229728385406298264618017150090106631567685064902403579740839109614"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1050733256241862151488615
|
10507332562418621514886158078337891053777434818061803538650273944507785317518906527480253003481025276622012947486467454943165928114538303502065763987631364
| 2025-04-16T16:10:07
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -107.698639
|
[] |
[] | null | null | null | null | 17.254641
| null | null | null | null |
CO_2649500563584328721347270
|
2649500563584328721347270739781243353592748548621875232802162106183287340090990466355398120854221175607086908086530883553363178456176560963738226012932130
|
10294002969003334975709407445850871587807455930576356736324554942392518861727385161723404726975397392568550496709518005439184973953301950490927381343523959
|
[
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5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
],
[
2.765211778508113,
0,
7.5
],
[
1.3826058892540565,
2.394743647031974,
7.5
],
[
4.147817667762169,
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7.5
],
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1.3826058892540565,
0.7982478823439912,
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[
4.147817667762169,
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[
0,
3.192991529375965,
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[
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3.192991529375965,
9.757785962692951
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[
0.017978025498301707,
1.5863054761789295,
12.061502678602931
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[
2.838329251309561,
1.596186015909462,
12.035512356692648
],
[
1.3674909418892165,
3.948031441788128,
12.05837453251785
],
[
4.096704390447341,
3.9882974770843065,
12.015219859305303
],
[
0.007293020062381604,
-0.019798860238052204,
14.36410721661234
],
[
2.863756116825188,
0.0054085484418620496,
14.155665797120607
],
[
1.4286805700112402,
2.3787239786758247,
14.511675933422703
],
[
4.084141200133893,
2.420072898010785,
14.165139314600586
],
[
1.2206134590538134,
2.2824467201183687,
16.514901672015945
],
[
1.8576690064836334,
2.9465923129479195,
16.875308654566386
]
] |
[
true,
true,
true
] |
HIr5OPd3Pt4Rh2Ru2
|
HIr5OPd3Pt4Rh2Ru2
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.16666666666666666,
0.2222222222222222,
0.1111111111111111,
0.1111111111111111
] |
[
77,
44,
78,
77,
78,
77,
78,
45,
46,
45,
46,
77,
46,
77,
78,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_808"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6388/MD_3599287487283165760066388.json
| null |
{"id": "MD_3599287487283165760066388", "hash": "3599287487283165760066388955812851120497667193991733891402096417888026964609071367746062500311520538833346881971526471340214149746045473170178600301241625"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1014730322125922222360914
|
10147303221259222223609149974464519393463270771000193646419400285239839097525453837514231833523110958939904094006793446886760903900415883707284995253628397
| 2025-04-16T15:40:09
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -119.664356
|
[] |
[] | null | null | null | null | 10.566157
| null | null | null | null |
CO_2718718228072627882408193
|
2718718228072627882408193650681956633454959171669565207211026359818447144217485134875416987476416793479080717786813320870476924339174877234800945549276935
|
8119114658107797279900029691923914387727296553340014567319284663880963690499782532305523952733783136563763373506345749642050220029113389109276046357642149
|
[
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5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
],
[
2.765211778508113,
0,
7.5
],
[
1.3826058892540565,
2.394743647031974,
7.5
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[
4.147817667762169,
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7.5
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[
1.3826058892540565,
0.7982478823439912,
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[
4.147817667762169,
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[
0,
3.192991529375965,
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[
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3.192991529375965,
9.757785962692951
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[
0.01919836461130909,
1.626339991939289,
11.968174556599225
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[
2.713510278151459,
1.5762901765396644,
12.011857109848727
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[
1.4260589182636343,
3.96522736307919,
11.971235033629863
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[
4.151904620342877,
3.9933549190495206,
11.92379157422822
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[
-0.012974123704291579,
-0.008171981451677385,
14.245679665929677
],
[
2.7830250997361654,
-0.0019612409240353746,
14.119219699777931
],
[
1.4027421737764056,
2.407602134201396,
14.295756046373224
],
[
4.0823324945203225,
2.386537784053495,
14.14340221877122
],
[
1.3050350306933192,
2.3200440019975512,
16.2539976842492
],
[
1.9683760267485242,
2.9341806865359086,
16.65779297332211
]
] |
[
true,
true,
true
] |
HIr6OPdPt4Rh2Ru3
|
HIr6OPdPt4Rh2Ru3
|
A6B4C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.3333333333333333,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.1111111111111111,
0.16666666666666666
] |
[
78,
77,
78,
77,
77,
77,
44,
45,
78,
44,
45,
46,
78,
77,
44,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_293"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/5486/MD_6955310760123841856955486.json
| null |
{"id": "MD_6955310760123841856955486", "hash": "6955310760123841856955486399712479625768084705732267402255378747001550660389862288096932474940773237994191835630210253009363548084654244323321488303456814"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1013331085494707463239526
|
1013331085494707463239526566182442681591098021344274880238383961711597804426561674935295378068809558865193379202180794543713817927858475258183427448663997
| 2025-04-16T15:44:09
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -114.89074
|
[] |
[] | null | null | null | null | 7.353697
| null | null | null | null |
CO_8177826547018906241748959
|
8177826547018906241748959510471452593348867778837405226254628140432984533161978958049627304019195979143945159987567237423377997992779483496672159740011662
|
10440017350766157969884379754555428682647964713321322461325121437623805272389550702739151943324056033244532068296437445298609961060777930861233541780565835
|
[
[
5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
],
[
2.765211778508113,
0,
7.5
],
[
1.3826058892540565,
2.394743647031974,
7.5
],
[
4.147817667762169,
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7.5
],
[
1.3826058892540565,
0.7982478823439912,
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[
4.147817667762169,
0.7982478823439912,
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[
0,
3.192991529375965,
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[
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[
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1.6241576007681955,
11.978592611927981
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[
2.792658926156516,
1.6141205350648051,
11.997741584064084
],
[
1.3593666811273788,
3.9813796848277185,
11.989846947405175
],
[
4.156038111959528,
3.997313890414865,
11.966745540450017
],
[
0.021722638833035178,
0.015163653317803177,
14.297009641367785
],
[
2.861229080257806,
0.024323643265531724,
14.103866714689289
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[
1.4370305074975243,
2.401263209871793,
14.178616019556536
],
[
4.139559439901601,
2.390158320712638,
14.088501863977822
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[
1.2008911929049733,
2.2861485260583825,
16.157897187886263
],
[
1.848777668352664,
2.9004063880936712,
16.58246777777677
]
] |
[
true,
true,
true
] |
HIr5OPd2Pt3Rh3Ru3
|
HIr5OPd2Pt3Rh3Ru3
|
A5B3C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.1111111111111111,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666
] |
[
77,
78,
46,
44,
78,
45,
45,
45,
44,
77,
78,
77,
46,
77,
77,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_736"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2284/MD_7378505603004222390222284.json
| null |
{"id": "MD_7378505603004222390222284", "hash": "7378505603004222390222284902523599314070778468534339318267985688106999900237861099914863852729083294672297955840720443594797114029610269245626973824011634"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1013627172502529668587701
|
10136271725025296685877018533715733812240816908860604345438456782807112801849408603848205510903760343083962578376946865342160672151994923334546579167596802
| 2025-04-16T20:16:51
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -124.169997
|
[] |
[] | null | null | null | null | 13.054925
| null | null | null | null |
CO_8752409697262914283353752
|
875240969726291428335375210092232240761115604674932779707270298692949529890931701151550878329461591204427057194783371708064072168657960746339595667885211
|
13178658316074534585033873953027352171805581121638630953727824498221951569328833701849141328932519865587065077053162425743111805293502759878002865556784932
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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[
2.765211778508113,
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[
1.3826058892540565,
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[
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[
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[
2.7255570108976968,
1.5963543153511641,
11.999683885941343
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[
1.387280760908676,
3.9569649803591047,
11.966209207592962
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[
4.218829769140396,
3.969906646328203,
11.920842906641296
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[
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14.112888384310892
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2.798457845906136,
0.0010834804734368036,
14.264064314849582
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[
1.3769083471123422,
2.414388824019621,
14.363888386096317
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[
4.191370681340755,
2.4236102295337845,
14.131778872374115
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[
1.2668186543554674,
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16.33386002055378
],
[
1.8973119289078757,
2.93871130137022,
16.710507608830465
]
] |
[
true,
true,
true
] |
HIr9OPd2PtRhRu3
|
HIr9OPd2PtRhRu3
|
A9B3C2DEFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.5,
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.05555555555555555,
0.16666666666666666
] |
[
44,
77,
77,
45,
77,
77,
44,
77,
44,
46,
46,
77,
77,
78,
77,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_528"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2329/MD_6317324931616846920652329.json
| null |
{"id": "MD_6317324931616846920652329", "hash": "6317324931616846920652329089054558675567155397836568771234370600388430620687132058041757060469371281288097599232931022123147894202259006903786947126876127"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1013660913952519642955026
|
10136609139525196429550261881817668378794819440065150545639484150640957409677524045707946549363388804164091510978629895026083193984611105635826878964576261
| 2025-04-16T16:10:41
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -97.798436
|
[] |
[] | null | null | null | null | 20.405966
| null | null | null | null |
CO_1055131026835351923782669
|
10551310268353519237826696259080885875938066473405907323038796339777613786784373201771339156247252250037411645396502905995370324488824563503733090108146204
|
214642577928455944641932793602468530970390573855140651519861634948440953545382895627567298250577819547590008977445539147078675789287694167023522175522627
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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[
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[
0.02861289258942368,
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11.948198517758476
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[
2.7666083304268705,
1.6245777647855744,
11.967510180062064
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1.380483012737089,
4.008531074850828,
11.9281954052828
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[
4.1741595901916035,
3.958565337231403,
11.968921091377378
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[
0.03591423278052772,
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14.222139074060586
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[
2.8149303993188908,
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14.141847571540959
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[
1.4212485273776767,
2.3889711789142787,
14.31934503010255
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[
4.179943618133663,
2.4006959907686296,
14.262327658355746
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[
1.2201785273738044,
2.287469276990917,
16.331371854902343
],
[
1.875909132081108,
2.9251553266248322,
16.707901142871226
]
] |
[
true,
true,
true
] |
HIr3OPd6Pt2Rh2Ru3
|
HIr3OPd6Pt2Rh2Ru3
|
A6B3C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.3333333333333333,
0.1111111111111111,
0.1111111111111111,
0.16666666666666666
] |
[
45,
77,
44,
46,
44,
46,
78,
77,
45,
46,
77,
44,
46,
78,
46,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_457"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8255/MD_3196288434430954541908255.json
| null |
{"id": "MD_3196288434430954541908255", "hash": "3196288434430954541908255247843086475992197815355563355472729523978019703079822960760833032722450078908532166677262779284646073294256815395813952477578152"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1013924849664470581095808
|
10139248496644705810958080743663008386602757906393511907672664828695529740737570574681129780266967664735743930811006943722403899660555275166466620145208843
| 2025-04-16T21:21:36
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -119.976526
|
[] |
[] | null | null | null | null | 15.36491
| null | null | null | null |
CO_1060913074620297963098837
|
10609130746202979630988371162544737675896915540815667063788923736444995588796745212671212810500951299378910411396467987167045551313593472491580009302384962
|
5851651519716499374956381841667725524488750438795434303360712593662634303665624518603305886146674533691467601114664685934455678715617716566644328066584496
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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2.765211778508113,
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[
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[
0.01848480567585436,
1.591989440522124,
11.90640141583823
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[
2.7250503165837197,
1.5831670500482915,
11.90635169678548
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[
1.3892074031884434,
3.971686211771121,
11.947213528978727
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[
4.150016573757716,
3.998601361411867,
11.913682067659542
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[
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0.016635724281659634,
14.23147339033556
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[
2.776144154599227,
0.01859988913803488,
14.07613935852012
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[
1.413817000640967,
2.415118116504247,
14.178049697556759
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[
4.110276362085768,
2.3983474059082326,
14.17033464757507
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[
1.1965260538578437,
2.3389523046148475,
16.160131687027548
],
[
1.9465837703956625,
2.8430570817073604,
16.560801566572152
]
] |
[
true,
true,
true
] |
HIr6OPdPt2Rh5Ru2
|
HIr6OPdPt2Rh5Ru2
|
A6B5C2D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.3333333333333333,
0.05555555555555555,
0.05555555555555555,
0.1111111111111111,
0.2777777777777778,
0.1111111111111111
] |
[
78,
45,
45,
44,
44,
77,
45,
77,
77,
77,
77,
45,
46,
77,
45,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_558"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8668/MD_2906097173434528173518668.json
| null |
{"id": "MD_2906097173434528173518668", "hash": "2906097173434528173518668197630891674461512808657023782686846797642193625278149083027624614032798713542762337022801413543608129099145669297878926316386532"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4523408543689978099570382
|
4523408543689978099570382175680475146591869948512743791082721462752441323227015306371459700858815390388378143154226649865812150324780577006866276208888120
| 2025-04-16T21:30:02
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -97.919366
|
[] |
[] | null | null | null | null | 12.235125
| null | null | null | null |
CO_4093826999522330579232703
|
4093826999522330579232703089494972791890414594392642638329177710255356078665955409218774437490468684841423099069942132628129412199960454116559732128396741
|
5662084853187720930857813728765299353916900849593391343049962659811938832098141120184770021879935207979556689316736790491224377075343486979734315949110988
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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[
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[
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[
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[
0.0039957905600413075,
1.6060898388079912,
11.999886680347304
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[
2.7475737750748292,
1.5919891764078447,
12.038417722871356
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[
1.3974989821527355,
3.999250132104305,
12.03807592426994
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[
4.1106518878979825,
3.9959556449341194,
12.038010148263037
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[
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0.013765258801979532,
14.20424240297395
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[
2.7908163022701578,
0.059487288553538374,
14.183587501817335
],
[
1.3879567017279508,
2.427289654165682,
14.295130483993237
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[
4.135526887417542,
2.414133578684716,
14.186356424357035
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[
1.2968475500189667,
2.23118429819603,
16.28412954702984
],
[
1.9292136472056391,
2.8803648694937705,
16.680560456946132
]
] |
[
true,
true,
true
] |
HIrOPd3Pt5Rh6Ru
|
HIrOPd3Pt5Rh6Ru
|
A6B5C3DEFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.16666666666666666,
0.2777777777777778,
0.3333333333333333,
0.05555555555555555
] |
[
78,
78,
45,
46,
77,
78,
78,
46,
46,
44,
78,
45,
45,
45,
45,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_236"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6201/MD_8124829883383701315936201.json
| null |
{"id": "MD_8124829883383701315936201", "hash": "8124829883383701315936201279187028657161576396160185237249581592706981854451408603940743710257142659323164348505754506968045147462554212363148286751857277"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4528774622509013631268178
|
4528774622509013631268178555822791727170279183244515394453100842614923892415959749885087932403624715071729479446658703918905907520236208054455668212133551
| 2025-04-16T20:19:02
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -107.589515
|
[] |
[] | null | null | null | null | 6.926897
| null | null | null | null |
CO_5683321359324057701913751
|
5683321359324057701913751820747370186065214683753584304976050931307955431469030454560524579238425172580796895123865733879596734937369800544571274486076291
|
4343634101397507579197525994238103078092746413630417961533975077815769769305978475933033648499404046158873486104701165609284438101827453040527290164689044
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
],
[
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],
[
1.3826058892540565,
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[
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],
[
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[
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[
0,
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DS_osavzsrz5mgf_0
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HIr3OPdPt4Rh5Ru3
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HIr3OPdPt4Rh5Ru3
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DS_osavzsrz5mgf_0
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GPAW
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DFT-rPBE
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HIr5OPd6Pt2Ru3
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| 2025-04-16T16:08:33
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DS_osavzsrz5mgf_0
| 1
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GPAW
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DFT-rPBE
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HIrOPd2Pt4Rh5Ru4
|
HIrOPd2Pt4Rh5Ru4
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A5B4C4D2EFG
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data/MD/7637/MD_6846709538870588392517637.json
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data/MD/9127/MD_6347512605251463982949127.json
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|
End of preview. Expand
in Data Studio
Cite this dataset
Batchelor, T. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., and Rossmeisl, J. JARVIS AGRA OH. ColabFit, 2023. https://doi.org/10.60732/4db2a2e7
Cite this dataset
Batchelor, T. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., and Rossmeisl, J. JARVIS AGRA OH. ColabFit, 2023. https://doi.org/10.60732/4db2a2e7This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_osavzsrz5mgf_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS AGRA OH
Description
The JARVIS_AGRA_OH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the training set for the oxygen reduction reaction (ORR) dataset from Batchelor et al., as used in the automated graph representation algorithm (AGRA) training dataset: a collection of DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. Bulk calculations were performed with k-point = 8 x 8 x 4. Training adsorption energies were calculated on slabs, k-point = 4 x 4 x 1, while testing energies used k-point = 3 x 3 x 1. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Thomas A.A. Batchelor, Jack K. Pedersen, Simon H. Winther, Ivano E. Castelli, Karsten W. Jacobsen, Jan Rossmeisl
Publication
https://doi.org/10.1016/j.joule.2018.12.015
Original data link
https://figshare.com/ndownloader/files/41923284
License
CC-BY-4.0
Number of unique molecular configurations
877
Number of atoms
15786
Elements included
H, Ir, O, Pd, Pt, Rh, Ru
Properties included
energy, adsorption energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Size of downloaded dataset files:
738 kB
Size of the auto-converted Parquet files:
738 kB
Number of rows:
1,755