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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
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int32 | nperiodic_dimensions
int32 | dimension_types
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list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 2025-04-16T21:28:46
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DS_osavzsrz5mgf_0
| 1
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GPAW
|
DFT-rPBE
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[] |
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CO_8984357350329541208110134
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HIr6OPd3PtRh3Ru3
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HIr6OPd3PtRh3Ru3
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A6B3C3D3EFG
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0,
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0
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data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/9318/MD_9714892420595141831269318.json
| null |
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PO_1001294635908122716368858
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| 2025-04-16T17:44:53
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DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -109.910776
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[] |
[] | null | null | null | null | 10.976833
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CO_1051578022004570382783474
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HOPd2Pt3Rh5Ru6
|
HOPd2Pt3Rh5Ru6
|
A6B5C3D2EF
|
[
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| 6
| 0
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[
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[
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data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7095/MD_9143716427939763405897095.json
| null |
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{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
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PO_1001267484113403333644977
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| 2025-04-16T15:42:40
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -112.591537
|
[] |
[] | null | null | null | null | 10.896586
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CO_5497694453125945693153989
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[
true,
true,
true
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HIr6OPd2Pt2Rh5Ru
|
HIr6OPd2Pt2Rh5Ru
|
A6B5C2D2EFG
|
[
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1
] | 18
| 7
| 0
|
[
0,
0,
0
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[
"AGRA_OH_318"
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data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4708/MD_5715058689591873480384708.json
| null |
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PO_1000148053319813215249556
|
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| 2025-04-16T16:07:25
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -106.486664
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[] |
[] | null | null | null | null | 11.841524
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CO_9335727844603045562521956
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[
true,
true,
true
] |
HIr4OPd4PtRh4Ru3
|
HIr4OPd4PtRh4Ru3
|
A4B4C4D3EFG
|
[
"H",
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1
] | 18
| 7
| 0
|
[
0,
0,
0
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[
"AGRA_OH_686"
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data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2692/MD_4972571592380407007742692.json
| null |
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|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
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PO_1001825898613206354658175
|
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| 2025-04-16T21:37:22
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -106.310726
|
[] |
[] | null | null | null | null | 3.301953
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CO_5169852732046463304738278
|
5169852732046463304738278514104874728674171052204726198677698087118859499650682522202218354795416677533061414920686600789139911970122175883724419821957115
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[
true,
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true
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HIr2OPd4Pt3Rh2Ru5
|
HIr2OPd4Pt3Rh2Ru5
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.2222222222222222,
0.16666666666666666,
0.1111111111111111,
0.2777777777777778
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[
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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
|
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|
[
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0,
0
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[
0,
4.789487294063948,
0
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[
0,
0,
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[
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1.5762901765396644,
12.011857109848727
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[
1.4027421737764056,
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[
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2.386537784053495,
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16.2539976842492
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[
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,
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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
|
[
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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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1.585219404866802,
11.958944593574053
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1.3827788966828995,
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11.975656890010022
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[
4.137791214954974,
4.024206131539196,
11.97948021001108
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[
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14.077008763527443
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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
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0,
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0
],
[
0,
0,
21.773357888078852
]
] |
[
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2.758727540425225,
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1.423159192497941,
4.019663254501358,
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[
4.136892971701798,
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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,
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4.178119949220776,
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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,
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0
],
[
0,
0,
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]
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[
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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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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,
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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
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
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12.028909627694915
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[
2.7936079987342795,
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14.146770474607198
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[
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[
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14.364003273709475
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[
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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,
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
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[
0,
0,
21.773357888078852
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[
[
0,
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12.067889425577526
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[
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12.044765175423136
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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
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[
0,
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0
],
[
0,
0,
21.773357888078852
]
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[
[
0,
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[
1.3661118319289747,
3.9850421738828428,
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4.0968695804799875,
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11.924429797365596
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14.21290066395525
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14.16410315635627
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[
1.4141646002892678,
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14.277368858211336
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[
4.153645101747711,
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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,
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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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[
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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
]
] |
[
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0,
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7.5
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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,
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14.203318869694527
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[
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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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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
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[
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[
0.024605159316496532,
1.6760355788573993,
12.028271050888419
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[
2.718282405990249,
1.6126717817848024,
12.10759794822271
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[
1.3837804527159197,
4.019621545753027,
12.02208137883392
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[
4.143112538541986,
4.0229117165476085,
12.011984539985626
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[
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14.236428733717284
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[
2.804592049310034,
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14.174997130581723
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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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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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0,
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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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1.38728450976844,
3.9982718584895314,
12.077103921523241
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[
4.172312507201236,
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[
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2.8894850214222028,
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14.218306213210449
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[
1.4038594633967234,
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14.577888875191618
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4.108705542545748,
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14.185501443922032
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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,
2.40461444711001,
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,
2.4882453178024924,
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,
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[
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],
[
1.3826058892540565,
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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
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[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
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[
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[
0.06289468210320256,
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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[
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2.344835963631131,
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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[
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[
0,
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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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[
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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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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
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[
1.3826058892540565,
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7.5
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[
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7.5
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[
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[
0,
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[
2.765211778508113,
3.192991529375965,
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[
0.0369112643661143,
1.5893689672536586,
11.951579353289075
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[
2.7502641002558144,
1.6344281589897056,
11.956092071067653
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[
1.3856772105659172,
4.018886484632293,
11.916308077049559
],
[
4.139942821669663,
3.993482694938037,
11.95081153135088
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[
0.002001066955876292,
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14.184285197844536
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[
2.808649576102378,
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14.263778454530144
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[
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,
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7.5
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[
4.147817667762169,
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7.5
],
[
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
],
[
0.026369748050543564,
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
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[
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
|
12010192998949763039695332763127215643103943246188294623683039534111779175513603381572907332575393461470543898600397864576409464023232014421575201694324382
|
[
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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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[
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[
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[
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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
] |
[
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
],
[
0,
0,
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]
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[
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1.6362827740353394,
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[
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1.6149123174556081,
12.009198524501631
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1.361123566278189,
4.02409945799193,
11.959135342228016
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4.167249750157378,
3.9966330882670507,
12.002700704643775
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[
0.006039920734157579,
0.01468122377380322,
14.315340493523005
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[
2.783918842566836,
0.022088473064553853,
14.240459748022095
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[
1.4110131110835131,
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14.294976563433893
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[
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14.323054380098517
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[
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16.313052658161045
],
[
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
] |
[
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
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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[
0,
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[
0.04014901905606131,
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12.019632732785883
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[
2.728292632007279,
1.6382592782419219,
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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[
4.167668077098231,
2.380419250408646,
14.338930903908812
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[
1.2526966045012482,
2.698893220433747,
16.469949342831807
],
[
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
] |
[
44,
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
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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2.765211778508113,
0,
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[
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[
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[
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[
2.7021370244904896,
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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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[
-0.018126734579402223,
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14.288820509125607
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[
2.8129256302097616,
0.01140224923041647,
14.171934964587715
],
[
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
] |
[
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
]
] |
[
[
0,
0,
7.5
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[
2.765211778508113,
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[
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[
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[
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[
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1.6081795135680295,
12.001236662444965
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[
2.7049836850225892,
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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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[
-0.03331064416112389,
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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
|
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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
|
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|
[
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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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1.395337513069202,
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[
4.1331599045123655,
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[
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[
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[
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14.165917657443945
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[
4.133827123798548,
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[
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2.294580688798223,
16.16214513489675
],
[
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
] |
[
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
|
945128130810980165620203187478750879509730652665906719875058960922283179763836343795036312877426799393127100927253330289512308525184680987760677107496904
|
[
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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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12.018389468548245
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12.053015171023828
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1.3807231162830729,
4.006580904357024,
12.024976142288828
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[
4.150442754386187,
3.991072840337326,
12.001401039151263
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[
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14.172210142724552
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[
2.79427211786576,
0.015936913655723077,
14.257231211131623
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[
1.389168071082487,
2.3991242198884,
14.308564867432917
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[
4.183252323827955,
2.406958930469281,
14.186739959252339
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[
1.4203012158120643,
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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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,
0
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[
0,
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0
],
[
0,
0,
21.773357888078852
]
] |
[
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2.754531182294023,
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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2.3234635432850794,
16.32455960254335
],
[
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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45,
77,
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,
0
],
[
0,
4.789487294063948,
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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[
1.2810176465569643,
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
|
189051928409912257255839970899829127655575257797193380376521277898216498153831099941698119637480171313235970931889844056388094013498690101767945891774694
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[
0,
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0
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[
0,
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[
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16.23721148292796
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[
1.931191914607749,
2.9026180108008672,
16.68294430022667
]
] |
[
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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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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0,
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0
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[
0,
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[
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12.100108297919387
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12.006674569186668
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14.139464333765261
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14.123588899502845
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14.388509963012922
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14.472751069003131
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16.298547159045377
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[
2.0248197301635598,
2.4763735666388507,
16.77576731491464
]
] |
[
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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[
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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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|
[
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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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12.04189684662506
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1.411443955239687,
3.974395642903667,
12.052286682967582
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4.15982614142052,
3.9974484876121585,
12.009938574461302
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[
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14.376269720801435
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2.774940499654566,
0.020701261063939082,
14.226200269627586
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1.383708436569746,
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14.595392963427429
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4.088508748877366,
2.3999028502953075,
14.37314682573217
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2.294181778836527,
16.587848380579224
],
[
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,
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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12.020625414326295
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4.018612045486054,
12.013944619966052
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4.1469567739488005,
4.0254519778497135,
12.016910706821237
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[
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14.341891090917748
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0.0014156394824128976,
14.318077505894696
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[
1.4016613338553527,
2.356292055549097,
14.153176263223212
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4.152514633735664,
2.3624524764138806,
14.197959251559
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16.26622274002838
],
[
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,
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[
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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
]
] |
[
[
0,
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7.5
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11.92914946979757
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2.7659662956398097,
1.5968185592497859,
11.956480084308179
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1.3947572407658886,
3.994365444647657,
11.942954077749933
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[
4.143577568724964,
3.9730079672446963,
11.937413922267275
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[
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14.171413811802056
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2.7965416307363995,
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14.185500678852287
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[
1.3930098251088667,
2.375301354600163,
14.313179244086125
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[
4.139250597895801,
2.415859579898606,
14.098783603234853
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[
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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
] |
[
46,
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46,
46,
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
|
10207395835517658713348492817570890317170500113910700419650083134434614271188490297093422324885736791600768315198816069189071560831936970689479881108267085
|
[
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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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[
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16.35111137402858
],
[
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,
0.16666666666666666,
0.2222222222222222
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[
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44,
77,
78,
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
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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0,
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[
1.3826058892540565,
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11.981127049946084
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4.033599315717151,
11.981347920608226
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[
4.205787148972589,
3.9839027121261537,
12.01377756382796
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[
0.01878200683313005,
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14.267668903718306
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[
2.846030228067576,
0.009472703382077768,
14.191985967626955
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[
1.4415317709753355,
2.3780117800898286,
14.21588883210743
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[
4.191469948064458,
2.3790412501830236,
14.101545956737466
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16.26359883635083
],
[
0.3732337075418728,
0.8176306849657348,
16.58644652485231
]
] |
[
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,
0.16666666666666666
] |
[
44,
46,
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,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
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7.5
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1.6330350352156364,
12.025428916521474
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1.4055064235284096,
3.965092890290885,
12.03886945474631
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[
4.1136555452563535,
4.012976321135384,
11.952774324644944
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[
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0.03720347472535353,
14.162867623763743
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[
2.7624750811274406,
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14.2120844836891
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[
1.3667692276258478,
2.4794542903770442,
14.3723787012171
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[
4.1408764633953625,
2.414399430773641,
14.143693100194222
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[
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2.1492614877660996,
16.36158955811081
],
[
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,
0.16666666666666666
] |
[
46,
44,
77,
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,
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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1.5787573307281229,
11.880764042164403
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[
2.6672905396458813,
1.5786645941208544,
11.92000767901499
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[
1.3589484701697698,
3.9398548844511927,
11.921979223130265
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[
4.132745855454386,
3.9956099133914225,
11.89184428420393
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[
0.036296093220706364,
0.023732271561423643,
14.062585318763883
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[
2.7320686199255064,
0.04238803119379166,
14.064552130189025
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[
1.4047323177622009,
2.429746006628881,
14.10855670593451
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[
4.156784494774423,
2.3923461901786074,
14.141406381229599
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[
1.2130449512681234,
2.3019606217873183,
16.104956601803195
],
[
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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5.530423557016226,
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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1.5954294889232619,
11.982551720429745
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[
2.7934394326494085,
1.5950734015631434,
11.957625374964465
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[
1.3862957446800601,
3.9980443876900456,
12.018067770499126
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[
4.093615017465818,
3.9964354322600038,
11.996156799816386
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[
-0.055244149387320626,
0.012039276838501473,
14.295944976652661
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[
2.771173093897654,
0.03927787077412469,
14.27503327638215
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[
1.375739099728497,
2.4082686641037885,
14.29461852425664
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[
4.126230676803631,
2.4177970280077092,
14.162573532326652
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[
1.253213741184953,
2.263243855613606,
16.311016636879522
],
[
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
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[
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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
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[
0,
4.789487294063948,
0
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[
0,
0,
21.773357888078852
]
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[
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[
4.118139958723092,
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16.32437012656429
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[
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
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[
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
|
[
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0,
0
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[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
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[
[
0,
0,
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[
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14.126205792250547
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14.128525435890374
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[
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[
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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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0,
0
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[
0,
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0
],
[
0,
0,
21.773357888078852
]
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[
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0,
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7.5
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1.3674909418892165,
3.948031441788128,
12.05837453251785
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4.096704390447341,
3.9882974770843065,
12.015219859305303
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14.36410721661234
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2.863756116825188,
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14.155665797120607
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[
1.4286805700112402,
2.3787239786758247,
14.511675933422703
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[
4.084141200133893,
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14.165139314600586
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[
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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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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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1.5762901765396644,
12.011857109848727
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3.96522736307919,
11.971235033629863
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3.9933549190495206,
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[
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14.245679665929677
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14.119219699777931
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[
1.4027421737764056,
2.407602134201396,
14.295756046373224
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[
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2.386537784053495,
14.14340221877122
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[
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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
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
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11.997741584064084
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11.989846947405175
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3.997313890414865,
11.966745540450017
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[
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14.297009641367785
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0.024323643265531724,
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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,
0,
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[
1.3826058892540565,
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[
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[
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1.5785949954853198,
11.957908079471595
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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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0.003225329863824245,
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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[
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1.6245777647855744,
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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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[
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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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[
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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12.000536519805983
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[
2.74409699018409,
1.611291932178426,
12.044463230743167
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[
1.3707186304321135,
3.9719015269536695,
11.93305445450527
],
[
4.167429690924226,
3.9572153134453987,
11.952175349013158
],
[
0.020871603120399006,
-0.06584816616823137,
14.146402321245075
],
[
2.762836699388554,
-0.06904686028958247,
14.250094894319021
],
[
1.255172614304118,
2.326787940890371,
14.61817231658132
],
[
4.2257722702946285,
2.410761790591006,
14.18912654379022
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[
1.4432701973107134,
2.3148002326660317,
16.51863061353426
],
[
1.9901352454352688,
3.091019860791019,
16.80543173477806
]
] |
[
true,
true,
true
] |
HIr3OPd3Pt2Rh5Ru3
|
HIr3OPd3Pt2Rh5Ru3
|
A5B3C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.16666666666666666,
0.1111111111111111,
0.2777777777777778,
0.16666666666666666
] |
[
45,
44,
45,
46,
45,
78,
44,
77,
46,
46,
45,
45,
77,
78,
44,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_595"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2739/MD_7967553740645384726272739.json
| null |
{"id": "MD_7967553740645384726272739", "hash": "7967553740645384726272739778324778958702445337564703972171082857589842025800405142745703832474320374877129825291148874676071576331085965347802512283695063"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4477981678213631698115455
|
4477981678213631698115455638615160883878072857545506648845792580513728865253918238355771589866320435504658132890613389047775652677598664154907733707027157
| 2025-04-16T16:09:44
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -113.620097
|
[] |
[] | null | null | null | null | 13.200369
| null | null | null | null |
CO_2508062547190907391818800
|
2508062547190907391818800067635860385619858051115821222012143130718956155490137105125514921265568878481249626628153232271101589401259918166362158013404290
|
6250121541407225558981262793394265236625903897285954631785082049717334597730110066928984446645973350552721122380828386600747352905408742410970329188673493
|
[
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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,
2.394743647031974,
7.5
],
[
4.147817667762169,
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[
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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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[
-0.008546952976898604,
1.5943302452931714,
11.964535413745384
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[
2.7222939372787978,
1.621810783201073,
11.968153454177813
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[
1.372500343851858,
3.9859411831960467,
11.993516296198022
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[
4.1146659404176225,
4.003648069559289,
11.961094090448567
],
[
-0.00011604328284427375,
0.022286283251650982,
14.3078453654174
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[
2.7928070688172393,
0.035436465592519055,
14.177959782879135
],
[
1.4209027635255658,
2.4094116929116534,
14.243099925926217
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[
4.13431129624969,
2.405317843341329,
14.190130796380844
],
[
1.238619934131267,
2.291190560473106,
16.240628904411867
],
[
1.9328532335195312,
2.869784080407374,
16.643643539419763
]
] |
[
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,
0.16666666666666666
] |
[
78,
77,
44,
44,
77,
78,
45,
44,
45,
77,
78,
45,
46,
45,
45,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_275"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3738/MD_8530534826038185659713738.json
| null |
{"id": "MD_8530534826038185659713738", "hash": "8530534826038185659713738091184682816596877945105234908906684784930019108965880331808265563399360614468603999168105215711905932535406868395467325302926220"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1015829764098864681358407
|
10158297640988646813584075426230820104546447383029334955446115655185971732714936114341323732767316409878197959615790690522346751956500637475306777855809988
| 2025-04-16T20:52:54
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -100.521972
|
[] |
[] | null | null | null | null | 21.052123
| null | null | null | null |
CO_4822741016900847432148040
|
4822741016900847432148040731795763297952059316894047972936894385959301191892694560758526127576624585478724071109830833716034451202449870722470379137671780
|
2506379335338405571906506287753215062936556446649238792643049838297101478871244469616329685478386943813935683472389361019165533573528957954562131228892399
|
[
[
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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3.192991529375965,
9.757785962692951
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[
0.015409822426318037,
1.681537974751995,
12.008016296056512
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[
2.7510148650626247,
1.7023751450857405,
12.011882935775768
],
[
1.375548596604687,
4.090824650649997,
12.024083104501061
],
[
4.159584974724745,
4.113981227676413,
11.973001369261384
],
[
-0.004122468172091675,
-0.06235708128235632,
14.122071635089906
],
[
2.7906069909083655,
-0.036297699168841555,
14.120489150249153
],
[
1.3875882112732103,
2.3683239160511174,
14.503838780668586
],
[
4.158284499062068,
2.3930012634613167,
14.338025747005165
],
[
1.2359328116151853,
2.3214986348782167,
16.519012959514594
],
[
1.9654620511552974,
2.9020611301898995,
16.848467269964384
]
] |
[
true,
true,
true
] |
HIr5OPd6Pt2Ru3
|
HIr5OPd6Pt2Ru3
|
A6B5C3D2EF
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.3333333333333333,
0.1111111111111111,
0.16666666666666666
] |
[
44,
46,
77,
46,
77,
44,
46,
46,
46,
46,
77,
77,
44,
77,
78,
78,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_754"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/7065/MD_4440161532361539694157065.json
| null |
{"id": "MD_4440161532361539694157065", "hash": "4440161532361539694157065686707077856417353738518663407050268245840687830697167296441125732681186751401288625611015455795420560229130886853700647331234099"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4535854016542542650612852
|
4535854016542542650612852279333385965291856103412996915816087853063524350233976689882435806911295724500377770055627164521189917894869430299482996608254166
| 2025-04-16T16:08:33
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -107.43936
|
[] |
[] | null | null | null | null | 4.485698
| null | null | null | null |
CO_5917596930189479936450321
|
5917596930189479936450321037716092254969385956837255308689811797491526296944570842562863640758995079050346309005876575523098550028015721220009332574963710
|
9270261863513033888057150501862373882901362893878948649021250362884628283771671407478709130947962335674666131965688544768833877714071331853729738108414346
|
[
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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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[
4.147817667762169,
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[
0,
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2.765211778508113,
3.192991529375965,
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[
0.0049445345124067615,
1.6327758690464989,
12.030228681062939
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[
2.7376625874242313,
1.632330706755535,
12.00432895793053
],
[
1.3622730919892247,
3.9863502996899585,
12.041796198496927
],
[
4.15059278842345,
4.027631289663103,
11.992760466175769
],
[
-0.01851572924531363,
0.052335378928010975,
14.321749060496735
],
[
2.7658992688323396,
0.06504562135350755,
14.224836495995671
],
[
1.4319127588309577,
2.4572947812269925,
14.234486331124492
],
[
4.067082464221767,
2.424106151726573,
14.149447487011043
],
[
0.9854897413949878,
2.6135719381928046,
16.132220168743103
],
[
1.5787047463827828,
3.278228696608027,
16.5629466850818
]
] |
[
true,
true,
true
] |
HIrOPd2Pt4Rh5Ru4
|
HIrOPd2Pt4Rh5Ru4
|
A5B4C4D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.1111111111111111,
0.2222222222222222,
0.2777777777777778,
0.2222222222222222
] |
[
44,
45,
46,
45,
45,
44,
78,
78,
45,
45,
77,
78,
46,
78,
44,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_389"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9127/MD_6347512605251463982949127.json
| null |
{"id": "MD_6347512605251463982949127", "hash": "6347512605251463982949127938496817896297942963194143727290717568096889673369635075734508965139493938559113832520667771621983441375095910246169570075666157"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4538552105909099274356747
|
4538552105909099274356747173859252216690482862151249534967086611035085455664539533341777057219821862487015459612347434706202134710563138853988753316270530
| 2025-04-17T18:16:17
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -105.308728
|
[] |
[] | null | null | null | null | 20.917556
| null | null | null | null |
CO_1188800388623204082305681
|
11888003886232040823056817806987841188053913695311562426091541385670757663096006812343020820259984857339704648126436542284829738392076343254731807608380423
|
2829851534128058902517273634600386417515520299847290996602457517000774654984257836737222685220406094482548903595928186378844407100207474708951450309764248
|
[
[
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
],
[
1.3826058892540565,
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[
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[
0,
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[
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[
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1.6011122268511322,
11.948036286099445
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[
2.7401442999596166,
1.562075929426282,
11.980896155460103
],
[
1.3980556556358121,
3.99345170113757,
11.9892983876951
],
[
4.117319424265559,
3.979089938045283,
12.000749435049494
],
[
-0.030575889605489983,
0.0017251833876634703,
14.169742576282419
],
[
2.8116165684695997,
0.04422765955207279,
14.072839362715024
],
[
1.3884191913919324,
2.411282008708507,
14.323767707301412
],
[
4.082794866883591,
2.391190074715298,
14.161723999483923
],
[
1.4783028375549543,
2.1091190722193773,
16.33203682263248
],
[
1.8740909295242358,
2.9264886170618576,
16.724863645424314
]
] |
[
true,
true,
true
] |
HIr3OPd3Pt2Rh6Ru2
|
HIr3OPd3Pt2Rh6Ru2
|
A6B3C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.16666666666666666,
0.1111111111111111,
0.3333333333333333,
0.1111111111111111
] |
[
45,
77,
78,
44,
77,
45,
46,
46,
45,
77,
45,
45,
78,
44,
46,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_112"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5006/MD_9393227195216359371375006.json
| null |
{"id": "MD_9393227195216359371375006", "hash": "9393227195216359371375006562337131043516095721404047903937307075974589619663555162386678871196439663775550542481633220051574219684406341115179616368008700"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4551345460571274628261039
|
455134546057127462826103927468306057757355398433078780597525883950076244756329957507345456126240820002353072113852186479003348553309200920915581245977118
| 2025-04-16T16:33:13
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -103.13235
|
[] |
[] | null | null | null | null | 18.982204
| null | null | null | null |
CO_1037558550678443360914396
|
1037558550678443360914396593627138489664213702011078054444485994646024844993906252952598306861652970857041039864114701054604768350861986547957250362079442
|
6061158152381317377151506474625943389474005661900739241243370580516778276802795383564693404669912013203611929747158601445913348909493593048818916598754345
|
[
[
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
],
[
1.3826058892540565,
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9.757785962692951
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[
4.147817667762169,
0.7982478823439912,
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[
0,
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[
2.765211778508113,
3.192991529375965,
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[
0.019284461231231644,
1.647617847312469,
12.11566369654171
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[
2.7372923873339303,
1.6076567532135313,
12.08086484569027
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[
1.3377622532083757,
3.9857382452005212,
12.088640649320805
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[
4.144248152741296,
3.9923893217825013,
12.01569521325078
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[
-0.05612495251696725,
0.04704815478220817,
14.189323054423737
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[
2.81091236760873,
0.036280162772431755,
14.204358067528768
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[
1.3970899485167234,
2.459405076345352,
14.486800460061444
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[
4.204972403579039,
2.3884590761501787,
14.18854642351784
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[
1.4939669741834345,
2.2028923138806444,
16.504568926897896
],
[
1.8389927809775306,
3.054451348791394,
16.87026145405475
]
] |
[
true,
true,
true
] |
HIr2OPd4Pt4RhRu5
|
HIr2OPd4Pt4RhRu5
|
A5B4C4D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.2222222222222222,
0.2222222222222222,
0.05555555555555555,
0.2777777777777778
] |
[
44,
46,
46,
44,
78,
78,
77,
78,
44,
46,
45,
46,
77,
44,
78,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_472"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8153/MD_1064343175585087848178153.json
| null |
{"id": "MD_1064343175585087848178153", "hash": "10643431755850878481781533331872608524001442585845597858027922993721352448228278015632323524314855132691861578692229238555036608106459069058353875961612330"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1051271445813301467564844
|
10512714458133014675648442088455744239586927734220737665299496884818897985411059379971676437916802455223152702863965231788966833709263004790289312651899100
| 2025-04-16T17:29:10
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -108.676904
|
[] |
[] | null | null | null | null | 16.448713
| null | null | null | null |
CO_1249111547637753081212029
|
12491115476377530812120297806855198120796003162121877066443125315223584834181045803699222955240212245891826961472879105217460838633562775846103228850193831
|
2101403033200815668724375490065829760082099792445988577315087588531222248195395259543531141326469725197797599371658068889577830576348497258839056199577224
|
[
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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,
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[
1.3826058892540565,
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7.5
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[
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11.903231843293868
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[
2.8219226544430946,
1.5632154284810866,
11.957310668563819
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[
1.3890253590576271,
3.9614612218248864,
11.968704600991751
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[
4.1730886758604075,
4.004954106200406,
11.890183822902191
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[
-0.11218582181299779,
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14.104654995769074
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[
2.7445879482650404,
0.01109094291014162,
14.251778570347161
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[
1.3461814675536103,
2.4018636618751543,
14.264495473183876
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[
4.129947696659479,
2.3773616686909116,
14.050319037047299
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[
1.225575849344404,
2.168721475029457,
16.290983021650902
],
[
1.8981482512506322,
2.7830783153935172,
16.67354698078762
]
] |
[
true,
true,
true
] |
HIr3OPd3Pt5RhRu4
|
HIr3OPd3Pt5RhRu4
|
A5B4C3D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.16666666666666666,
0.2777777777777778,
0.05555555555555555,
0.2222222222222222
] |
[
78,
46,
77,
78,
78,
44,
44,
46,
77,
44,
78,
44,
45,
46,
78,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_271"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8683/MD_1037657460924289507598683.json
| null |
{"id": "MD_1037657460924289507598683", "hash": "10376574609242895075986837098836937643052296926064943718749608995770164222225984042889073097228505987030981185319701097568716052500948321388122582061417253"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1015059609943775713965005
|
10150596099437757139650054333388850835884330451926213225327290765675779076425725578619483302514113188000481082119774130882539964959356542934516574397566315
| 2025-04-16T17:21:07
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -88.924021
|
[] |
[] | null | null | null | null | 15.473146
| null | null | null | null |
CO_9432937705457035490299020
|
9432937705457035490299020179838946366366852907846853660247263416833876200871345584295291504214966723744286948193926995108146169972028863529000535638023829
|
4470342220694729086046943711067699513447492474818333898140644517008513275142370055666054357526735765472909568338608334883826650226566548403243603512255255
|
[
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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,
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7.5
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[
4.147817667762169,
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7.5
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[
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[
0,
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[
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11.961189253006477
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[
2.7459628926170954,
1.5860997307223508,
12.009705674298086
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[
1.3707945053043227,
3.9611615188123617,
11.943573794473433
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[
4.177490247579572,
3.977610702623647,
11.929484964959357
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[
0.006575864271872211,
0.02447757456997841,
14.214641536611444
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[
2.818406039813198,
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14.251349806069227
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[
1.4081698717063367,
2.405136256292835,
14.289607506002762
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[
4.187809050406743,
2.434421629690107,
14.12546561741095
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[
1.2619436357506522,
2.264945197214794,
16.308926833526616
],
[
1.8819547030911066,
2.938179133705787,
16.68414303150906
]
] |
[
true,
true,
true
] |
HIr3OPd7Pt3Rh3
|
HIr3OPd7Pt3Rh3
|
A7B3C3D3EF
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.3888888888888889,
0.16666666666666666,
0.16666666666666666
] |
[
78,
46,
46,
46,
46,
78,
77,
45,
77,
46,
45,
77,
46,
46,
78,
45,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_413"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7277/MD_8475941718185625459037277.json
| null |
{"id": "MD_8475941718185625459037277", "hash": "8475941718185625459037277347376162325370765079948696032960708471049378374629504570349072748108955972194844279749899535001188616716607419519192837294752157"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4548907896890994539877991
|
4548907896890994539877991927329119616456164422466890844995876348224037367033733174691528385514126240933722854803407397464258935303329013806650493338606499
| 2025-04-16T16:04:01
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -98.124025
|
[] |
[] | null | null | null | null | 18.772044
| null | null | null | null |
CO_1334082864476621329266813
|
13340828644766213292668133791307161251117801737558590264094881645256169450628802730180753704320957599245081465593232900858886241014679251834476749667002938
|
2321615649991360491808838758990549802236888764937001732478769831986332601741388379679173015306283286625073909732947643480972658878235578811425515708258080
|
[
[
5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
],
[
2.765211778508113,
0,
7.5
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[
1.3826058892540565,
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7.5
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[
4.147817667762169,
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7.5
],
[
1.3826058892540565,
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[
4.147817667762169,
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[
0,
3.192991529375965,
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[
2.765211778508113,
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9.757785962692951
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[
0.017974896136039954,
1.566491353002174,
12.106883799113923
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[
2.751701998839238,
1.596966297828936,
12.089042045082067
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[
1.3514257428707328,
3.950672015730457,
12.128320134324177
],
[
4.147237098158601,
3.9943405391813025,
12.034965949083649
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[
-0.04317742631518249,
0.1098036853384128,
14.215381766049292
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[
2.802458948124519,
0.06997873528819822,
14.272278634702511
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[
1.3785129943692844,
2.5178696842443693,
14.564866113305518
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[
4.162413272789869,
2.470727234690009,
14.373738242197
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[
1.2357870192957265,
2.3425130162888816,
16.562498731524126
],
[
2.0208261900768956,
2.8191158548859545,
16.929577366287244
]
] |
[
true,
true,
true
] |
HIr2OPd3Pt8RhRu2
|
HIr2OPd3Pt8RhRu2
|
A8B3C2D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.16666666666666666,
0.4444444444444444,
0.05555555555555555,
0.1111111111111111
] |
[
46,
45,
78,
44,
78,
78,
78,
78,
77,
46,
78,
46,
44,
77,
78,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_142"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9598/MD_1011285924676552312699598.json
| null |
{"id": "MD_1011285924676552312699598", "hash": "10112859246765523126995986061927351422834189570701064825039765964267524132465768402531789035357492603460599047005028896010551857543371082427362465897750891"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4550462819610532701462627
|
455046281961053270146262746287091880659675153017023052118616252684582056238915860627677965622837271599510973836258883577395106553793790163591101051576741
| 2025-04-16T20:21:55
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -98.663198
|
[] |
[] | null | null | null | null | 16.757354
| null | null | null | null |
CO_2073919821788355930377215
|
2073919821788355930377215468526716757600318853253316398719151586717680297262893153384998915460840309643489690931456160933779551080511335041937324221145158
|
6738976232670788223580041953191265169721040716903630988693828628833152744470776814429194457335277480895527541014362516866950403737745355351255071756546507
|
[
[
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,
0.7982478823439912,
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[
0,
3.192991529375965,
9.757785962692951
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[
2.765211778508113,
3.192991529375965,
9.757785962692951
],
[
0.007859346361560514,
1.6282926720875257,
11.994805364198957
],
[
2.7192569936649806,
1.5827989343645648,
12.035553836656662
],
[
1.3734046713001362,
4.0158198170236235,
12.027524154882698
],
[
4.1630101829401,
4.001189145018857,
12.031496614870788
],
[
0.024595996051749974,
-0.019424302666423105,
14.410394133659155
],
[
2.892468750858426,
0.041632794431190785,
14.167848113040536
],
[
1.4206147883085603,
2.3542271573740465,
14.328652631809238
],
[
4.11147574041273,
2.35885760707134,
14.154765389149098
],
[
1.2282288907711592,
2.326412604220782,
16.347715401353828
],
[
1.8953836902694319,
2.9550389417367984,
16.717454777728406
]
] |
[
true,
true,
true
] |
HIr5OPd6Pt2RhRu2
|
HIr5OPd6Pt2RhRu2
|
A6B5C2D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.3333333333333333,
0.1111111111111111,
0.05555555555555555,
0.1111111111111111
] |
[
77,
44,
46,
46,
77,
46,
45,
46,
77,
77,
46,
78,
46,
44,
78,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_516"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/4859/MD_3667629412878790206824859.json
| null |
{"id": "MD_3667629412878790206824859", "hash": "3667629412878790206824859628318858741847887318431217343913847719168616411656699193765329177644546323644875661185149530020169245406644278182144691611302090"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4525155876432114836104179
|
4525155876432114836104179030861686150557171877056013966603257939802474913886628043895996749437790179144211259232044560024012646716408924729039619926893631
| 2025-04-17T17:56:16
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -107.213736
|
[] |
[] | null | null | null | null | 6.967638
| null | null | null | null |
CO_9746571726188872294255979
|
9746571726188872294255979759815738915935806484535394610374642061465545605821209678088567420818737552395906373051945466697600398931518295863537980414287973
|
12601009510551540651978490525541274418410707296249542166382188178960944103226805491224353122129711706838664335226200327483166574817964199604494541352536557
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0
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[
0,
4.789487294063948,
0
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[
0,
0,
21.773357888078852
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[
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0,
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[
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1.5677152555978542,
12.193304749917706
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[
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1.5954292822846123,
12.082591607523826
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[
1.3568825866154006,
3.94746594028692,
12.030873701269314
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[
4.135779712929035,
3.9650664196497334,
12.009523339025893
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[
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14.193677694127961
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[
2.7415979469418543,
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14.28285407069908
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[
1.3140418874243587,
2.417256990598418,
14.36876582793722
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[
4.133512223964599,
2.3708993841519623,
14.290141900794348
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[
1.2461320232071298,
2.0872223057648345,
16.298029591603004
],
[
1.6080762048807975,
2.887669191801646,
16.75572340834876
]
] |
[
true,
true,
true
] |
HIr6OPd4Pt2Rh2Ru2
|
HIr6OPd4Pt2Rh2Ru2
|
A6B4C2D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.3333333333333333,
0.05555555555555555,
0.2222222222222222,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
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[
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77,
46,
78,
46,
77,
44,
46,
46,
78,
77,
45,
44,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_731"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2320/MD_9101795057358525257672320.json
| null |
{"id": "MD_9101795057358525257672320", "hash": "9101795057358525257672320638019426935943828105078211517077265278508667106621330803022730091038320110016813812791286716052439285558176980544537694032436862"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1053597311041429238327339
|
10535973110414292383273398073520603499021547155627872101825998766224403741152438871842113177934354814248320987256853003142870154593265924697105636373968923
| 2025-04-16T18:07:55
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -108.99484
|
[] |
[] | null | null | null | null | 5.393782
| null | null | null | null |
CO_5638098058397699356039177
|
5638098058397699356039177998224040041511176932185718405048595169060740651645377273011673563618694350484900274333492999009910671628415945338056952951206608
|
3958821680249963862195924562455823386691772121908626461281008646168690457971965286304376321532693147897517496460725150134328232468884850551635373884007059
|
[
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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,
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[
1.3826058892540565,
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9.757785962692951
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[
0.014721593023847006,
1.6200971473246788,
11.960714802411907
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[
2.7228406016207796,
1.6633620573959365,
11.966510681656871
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[
1.3809825939576523,
3.935116430544833,
11.932938491704872
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[
4.140110098571059,
4.005982810561623,
11.90119853569866
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[
-0.00972843840303584,
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14.25540921379334
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[
2.749904194962308,
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14.163452356687232
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[
1.387723447235246,
2.37987991879811,
14.120994328266917
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[
4.117528106550814,
2.3597000864469737,
14.107648129099548
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[
1.2246513036914424,
2.3292514797982213,
16.081663983373314
],
[
1.8998916483980053,
2.914900646873489,
16.506237383787763
]
] |
[
true,
true,
true
] |
HIrOPd2Pt4Rh5Ru4
|
HIrOPd2Pt4Rh5Ru4
|
A5B4C4D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.1111111111111111,
0.2222222222222222,
0.2777777777777778,
0.2222222222222222
] |
[
77,
78,
45,
46,
78,
45,
44,
44,
45,
44,
45,
78,
46,
78,
44,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_550"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6107/MD_4447136103000042206166107.json
| null |
{"id": "MD_4447136103000042206166107", "hash": "444713610300004220616610730159136804662170011378421879499408533664392758931167377138448909374334777294880365740863158197086943509990831632864415536596926"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1053597008103999332148912
|
1053597008103999332148912091096906131047798828053575005062311069789034202743655667032975942296298716991775995210005516317272488656550711596717277681361857
| 2025-04-16T21:23:51
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -102.395275
|
[] |
[] | null | null | null | null | 10.418384
| null | null | null | null |
CO_1372918041624143393169149
|
1372918041624143393169149716195566299321020277308140735558298819154270465667477573386801689437827347939516198697414389501835677923638911570307530640471717
|
6476948457843408606663578658858315120946854865760032157108643477442980847992096817595960808593563886982812209116073172946248651038027474734389735802389499
|
[
[
5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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[
2.765211778508113,
0,
7.5
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[
1.3826058892540565,
2.394743647031974,
7.5
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4.147817667762169,
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7.5
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[
0,
3.192991529375965,
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2.765211778508113,
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9.757785962692951
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[
0.02061855373812119,
1.6457078788223072,
12.095016724707854
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[
2.7409919594411822,
1.6283321758951799,
12.01965020004269
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[
1.3739666555073304,
3.998033566398885,
12.057462614466207
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[
4.179237761768171,
4.026789226695564,
12.017721490923293
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[
0.01318556533378906,
-0.029595432401907727,
14.401926061824064
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[
2.8242091808597367,
0.029652858154005333,
14.196658802425587
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[
1.479896058767798,
2.333935058847526,
14.334326796550455
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[
4.132720463114896,
2.343943415277519,
14.155810875585162
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[
1.1997604489421612,
2.3769543275492153,
16.30718651654276
],
[
1.911110404427744,
2.9431035904547795,
16.696648587747937
]
] |
[
true,
true,
true
] |
HIr4OPd5PtRh3Ru3
|
HIr4OPd5PtRh3Ru3
|
A5B4C3D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.16666666666666666,
0.16666666666666666
] |
[
45,
77,
44,
45,
78,
46,
45,
77,
44,
46,
46,
46,
46,
44,
77,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_469"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/0436/MD_1266327632753450462390436.json
| null |
{"id": "MD_1266327632753450462390436", "hash": "12663276327534504623904362364822064551173406047645380290625816301893060943368621308761370598904420389509020407636067764422986804035129328413755433032156644"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1053565229240518263347737
|
10535652292405182633477375735218982357131223514776423369237779368450313424395317743207052251801092343815782079514713615349275591211219931187665690592279063
| 2025-04-16T21:12:08
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -102.847296
|
[] |
[] | null | null | null | null | 12.982319
| null | null | null | null |
CO_1330289124442588871766254
|
13302891244425888717662546183691356685590681450000369533882751358174461992495240244800412095690281571946404929047173565957746150491991443168825959789249474
|
4088856010366616628928123222482065687607468722649298976585430707962069837666882945750502929618313060546431741740037834829163486593648560445506899634424128
|
[
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5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
],
[
2.765211778508113,
0,
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[
1.3826058892540565,
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7.5
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[
4.147817667762169,
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7.5
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[
4.147817667762169,
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[
0,
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[
2.765211778508113,
3.192991529375965,
9.757785962692951
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[
0.02867198309575064,
1.5995775562744665,
12.038374233089494
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[
2.7637629439922256,
1.602486556399386,
12.04711889313019
],
[
1.3717857401394595,
3.965862153093608,
12.08438952792552
],
[
4.162771071436885,
3.9946024533500966,
12.009539431347958
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[
0.04341057908644433,
-0.011222064495828592,
14.375918661766084
],
[
2.8247559693622235,
-0.012584259364250089,
14.305226135366516
],
[
1.460416668495484,
2.394272498659368,
14.361996516534596
],
[
4.165784292580854,
2.3835111772469464,
14.254980040047187
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[
1.183917016407688,
2.3864795899586886,
16.321127196640898
],
[
1.896649629119139,
2.9442020996985905,
16.72230102021718
]
] |
[
true,
true,
true
] |
HIr3OPd3Pt5Rh3Ru2
|
HIr3OPd3Pt5Rh3Ru2
|
A5B3C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.16666666666666666,
0.2777777777777778,
0.16666666666666666,
0.1111111111111111
] |
[
78,
44,
77,
44,
78,
77,
45,
46,
78,
46,
77,
78,
46,
78,
45,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_381"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/6223/MD_1906481070205717406986223.json
| null |
{"id": "MD_1906481070205717406986223", "hash": "1906481070205717406986223935371631889609908361277532222166918502366130965583587381089269090779685608771519267049803094165445800146623475242527768031242718"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1053118293143731879902393
|
10531182931437318799023938543145594264022578410957145292313793487207720538162466381903024983895415036352105812382201873907220881752268492827808129060820506
| 2025-04-16T17:18:32
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -112.816634
|
[] |
[] | null | null | null | null | 10.101555
| null | null | null | null |
CO_8310753420398211909433462
|
8310753420398211909433462176411354691180172123318748192174487189851073376029858116821981013121351237487085458447759710657626269403051197617113375289799566
|
11989980761862800498383882839786405674285520238163333502947999843761866148476776808199638459415278715274935703470821008897934477275328576085891045430158019
|
[
[
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,
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[
4.147817667762169,
0.7982478823439912,
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[
0,
3.192991529375965,
9.757785962692951
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[
2.765211778508113,
3.192991529375965,
9.757785962692951
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[
-0.020044429370224836,
1.5907901738606804,
11.949601562043176
],
[
2.7565814936018733,
1.5567318899667921,
11.97209766761214
],
[
1.3825289338934803,
3.96646285241733,
11.92729068343442
],
[
4.116291833670777,
3.949702714167965,
11.974077983429549
],
[
0.01957559401763463,
0.041433172122937144,
14.293447658687196
],
[
2.8439913015582734,
0.06955648301869259,
14.25921002374282
],
[
1.377190121415055,
2.451241083041571,
14.200201547744818
],
[
4.09899562390027,
2.458292979329122,
14.115617076116388
],
[
2.696125685876707,
-0.14421389545460295,
16.24232986280332
],
[
3.3018632058531288,
0.512531189595484,
16.666342946521322
]
] |
[
true,
true,
true
] |
HIr5OPd3PtRh4Ru3
|
HIr5OPd3PtRh4Ru3
|
A5B4C3D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.2222222222222222,
0.16666666666666666
] |
[
45,
45,
45,
77,
45,
77,
44,
44,
46,
46,
77,
77,
46,
77,
78,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_84"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1886/MD_7885321865978104200031886.json
| null |
{"id": "MD_7885321865978104200031886", "hash": "7885321865978104200031886984394374687130183520128194303408783573882980096429187729426168349079012240860906911683637731066412758728258669884166735297152191"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1053128417386027049439867
|
10531284173860270494398678162452184005469724996379781705046039094477915631525480728943199365304237537221003577705724688348391431250521985296929682976679684
| 2025-04-16T21:37:17
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -106.332617
|
[] |
[] | null | null | null | null | 15.013297
| null | null | null | null |
CO_7708887064799155290312802
|
7708887064799155290312802074014593564367727769561494534281878890479631128362054769455701470948685934153473846544858711254852083129822043680640433703177195
|
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0,
4.789487294063948,
0
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0,
0,
21.773357888078852
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14.28425653565213
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1.392096051316443,
2.392671016895267,
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14.210403062493839
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16.282454835743557
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[
3.2964604786548173,
0.5359740741520491,
16.667895861504594
]
] |
[
true,
true,
true
] |
HIr3OPd2Pt8RhRu2
|
HIr3OPd2Pt8RhRu2
|
A8B3C2D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.1111111111111111,
0.4444444444444444,
0.05555555555555555,
0.1111111111111111
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[
78,
78,
46,
46,
44,
44,
78,
78,
77,
77,
78,
77,
78,
45,
78,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_54"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/9246/MD_7847141213906099305959246.json
| null |
{"id": "MD_7847141213906099305959246", "hash": "7847141213906099305959246304835106750382480381802543570464604136947916740660572610349488512795101277191507984226597976215843812407414123608265467834217767"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4555564342074335953610275
|
4555564342074335953610275252447949513887987868160231305025039282033305083788650398135234026898134248433544690164329690357292879257064793335182208270086389
| 2025-04-16T17:17:21
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -103.304965
|
[] |
[] | null | null | null | null | 9.405174
| null | null | null | null |
CO_5116547471554448512110826
|
5116547471554448512110826353823540688276552186656054848523576821581825543532175039552412475488059812078791135466332044748963141781709358209979453289405961
|
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|
[
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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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11.960714872998787
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1.361647330873039,
3.990665841456206,
11.980805494544324
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[
4.157200417642777,
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11.933471477473505
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0.046290252731497894,
14.186038237828319
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[
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0.02190684392794154,
14.159155048729355
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[
1.4257811336083461,
2.422147942118897,
14.269232646620663
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[
4.164719696069854,
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14.160140139265845
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2.27714119699619,
16.24967453144653
],
[
1.8773255013002197,
2.943525436166739,
16.64659246966785
]
] |
[
true,
true,
true
] |
HIrOPd3Pt4Rh5Ru3
|
HIrOPd3Pt4Rh5Ru3
|
A5B4C3D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.16666666666666666,
0.2222222222222222,
0.2777777777777778,
0.16666666666666666
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[
46,
45,
46,
46,
44,
44,
78,
45,
44,
78,
78,
45,
78,
45,
77,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_66"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/1827/MD_5993830289001288811921827.json
| null |
{"id": "MD_5993830289001288811921827", "hash": "5993830289001288811921827387282341519541323621636631688210437545673666655571402010291895108484305214365467237603590702842309507863191309500729197031360788"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4562138741534414066355383
|
4562138741534414066355383350306905427865103337094307556838888072373824501341220845383515159841242799660031780404929295657708707685724772436471256891202403
| 2025-04-16T18:04:40
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -115.80324
|
[] |
[] | null | null | null | null | 12.33671
| null | null | null | null |
CO_7430030990707975944960574
|
7430030990707975944960574961481249498096083935543713964819205262011621128188822462059900284407926107925304421836844803618799479677416313099201382251850567
|
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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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2.765211778508113,
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7.5
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0,
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0.04873417545169321,
1.5818499607607546,
11.93126865978028
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2.6959028441204262,
1.597112310738011,
11.947360404174498
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1.3967616911338936,
3.9526777453499595,
11.961582937169613
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[
4.141945227851038,
3.9930090405286123,
11.941088761877047
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[
0.036580102600415276,
0.02440671256467797,
14.116425048548766
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[
2.738593628666771,
0.036566216189164946,
14.10964821108096
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[
1.3977510113115692,
2.4245349046345566,
14.131764291787688
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[
4.158782155037495,
2.39370898321954,
14.190893866170459
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[
1.2493047931606576,
2.2970033041411044,
16.123374238547644
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[
1.8939452665577499,
2.9226283380537383,
16.537080176946098
]
] |
[
true,
true,
true
] |
HIr5OPd3Rh4Ru4
|
HIr5OPd3Rh4Ru4
|
A5B4C4D3EF
|
[
"H",
"Ir",
"O",
"Pd",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.16666666666666666,
0.2222222222222222,
0.2222222222222222
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[
44,
46,
44,
45,
77,
77,
77,
77,
77,
44,
44,
46,
45,
45,
45,
46,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_612"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/6582/MD_1131730244750085275736582.json
| null |
{"id": "MD_1131730244750085275736582", "hash": "11317302447500852757365823877212274511530513502263381586512169730497934127289575491015545840307027578148939787706417722049802420557499710164565913076867031"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4564656384009768683442365
|
4564656384009768683442365512896867614275873196479014942358262028486479624801016301372990529838529881437031000854423095537683063021362238729343888028984334
| 2025-04-16T17:20:25
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -101.015558
|
[] |
[] | null | null | null | null | 10.820019
| null | null | null | null |
CO_9008863835795685593520603
|
900886383579568559352060398913348789309324446440751033928696129052596072345464453632675575530794478749669969788027445423773895678638086820815759345496153
|
1124838622748833514454695330340528508878263890552552675121907050481652411398763179651830627975407370640706876463324031969682145421315142136715952783087339
|
[
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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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12.086347797558153
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3.975936108538605,
12.106803291982711
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12.002559254776983
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14.237195448760025
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14.24325691772007
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[
1.3994410091176157,
2.4242651529354484,
14.555558327764343
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4.158034452578328,
2.432900584721912,
14.286314269682114
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[
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16.521597289549167
],
[
1.9245689987413888,
2.919221142710882,
16.900074296763943
]
] |
[
true,
true,
true
] |
HIrOPd3Pt4Rh5Ru3
|
HIrOPd3Pt4Rh5Ru3
|
A5B4C3D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.16666666666666666,
0.2222222222222222,
0.2777777777777778,
0.16666666666666666
] |
[
78,
45,
77,
45,
46,
78,
45,
44,
78,
46,
46,
78,
44,
44,
45,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_296"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1297/MD_1040968859330939549481297.json
| null |
{"id": "MD_1040968859330939549481297", "hash": "10409688593309395494812976614461727176485716939200723773949767628576030677077085486982163056473352996923723151532951282168323826209886671324226551098258054"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4575496858535289609598726
|
4575496858535289609598726181213813435459759013595309605869620287441773183189627950326516030468022745487832047923882132336695957970004085759179888376090966
| 2025-04-16T18:13:42
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -106.895417
|
[] |
[] | null | null | null | null | 16.033797
| null | null | null | null |
CO_4747057567649660143745571
|
474705756764966014374557124335159553463700422510058085401424566027152454502851256187372778824758333201289853364783988362429961257320504703844645509283360
|
9619926565571526271410424617660375834998197672070092824853006010164370362029457392335446145452438887837781458041386011280728847804754567383123101660493630
|
[
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5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
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7.5
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1.6128845881522749,
11.987350181714724
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2.7539325697954937,
1.6154440962872747,
12.016674701539554
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1.381467645792438,
3.9498529249495147,
11.942397905810676
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4.147817024604102,
3.9803129813123412,
11.90782448949572
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0.019006065344549142,
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14.230763269856327
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2.792190174652215,
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14.243413519616404
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1.4208856814714454,
2.3994456937292137,
14.345465025651258
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4.173615799367502,
2.400656431175549,
14.263698820857533
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1.229797667578147,
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16.319939345260096
],
[
1.9406386233678798,
2.926614603532712,
16.70621055551444
]
] |
[
true,
true,
true
] |
HIr2OPdPt8Rh3Ru2
|
HIr2OPdPt8Rh3Ru2
|
A8B3C2D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.05555555555555555,
0.4444444444444444,
0.16666666666666666,
0.1111111111111111
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[
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45,
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77,
78,
78,
44,
44,
78,
46,
77,
45,
78,
78,
45,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_152"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9091/MD_1002701377873868127879091.json
| null |
{"id": "MD_1002701377873868127879091", "hash": "1002701377873868127879091512772610991607266991854844974189780125551197533607357748713284503313405609892050992407674705118287745073752414499038159686236736"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4565904471232002625599953
|
4565904471232002625599953665485142050117874626028799748794559260503595553189700427698473575600691152399149447757513442959663113092566107276853186951643110
| 2025-04-16T16:55:24
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -97.152164
|
[] |
[] | null | null | null | null | 22.385901
| null | null | null | null |
CO_5587838484584594124645051
|
5587838484584594124645051583177416345873527414944038089297404820933897230209167108304293384467277391908971799729963913327964379011141175803468177439910347
|
1672272895927317535763755896563370469757480893554490470306051441712009746073584192722442118818649337311883957278537083705347536060243463425216340291726725
|
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0
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[
0,
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0
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[
0,
0,
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16.495995521866877
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[
1.8590572804101104,
3.043598753274647,
16.868181403326133
]
] |
[
true,
true,
true
] |
HIr2OPd5Pt4Rh2Ru3
|
HIr2OPd5Pt4Rh2Ru3
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.2777777777777778,
0.2222222222222222,
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0.16666666666666666
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[
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78,
44,
77,
78,
77,
45,
78,
46,
46,
78,
45,
46,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_458"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0308/MD_7644124050392952021230308.json
| null |
{"id": "MD_7644124050392952021230308", "hash": "7644124050392952021230308597772489869075088547838743680948298242026301092348719014330729169478049804382607162086284662943395190751906846710765730077236282"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4572343659917932002755206
|
4572343659917932002755206684053397980203283525193888383178584643448846362161392526416947662416935630361374880154554071967749725086204168747871777502669455
| 2025-04-16T18:43:29
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -100.524873
|
[] |
[] | null | null | null | null | 19.257269
| null | null | null | null |
CO_9232539074530216851656981
|
9232539074530216851656981072316531005916829569672032709054086155544541470029662941763699382048318005096034114254796160375112632926222437396988915797483363
|
3466982143902815418015794070517805482680278149206398021001649480855069416228989079006245264855683128794557273849342342344524872606755011995600546668994503
|
[
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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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16.505542234663732
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[
1.9156972216079413,
2.9493731337751092,
16.844644305835043
]
] |
[
true,
true,
true
] |
HIr2OPd4Pt4Rh3Ru3
|
HIr2OPd4Pt4Rh3Ru3
|
A4B4C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.2222222222222222,
0.2222222222222222,
0.16666666666666666,
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[
77,
46,
46,
45,
44,
44,
45,
77,
46,
78,
78,
46,
44,
78,
78,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_162"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7239/MD_1083077974029963770037239.json
| null |
{"id": "MD_1083077974029963770037239", "hash": "1083077974029963770037239161593084562244095839763068282732794465790179127668575402198025777573399866420839456843076248784487449624846421341280121230469426"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4571852900739552062794544
|
4571852900739552062794544487282679617689805451931901191300045684757522259534811670624160177274685705953811456770471775312249840645348644588778205277129664
| 2025-04-16T21:23:51
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -101.916532
|
[] |
[] | null | null | null | null | 15.208308
| null | null | null | null |
CO_8694067693070194682744526
|
8694067693070194682744526795683032462797910268636684783094596128993266107287184507431248128981395471518520719626075573558878667613372935655044595856243468
|
11408550925517528318338186848408545939018653377901130672777341513539042062648054423495532902831515996658348322618767342477696165525961381762468291085251942
|
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0,
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0
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[
0,
0,
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16.35064261428288
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[
1.8889018918903622,
2.9076972448886833,
16.750029540543526
]
] |
[
true,
true,
true
] |
HIr2OPd3Pt5Rh4Ru2
|
HIr2OPd3Pt5Rh4Ru2
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.16666666666666666,
0.2777777777777778,
0.2222222222222222,
0.1111111111111111
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[
78,
45,
44,
45,
45,
78,
77,
77,
46,
78,
78,
44,
46,
45,
78,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_759"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/1686/MD_2548289496224659705181686.json
| null |
{"id": "MD_2548289496224659705181686", "hash": "2548289496224659705181686333993047228161955103374017316472928537100902166911804360423558671026559496810541464598456578634569512400582140207135280489962404"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1056006620422198212970750
|
10560066204221982129707508482702908290341747780663904996155491953956973637250665453650338176216149995532048417224801605607790013109865597969424066574203871
| 2025-04-16T20:35:24
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -119.280404
|
[] |
[] | null | null | null | null | 14.481116
| null | null | null | null |
CO_1271731218879505596028080
|
12717312188795055960280806663842666963371467148244866155675264544321148200539794938275750332814696237878123637187711578720750352715100382253641865718507696
|
7103848773655102958660489578512764653511072787763498706837395247455704452511553181394738221467379754632527284606766415239494069626603158985765244251495131
|
[
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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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14.09753016440614
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14.302703098254758
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16.302745224453016
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[
1.3480063314607915,
3.261968042482675,
16.648634801345594
]
] |
[
true,
true,
true
] |
HIr5OPd2PtRh3Ru5
|
HIr5OPd2PtRh3Ru5
|
A5B5C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.16666666666666666,
0.2777777777777778
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[
46,
44,
77,
44,
44,
78,
77,
46,
77,
45,
45,
44,
77,
77,
45,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_554"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0831/MD_7333996232020598229970831.json
| null |
{"id": "MD_7333996232020598229970831", "hash": "7333996232020598229970831922192638744915415878334841715416898988939996942707854286419728386706628716841169075883480900680235478701532515987526098655841873"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4584554351364897275780581
|
4584554351364897275780581888430140272498777243324141223758409549133470575284251092822611611649293691619858266989721454277894447806816975402310785195148781
| 2025-04-16T21:30:02
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -89.8244
|
[] |
[] | null | null | null | null | 13.985684
| null | null | null | null |
CO_8830571460300979759260710
|
8830571460300979759260710915450876438787463478960448962451992742620802111857514451441624930498920161263601401582304907083152424109620754340216636113954398
|
3827768113849629663109488371328405734470724743336253444254713221197097217028625869767816466384364691748059933280112633284140285400968117886930519730762977
|
[
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0
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[
0,
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0
],
[
0,
0,
21.773357888078852
]
] |
[
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[
1.8615168543111114,
3.1016952868628183,
16.633201248889733
]
] |
[
true,
true,
true
] |
HIr2OPd7Pt5Ru2
|
HIr2OPd7Pt5Ru2
|
A7B5C2D2EF
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.3888888888888889,
0.2777777777777778,
0.1111111111111111
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[
46,
46,
78,
46,
44,
46,
78,
77,
77,
78,
44,
78,
46,
46,
78,
46,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_776"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/5431/MD_4744942996269525886655431.json
| null |
{"id": "MD_4744942996269525886655431", "hash": "4744942996269525886655431636361853939256426303497017250504613927022869312440479949754478624203446977204910652920612065130258996724995387537204168390060746"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1056477548526109991547030
|
10564775485261099915470306143278978356843329517533493215033243199171948920095958856255857079265862062126089570650157979646856389735177390823408614339725960
| 2025-04-16T21:21:56
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -120.519722
|
[] |
[] | null | null | null | null | 4.595063
| null | null | null | null |
CO_1224067261757255548388451
|
12240672617572555483884514523082056982323614304917238483503692803747295296751129882411843946706175420614645499993931549821979031553623380471503357229960738
|
3467629285249202495882300838625644289008040544024432326645016789997656017764172841495139921676893109739827289678034418227412763397547481710072544060487914
|
[
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0,
0
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[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
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[
[
0,
0,
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2.753932642349132,
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11.949137415199168
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1.3540244827074894,
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[
4.169405771244955,
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11.903273242324424
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[
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[
2.7661428949061317,
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[
1.3458947656945552,
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[
4.163080832702907,
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[
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16.09281037715766
],
[
1.9012877114998747,
2.92908283051634,
16.520020466455076
]
] |
[
true,
true,
true
] |
HIr5OPd3Rh2Ru6
|
HIr5OPd3Rh2Ru6
|
A6B5C3D2EF
|
[
"H",
"Ir",
"O",
"Pd",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2777777777777778,
0.05555555555555555,
0.16666666666666666,
0.1111111111111111,
0.3333333333333333
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[
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45,
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77,
45,
77,
44,
77,
77,
44,
44,
77,
44,
46,
44,
44,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_644"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7215/MD_7743931169195203364277215.json
| null |
{"id": "MD_7743931169195203364277215", "hash": "7743931169195203364277215517497677735844173003357236057722789582766196650825441119890429130213919091178825513971601257031829625477754158522198107316039357"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1055593675610807669197102
|
10555936756108076691971022625762423331637175914127804597297620394187825291034419964393971111359374292123178042441856070108634706828994700758258158135179560
| 2025-04-16T21:09:01
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -101.573233
|
[] |
[] | null | null | null | null | 4.17961
| null | null | null | null |
CO_8027180144042467917023095
|
802718014404246791702309506690331321766822060397862385922796708226232095255322229321924893424306543190422540277961264270503694781974368321050855668283022
|
6632833266720762404532545489865959218812022100665051331061733050747098953959686228882596045590585517179399154861538314374799755802922158864474279135294719
|
[
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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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4.134924193962372,
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[
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2.758830801804288,
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14.222351808500445
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[
1.4358027075486302,
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[
4.156591606268167,
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14.198008535500657
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[
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16.309400076345202
],
[
0.4710359579457261,
0.48254421852941287,
16.775928554369376
]
] |
[
true,
true,
true
] |
HIr4OPd5Rh5Ru2
|
HIr4OPd5Rh5Ru2
|
A5B5C4D2EF
|
[
"H",
"Ir",
"O",
"Pd",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.2777777777777778,
0.2777777777777778,
0.1111111111111111
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[
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44,
77,
77,
46,
77,
46,
45,
46,
45,
46,
45,
44,
45,
77,
45,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_16"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6599/MD_2404533726017990523716599.json
| null |
{"id": "MD_2404533726017990523716599", "hash": "2404533726017990523716599288276246081432157917971979978719969861657867612130088005580554345773533127925206691962016061252114062665610740185871464535014082"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4613708248548424056314879
|
4613708248548424056314879896235488470230299096214186473807071288865499268237126776137607477093051939384493676840116058915257059927770460398807458192260987
| 2025-04-16T17:32:32
|
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
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[
0,
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0
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[
0,
0,
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[
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1.3707186304321135,
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11.93305445450527
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11.952175349013158
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[
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14.146402321245075
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[
2.762836699388554,
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14.250094894319021
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[
1.255172614304118,
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14.61817231658132
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[
4.2257722702946285,
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14.18912654379022
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16.51863061353426
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[
1.9901352454352688,
3.091019860791019,
16.80543173477806
]
] |
[
true,
true,
true
] |
HIr3OPd3Pt2Rh5Ru3
|
HIr3OPd3Pt2Rh5Ru3
|
A5B3C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.16666666666666666,
0.1111111111111111,
0.2777777777777778,
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] |
[
45,
44,
45,
46,
45,
78,
44,
77,
46,
46,
45,
45,
77,
78,
44,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_595"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/2739/MD_7967553740645384726272739.json
| null |
{"id": "MD_7967553740645384726272739", "hash": "7967553740645384726272739778324778958702445337564703972171082857589842025800405142745703832474320374877129825291148874676071576331085965347802512283695063"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4600423676156594134702234
|
4600423676156594134702234420451237318526614525608741188384584302689990151875413358368620391562161592770070461335875156663202817132357805566391314394976445
| 2025-04-16T21:43:25
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -119.653179
|
[] |
[] | null | null | null | null | 8.672729
| null | null | null | null |
CO_2621810075862455882309715
|
2621810075862455882309715795896348018166082881115095019100072244833446651898845107366456283233116238945993229119996007167856744567537826692392938787715515
|
6571429407466768046005953163330964936346815094302050309920730801448763076363079121496569211169077929481798422275404060770352495674874773469803671147837855
|
[
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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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11.989348738223672
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1.3542407258806393,
3.9832378796448715,
11.985340079337318
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[
4.152356253455581,
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11.9446011104502
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[
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14.119761234131618
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[
2.742187998906008,
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14.132219387678873
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[
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2.406131080651003,
14.28810273451601
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[
4.14485846411209,
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14.151573497378246
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[
1.2120785348221292,
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16.24234313990787
],
[
1.3599797451407785,
3.4186263174998266,
16.558984432953103
]
] |
[
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
] |
[
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78,
45,
77,
45,
77,
77,
78,
44,
78,
77,
77,
44,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_698"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5870/MD_1287228687053674686875870.json
| null |
{"id": "MD_1287228687053674686875870", "hash": "12872286870536746868758703796752812863737506542725538415662098009254699317524922866618782575501656126648331451623792809844030675865844035628746156834160662"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4611548380893042485884184
|
4611548380893042485884184359508297872923855637684790988636822829007013569298979743539567406871144415740841342449240647764598191425316085954877360920122034
| 2025-04-16T21:37:17
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -98.164669
|
[] |
[] | null | null | null | null | 9.216487
| null | null | null | null |
CO_7548997757260029314092044
|
754899775726002931409204487921319949406277768672209186327899309714002591240231284439616654302730690999856257532025411051506062398032856554244521579722236
|
5247915802363632700715668718947162420642404483710106525454778119301815857849141927973260566214007255514127331053941524569909840560174861979536740284419733
|
[
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0
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[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
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[
2.805140241065027,
-0.015329605228145807,
14.259894299885405
],
[
1.3904542863813114,
2.3876558385345272,
14.150333591630293
],
[
4.199975556136452,
2.35774284556622,
14.196839085859914
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[
1.2336765791487636,
2.3248919833443935,
16.144872422911465
],
[
1.9057509447868355,
2.934744323266227,
16.53752899181393
]
] |
[
true,
true,
true
] |
HIr2OPd6Pt2Rh2Ru4
|
HIr2OPd6Pt2Rh2Ru4
|
A6B4C2D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.3333333333333333,
0.1111111111111111,
0.1111111111111111,
0.2222222222222222
] |
[
77,
46,
45,
46,
44,
46,
46,
78,
44,
45,
44,
46,
44,
46,
77,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_193"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1477/MD_7294261273282009388701477.json
| null |
{"id": "MD_7294261273282009388701477", "hash": "7294261273282009388701477125712308884343937240746152241712017998962568004699152830751202920849738147363467482141548181031276734689725394031796482527030284"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4604607470744024504114863
|
4604607470744024504114863203437039620427990807170928347907156887948118670657308960943030112150950081523494921196721803810101549822921545498586356866998231
| 2025-04-16T20:10:30
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -103.062882
|
[] |
[] | null | null | null | null | 13.841918
| null | null | null | null |
CO_1317297670987596970402615
|
13172976709875969704026150481136990639872872565138622474182361600071548178636836430263601388034838391569718057873915413762049348942750654155331336610288808
|
10681442369583800538367559166252191515367635354819095499635021421825200314127603696874715178188879226244641319717334205993730379416433676331514520724706053
|
[
[
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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[
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[
0,
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[
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9.757785962692951
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[
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1.612918058371633,
11.906257869431043
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[
2.755463163744733,
1.5728222818416147,
11.96899535960853
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[
1.3755303415757691,
4.0007524564522035,
12.006065101116732
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[
4.158130029723185,
4.017047698541389,
11.994049665875353
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[
0.03011670060446463,
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14.344257208759434
],
[
2.798892221340337,
-0.010481345830092798,
14.356393629010636
],
[
1.4067216802186961,
2.3606086976357417,
14.235338791448884
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[
4.183901064894016,
2.3740876943587095,
14.220721183201315
],
[
2.67897061083188,
-0.15651448301620088,
16.32621123605355
],
[
3.261527628051175,
0.5539275931596681,
16.69508113184701
]
] |
[
true,
true,
true
] |
HIr2OPd3Pt4Rh5Ru2
|
HIr2OPd3Pt4Rh5Ru2
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.16666666666666666,
0.2222222222222222,
0.2777777777777778,
0.1111111111111111
] |
[
45,
78,
45,
44,
45,
44,
77,
45,
77,
46,
46,
78,
46,
45,
78,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_80"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4543/MD_1140865843053170034194543.json
| null |
{"id": "MD_1140865843053170034194543", "hash": "11408658430531700341945439421522118505444117279743348624687449288716361947903819347032230948096022819321532537468025510891347748639149533831348248461742706"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4604220438535706966232441
|
4604220438535706966232441511724883773945362976779738406131670570246296808173818029393312766269200012314478084175308624239776090875117115566398205149112107
| 2025-04-16T20:29:09
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -98.502974
|
[] |
[] | null | null | null | null | 9.573911
| null | null | null | null |
CO_1333636207013451453452490
|
13336362070134514534524902187399448049015535945453514401537844341533316917419816821920812366762424576429983319547026408355954985140599828402224959466684712
|
12064940758883845188215037907533045156577211346925662233552089518596830692266554251314970785924197341151690926067409077317683288288685057427388490024518707
|
[
[
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,
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[
4.147817667762169,
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[
0,
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[
0.021546453147942454,
1.589368685767805,
11.974703161354954
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[
2.7475985487473817,
1.6199400050086339,
11.960949147451114
],
[
1.3248646930082995,
3.9461888159323038,
11.974282480093427
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[
4.133570397177028,
4.003430040251598,
11.94434819066921
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[
-0.03455914026376773,
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14.261488507601598
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[
2.7117581834769604,
-0.010015696964377244,
14.187491757791491
],
[
1.4152862849314278,
2.391574962770163,
14.192966930079269
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[
4.1346845494439055,
2.367091657896819,
14.161654137144403
],
[
1.142036493201149,
2.548828779965913,
16.14848911157656
],
[
1.7670687902138755,
3.2435703732408627,
16.479944177452037
]
] |
[
true,
true,
true
] |
HIr3OPd6PtRh3Ru3
|
HIr3OPd6PtRh3Ru3
|
A6B3C3D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.3333333333333333,
0.05555555555555555,
0.16666666666666666,
0.16666666666666666
] |
[
44,
46,
46,
45,
45,
44,
46,
77,
77,
46,
44,
46,
46,
78,
77,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_756"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2704/MD_1694599773432212260422704.json
| null |
{"id": "MD_1694599773432212260422704", "hash": "1694599773432212260422704402548582568085703119411508508437925494073609150251268426500464843077223882365563845703143128474675259284019547194742497255265375"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4601491293457689519306308
|
4601491293457689519306308837103252525154025149738223170894067311862853714839151651615635716874442563584077184944243515139367633490847323060194483665458274
| 2025-04-16T15:43:19
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -102.614401
|
[] |
[] | null | null | null | null | 5.221974
| null | null | null | null |
CO_1210681080124880959959868
|
12106810801248809599598683002059051426681106344790349714313769704317996776596011609072718073458837042154964882720132398859209214736830193969216153678493023
|
5238428186670768949771883754334189669111124150325602949993476827249250099734977642455450627272675019439598041611354460384386822207849954153913586635953384
|
[
[
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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0.7982478823439912,
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[
4.147817667762169,
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[
0,
3.192991529375965,
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[
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[
0.010096752720504391,
1.590281229192877,
12.047414719103923
],
[
2.7094508979688112,
1.5928398530106578,
12.059809729613779
],
[
1.4281000086250926,
3.9185023650945574,
12.040259921411613
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[
4.174556774559426,
3.989175996578055,
11.970741172045965
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[
0.00008446812824796117,
-0.03267726862371763,
14.325006836656549
],
[
2.7431768488464834,
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14.137144904298141
],
[
1.483603347744624,
2.407524028374991,
14.321560009980727
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[
4.087660870068532,
2.3779489433822065,
14.229690100325664
],
[
1.1965850546567534,
2.370821922498868,
16.259570790427162
],
[
1.8736539717135337,
2.931091598353946,
16.713391423693547
]
] |
[
true,
true,
true
] |
HIr2OPd4PtRh6Ru3
|
HIr2OPd4PtRh6Ru3
|
A6B4C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.3333333333333333,
0.16666666666666666
] |
[
44,
44,
45,
46,
78,
45,
45,
45,
46,
45,
77,
46,
46,
77,
44,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_487"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/9002/MD_2844141242573662244639002.json
| null |
{"id": "MD_2844141242573662244639002", "hash": "2844141242573662244639002258071413745745793372425843694123596001422040976509036677824132090882539564025399910605970079925270292513773587559804991850958045"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1018002820210814351912834
|
10180028202108143519128341885513021251030976796509257248732099893512567639415729133468497157395672182265475499878912642203652170680602745763529412438524838
| 2025-04-16T20:04:52
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -104.396679
|
[] |
[] | null | null | null | null | 18.627468
| null | null | null | null |
CO_7264420254559558041163597
|
7264420254559558041163597403907438738227485533030352985182522906089207652762453696103405829920070538986590322926300609861750423509004312221382667738915420
|
4204630734527510147310266825401401782864936966765742655661127116674152692282065153656090935747860748663212410594874222733930873006328637864706010993261522
|
[
[
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
],
[
4.147817667762169,
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7.5
],
[
1.3826058892540565,
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[
4.147817667762169,
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[
0,
3.192991529375965,
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[
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[
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1.5835131298209166,
11.981809055621273
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[
2.815965838243151,
1.613891931118163,
11.948341397575835
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[
1.392886074087872,
3.9752590766084475,
11.997497531453623
],
[
4.147060341339348,
4.013992114711564,
11.933280246815832
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[
-0.02443226698073809,
0.04275977294725566,
14.096693322898613
],
[
2.7844465126885773,
0.039913865862035325,
14.218009692995901
],
[
1.3854797106377579,
2.439301088113713,
14.291084974733735
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[
4.177864798345712,
2.3921927690350433,
14.104740593898878
],
[
1.2591334410547987,
2.2449244736642893,
16.31138276975591
],
[
1.8791621350265229,
2.913108921064653,
16.69462564296976
]
] |
[
true,
true,
true
] |
HIr2OPd3Pt4Rh4Ru3
|
HIr2OPd3Pt4Rh4Ru3
|
A4B4C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.16666666666666666,
0.2222222222222222,
0.2222222222222222,
0.16666666666666666
] |
[
78,
44,
77,
78,
78,
44,
46,
78,
77,
44,
45,
45,
45,
46,
46,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_668"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/7740/MD_3974701924235822730937740.json
| null |
{"id": "MD_3974701924235822730937740", "hash": "3974701924235822730937740901748974966448096073426044679331251414218135437456670350879407594024634830828738510584714115418239375168233956200819165378768897"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_4617696757033212089666578
|
461769675703321208966657865163823184683304244599300975409916148761110472984356321339540069927236726193483260982648394873334657468427498508938435601916356
| 2025-04-16T21:29:37
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -104.827072
|
[] |
[] | null | null | null | null | 19.16546
| null | null | null | null |
CO_1543413365419741437374149
|
1543413365419741437374149072819965591123197254514041689443971786710669084918051017117744985412637085686804586444086288884864670760619639906129754332980884
|
11242095907007415018004954059429365799681209546949515338721593910661598178816347438837456088521332939714144266640141070184603561853230212516583544962057667
|
[
[
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
],
[
4.147817667762169,
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[
0,
3.192991529375965,
9.757785962692951
],
[
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3.192991529375965,
9.757785962692951
],
[
0.011635463348486256,
1.5891542125404108,
12.011653251189745
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[
2.7586582224920977,
1.6262638116428627,
12.031221104547473
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[
1.3832159610192882,
4.010331461410534,
11.99269589189298
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[
4.139379994067409,
3.9929134229009255,
12.005370736674877
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[
-0.05973840003509208,
0.054369353857032766,
14.159006582934515
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[
2.7659573195999285,
0.05778640377149855,
14.298889212896965
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[
1.3700727698135813,
2.421217368764856,
14.422675608194803
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[
4.197990107074822,
2.4090310330653715,
14.169773610839579
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[
1.2327934438560766,
2.516221673707528,
16.447231459831436
],
[
1.4344020680023069,
3.4511759456059576,
16.700812273760583
]
] |
[
true,
true,
true
] |
HIr3OPd3Pt5Rh2Ru3
|
HIr3OPd3Pt5Rh2Ru3
|
A5B3C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.16666666666666666,
0.2777777777777778,
0.1111111111111111,
0.16666666666666666
] |
[
44,
46,
78,
45,
44,
45,
46,
78,
77,
77,
46,
78,
77,
78,
78,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_213"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1567/MD_8532740996523535678791567.json
| null |
{"id": "MD_8532740996523535678791567", "hash": "8532740996523535678791567819922016501487310851243545918286062086208024663391962794298163022707768098010821295867150016360901509371955540087620286508363676"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4625875319766287170006290
|
4625875319766287170006290215784241639786980641471933265455739151258749103113013024248667673501842584849939850436157279043482321372318764125464176124775582
| 2025-04-16T21:12:08
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -106.486664
|
[] |
[] | null | null | null | null | 11.841524
| null | null | null | null |
CO_9335727844603045562521956
|
9335727844603045562521956072952060686088568084013835337828238142729449499501567933009932528957497759244192214028123912417796737262098803133434114994470380
|
6726448433080848730443641991509199689532832565542853116965858085625646835635460588946528711676655846473193698692205771259187595816629875899120923923983510
|
[
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0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
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0,
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[
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[
0,
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[
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[
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1.5787368026314241,
12.057929293040244
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[
1.3999844916420032,
3.9647707960352845,
12.03588301212045
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[
4.1998203553116396,
3.9961116252351743,
11.991297811685566
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[
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14.135748376151748
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[
2.7580206693236806,
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14.377765653428698
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[
1.32596285429291,
2.4058397638405977,
14.394723020478146
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[
4.242208346786503,
2.3809746336654536,
14.140800204924865
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[
1.490008919866938,
2.1426003273662815,
16.35128494378421
],
[
1.880094686253155,
2.973285464452921,
16.724288754181966
]
] |
[
true,
true,
true
] |
HIr4OPd4PtRh4Ru3
|
HIr4OPd4PtRh4Ru3
|
A4B4C4D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.2222222222222222,
0.16666666666666666
] |
[
77,
45,
45,
44,
46,
44,
77,
46,
77,
78,
46,
45,
77,
46,
45,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_686"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/2692/MD_4972571592380407007742692.json
| null |
{"id": "MD_4972571592380407007742692", "hash": "4972571592380407007742692079998446373745840565434882049633036251966872802725916318550449302722954953972259832470016332051815345615501310175333971344181827"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1058826043389713520375324
|
10588260433897135203753249700522110448553120634141470651478623537546271856938854404228367988892482364587657329284096699668737979980415008836531937458269668
| 2025-04-16T20:33:59
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -111.553034
|
[] |
[] | null | null | null | null | 14.107097
| null | null | null | null |
CO_1038838130358077594301908
|
10388381303580775943019085622828666227122603075546485388142593785970713419789291494308777223341220981046872248763174433165440504705817356039624794077524248
|
10385098720867984520704204490467337106202968389025602323253422084457124541605883143274727237484347527064834340292458481331991323229056537559560429995683414
|
[
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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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4.147817667762169,
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[
0,
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[
0.001971792290723226,
1.6116021314213018,
11.96270357711822
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[
2.7220585856659163,
1.5848392305556174,
11.993821510932932
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[
1.3894516244968296,
4.000280455954661,
11.978295253210035
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[
4.13576060254572,
3.99374703564466,
11.947656833653083
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[
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0.0011886269215990726,
14.214306836835805
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[
2.8432650848378285,
0.027858675571460254,
14.14907288753447
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[
1.395620638058515,
2.411972494788392,
14.33294243437132
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[
4.083024715595703,
2.4065915509191975,
14.151136543702949
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[
1.2343071832340893,
2.2824273481053203,
16.31509556551422
],
[
1.9209491930738072,
2.8740058919718297,
16.711580521318417
]
] |
[
true,
true,
true
] |
HIr4OPd2Pt4Rh3Ru3
|
HIr4OPd2Pt4Rh3Ru3
|
A4B4C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.1111111111111111,
0.2222222222222222,
0.16666666666666666,
0.16666666666666666
] |
[
46,
77,
78,
46,
44,
45,
44,
77,
78,
77,
78,
78,
45,
44,
45,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_263"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/2640/MD_5710161027401507480002640.json
| null |
{"id": "MD_5710161027401507480002640", "hash": "5710161027401507480002640283678534053748811684725196261159876976824052976519241600866654108073035535179144656303835507340012803984447140059352142668325459"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1059184437605133502231020
|
10591844376051335022310202960762229506217871145603389591791991201975379174886653032018532746794073778807427035821226235324297740633674837258759111897985297
| 2025-04-16T21:22:14
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -100.231005
|
[] |
[] | null | null | null | null | 21.912319
| null | null | null | null |
CO_9908833975242980027728222
|
9908833975242980027728222171674161175889109844859339401326363945927524309582589901619282977346940075287690821169649037435123547890430896318894205059079254
|
4100490625571326563399954031816040765157780054134277148338573234702366085755093104572612234841060710457326701069844947315360634718252559211288688763402176
|
[
[
5.530423557016226,
0,
0
],
[
0,
4.789487294063948,
0
],
[
0,
0,
21.773357888078852
]
] |
[
[
0,
0,
7.5
],
[
2.765211778508113,
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7.5
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[
1.3826058892540565,
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[
4.147817667762169,
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[
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[
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[
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1.5870866370491825,
12.018225519819765
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[
2.7254076454687883,
1.6083445257274744,
12.035708113223285
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[
1.3599609620695452,
3.98043622844045,
12.015152026269378
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[
4.1261621569929545,
3.9827243580439204,
12.020008373633697
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[
-0.015297983529961829,
0.008650956376359408,
14.23871667389059
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[
2.8025307300093165,
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14.210195089302404
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[
1.3886004747391212,
2.3920854657045596,
14.475950733714853
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[
4.138541729260753,
2.405668012447573,
14.35148493626376
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[
1.3187622992847723,
2.2491913207567262,
16.497032977076255
],
[
1.8914664244407837,
2.970717310449681,
16.85920331729275
]
] |
[
true,
true,
true
] |
HIr4OPd5Pt2Rh3Ru2
|
HIr4OPd5Pt2Rh3Ru2
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.2777777777777778,
0.1111111111111111,
0.16666666666666666,
0.1111111111111111
] |
[
77,
44,
45,
44,
77,
78,
46,
77,
45,
46,
46,
77,
78,
45,
46,
46,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_817"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/6892/MD_9446724227315306745636892.json
| null |
{"id": "MD_9446724227315306745636892", "hash": "944672422731530674563689220007718354763895096739987506929075023798868237349575442942021936386060670332585385655669562285297249439032506445728201041927182"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1059590670022125387946443
|
10595906700221253879464437918510683869881624954306912203621244949204554788088985254402738885031257317714363771793488894884618181544716954647786114893043125
| 2025-04-16T18:47:35
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -101.699555
|
[] |
[] | null | null | null | null | 8.838716
| null | null | null | null |
CO_4753464252061147184532875
|
4753464252061147184532875524377566140715370104061241223287778791860325674892737274080242650579797081592427307274923205094310116433782700905202707343649892
|
9136264545231669109163743093061393906659053323088010067810071512963252866061173039239907867946757326690416107118372204672924367605025694887236040170805514
|
[
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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,
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[
1.3826058892540565,
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[
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[
1.3826058892540565,
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[
4.147817667762169,
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[
0,
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[
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[
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1.6288136774264292,
11.96841144131294
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[
2.7527088214996414,
1.6168656157534798,
12.027510519122844
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[
1.3884397124571288,
3.9931507280219503,
12.033570225785732
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[
4.160095685292639,
4.028401067135748,
11.981679035134666
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[
0.007679496132634038,
0.020715195459976587,
14.200375626151558
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[
2.7886730577837353,
0.016863807511683614,
14.325678964574251
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[
1.397903559272817,
2.4143303266616716,
14.27457936661747
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[
4.178125553364174,
2.4372950535227957,
14.193654700421222
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[
1.2575223442568553,
2.2895140866391546,
16.26165615174575
],
[
1.8964636206201502,
2.93892220671056,
16.649378352905007
]
] |
[
true,
true,
true
] |
HIr4OPd4Pt3Rh4Ru
|
HIr4OPd4Pt3Rh4Ru
|
A4B4C4D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.2222222222222222,
0.16666666666666666,
0.2222222222222222,
0.05555555555555555
] |
[
44,
77,
46,
78,
45,
77,
46,
46,
45,
78,
45,
77,
78,
46,
77,
45,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_833"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/3200/MD_9972104773297030505083200.json
| null |
{"id": "MD_9972104773297030505083200", "hash": "9972104773297030505083200660854955175285434233763832561078725818946427965045143121912436671388219284867398946015873624957050928418230825725901121020729475"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1018347731376816437739903
|
10183477313768164377399034204524288277792948586598829836529848533247590467169188565809076152661687622961300329225714410035419252170185432473259973004421889
| 2025-04-16T19:05:56
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -111.997113
|
[] |
[] | null | null | null | null | 11.09291
| null | null | null | null |
CO_1146895243646747181067953
|
11468952436467471810679535466457924037749592018483390488771665846466355869813203760892375801730626703235589626888607891581234315966338484141843594360049850
|
3430421770790182243169474619569588478494086302547986906877590954080804127805824786461016639182471356959759263388064259935880585720709011493209171818505611
|
[
[
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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[
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[
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[
0,
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[
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[
0.026251478304234716,
1.5936676320737202,
11.968234221641751
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[
2.7479271448715488,
1.6524324209969707,
11.963280019273961
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[
1.4097522223814525,
3.985522591095763,
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[
4.109047214788038,
3.993451611021351,
11.937264406351282
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[
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14.164384520638862
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[
2.782525278549629,
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14.173809003757079
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[
1.3566021230481276,
2.394452025500004,
14.263724669586813
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[
4.154939300836173,
2.433863866551562,
14.10300253848711
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[
1.2720962410967585,
2.317463400901462,
16.25501979342182
],
[
1.9456617663964997,
2.9428764093674795,
16.6201456874484
]
] |
[
true,
true,
true
] |
HIr3OPd3PtRh4Ru5
|
HIr3OPd3PtRh4Ru5
|
A5B4C3D3EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.2222222222222222,
0.2777777777777778
] |
[
44,
44,
45,
46,
44,
45,
46,
44,
46,
44,
45,
77,
45,
78,
77,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_342"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/1865/MD_6685042738545338987991865.json
| null |
{"id": "MD_6685042738545338987991865", "hash": "6685042738545338987991865611978417022625592578819788825575052026632506022027377110053910010719969765660555325319380199804138831887541894799207093722428245"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1058370194002269828095134
|
10583701940022698280951346683747060935949730955657018335109301358919753238999283632651023252318498195798344610109818272741125767921386350834890890781697330
| 2025-04-16T21:37:22
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -102.736699
|
[] |
[] | null | null | null | null | 7.740408
| null | null | null | null |
CO_3237752781876600856628635
|
3237752781876600856628635161484518597389041735425991289892256873961609739507158996993184729841510534436189702768077315797620264831510580009101074670243164
|
1433618730742814998949148240608246327136245960368490813878046098445977123870598010647721233886691408978715103224877296230357054450851862101866680752376334
|
[
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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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12.053133323629977
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[
2.7286078816841286,
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12.101190473561806
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[
1.3878730409625126,
4.020898975567023,
12.074429177064404
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[
4.127284801840273,
4.044192142073705,
12.049783701619416
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[
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0.029959409413209948,
14.27939635332953
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[
2.795096906704821,
0.007045896075858819,
14.461509535294711
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[
1.3787639019176328,
2.4065951731339217,
14.283320711621968
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[
4.171399337456067,
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14.189369640337532
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[
1.2446895071761868,
2.297209696503196,
16.27501348020667
],
[
1.925822824375811,
2.899888204105395,
16.664445224050304
]
] |
[
true,
true,
true
] |
HIr4OPd4Pt3Rh3Ru2
|
HIr4OPd4Pt3Rh3Ru2
|
A4B4C3D3E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.2222222222222222,
0.16666666666666666,
0.16666666666666666,
0.1111111111111111
] |
[
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44,
46,
44,
45,
78,
78,
46,
45,
77,
78,
46,
45,
46,
77,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_153"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/2214/MD_3055869028865511161492214.json
| null |
{"id": "MD_3055869028865511161492214", "hash": "3055869028865511161492214456514674958682668585806760727361346695225826692749097391010450368408970316286335367852972823312375139419326881158400009972844800"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1058563259654145739421176
|
10585632596541457394211766116111060074269820036929235626943654382765251486515322489783697124915737534514678485611033149232657457622504665451668563107468236
| 2025-04-16T21:52:07
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -105.795131
|
[] |
[] | null | null | null | null | 20.935179
| null | null | null | null |
CO_8966885312376027187203853
|
8966885312376027187203853665173119848574569801236051560649106789435353965607018387405686969874161267497784905530440570405302460573140577328508697612660072
|
10207395835517658713348492817570890317170500113910700419650083134434614271188490297093422324885736791600768315198816069189071560831936970689479881108267085
|
[
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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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7.5
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[
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7.5
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0,
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[
0.013954453677830873,
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11.982676912706733
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[
2.7253253529527806,
1.590961792822657,
11.978338230937027
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[
1.39907719489951,
3.9667335576872538,
11.989379042313368
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[
4.157826859865585,
4.000142365767881,
11.949739976139677
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[
0.018495054394335964,
0.040343223929394656,
14.258547500860574
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[
2.8089328809759615,
0.029666941041127874,
14.088057723579066
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[
1.4115718404841928,
2.4398239350297377,
14.339453954226785
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[
4.112425886356505,
2.396858332857064,
14.173850690849623
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[
1.2305987715330684,
2.2877464368752207,
16.35111137402858
],
[
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,
0.16666666666666666,
0.2222222222222222
] |
[
77,
44,
77,
78,
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/7637/MD_6846709538870588392517637.json
|
data/MD/5472/MD_7755545851567868492505472.json
| null |
{"id": "MD_7755545851567868492505472", "hash": "7755545851567868492505472235452755077728408605662965666807870940577138904370783411679828961913910287141967883421960815246455351754844965140137399837506748"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4639554381469039905020643
|
4639554381469039905020643066218450541053390806128402420220448320704266906998208929347104194828861368322144965412909672709668353456484254535180292458604221
| 2025-04-16T20:43:06
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -107.365958
|
[] |
[] | null | null | null | null | 5.850422
| null | null | null | null |
CO_1614420020240005713545695
|
1614420020240005713545695304989211761984759726006629777911202545012825150663989287411793431194956937965229259909428194965738724708315154768137702811660533
|
3027167345620386671760674987427726665727057684801696204820888268116021816691655968320400918494321356254517109098705252545410776395216213307944601446474534
|
[
[
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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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7.5
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[
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7.5
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[
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[
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[
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[
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1.6132635435337013,
11.983106954393744
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[
2.744697118619469,
1.5888813167650198,
12.021619304319687
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[
1.3790717361660312,
3.9749552339874024,
11.995584422697526
],
[
4.174403678321874,
3.995293351722387,
11.99399035471445
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[
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14.19023686390737
],
[
2.761584321094141,
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14.279275856771315
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[
1.3572913696863422,
2.399619050020548,
14.34649607562909
],
[
4.127633107800647,
2.410233627959339,
14.29526528968526
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[
1.2324819229575783,
2.3541163962358485,
16.288068106370297
],
[
1.9911898160809465,
2.859822910397874,
16.67233433484713
]
] |
[
true,
true,
true
] |
HIrOPd2Pt7RhRu5
|
HIrOPd2Pt7RhRu5
|
A7B5C2DEFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.05555555555555555,
0.05555555555555555,
0.1111111111111111,
0.3888888888888889,
0.05555555555555555,
0.2777777777777778
] |
[
46,
78,
44,
77,
44,
78,
44,
46,
78,
78,
78,
44,
45,
78,
44,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_591"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6634/MD_7614215352171130110756634.json
| null |
{"id": "MD_7614215352171130110756634", "hash": "7614215352171130110756634151934063626385197306698081295219771723475227175048428341939956178514430928259013015051048814044963606297019712214331451642024844"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1019141472563945413318361
|
10191414725639454133183613620755558030142149391315721535036106823137235625109374112352508423856976465684970227998767904943417817033747897944375501250765935
| 2025-04-16T20:29:44
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -101.516269
|
[] |
[] | null | null | null | null | 20.911714
| null | null | null | null |
CO_8974110028685995528589322
|
8974110028685995528589322042355454017806222450325770485457768588289456963930511989844382819559698701740853195622074679620091693431048971077101709076237341
|
10535175538127889566786031799067347457472560516985184020069903590288923070077283966513300358670982428584671056195812553371598637373816205125467214834284733
|
[
[
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
],
[
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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[
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9.757785962692951
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[
0.008471648977616184,
1.6315160745974102,
11.988961077523083
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[
2.7791389127463573,
1.6249977795406143,
12.000364172792152
],
[
1.3727389880853333,
3.9994773246409543,
11.99679431513209
],
[
4.118745854740541,
4.0314980063713515,
11.979043275908047
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[
-0.06992676779842913,
0.0354785732913034,
14.192114605864186
],
[
2.776104472614463,
0.06776731344412319,
14.199535413630525
],
[
1.3680606034285725,
2.443748268398512,
14.399498670267002
],
[
4.112545889291295,
2.4608594326700386,
14.226821951391294
],
[
1.1971453228254845,
2.2853066982782066,
16.40320672455935
],
[
1.9287133549322228,
2.831800221151085,
16.784933245646172
]
] |
[
true,
true,
true
] |
HIr2OPd4Pt2Rh5Ru3
|
HIr2OPd4Pt2Rh5Ru3
|
A5B4C3D2E2FG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.2222222222222222,
0.1111111111111111,
0.2777777777777778,
0.16666666666666666
] |
[
46,
44,
44,
77,
45,
78,
44,
45,
46,
45,
46,
77,
45,
45,
46,
78,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_373"
] | null |
data/MD/7527/MD_1207606954380124077167527.json
|
data/MD/6210/MD_3244629396364013569066210.json
| null |
{"id": "MD_3244629396364013569066210", "hash": "3244629396364013569066210904346080903799614092396840890403466311522421476846459633171290390419548301425206444031935893869264785138359786539777367224165195"}
|
{"energy-cutoff": "400 eV", "hash": "12076069543801240771675275183517523941921560600720152225617419045661741114617516403883028373073562328590784271250207699347916533924377882087917767595255964", "id": "MD_1207606954380124077167527"}
|
PO_1019858436357934037959309
|
10198584363579340379593093417334035557147358553106415479130132652915674664855095736604084743728500144273906236909534235029229550192058564006980622048105780
| 2025-04-16T20:04:30
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -103.982367
|
[] |
[] | null | null | null | null | 9.776515
| null | null | null | null |
CO_5416068104161301500134794
|
5416068104161301500134794455798270255441152850887477907780607072928963455694660351364601686237933210867278347052269843587826427521457248330567184078923824
|
12153583723594782930952375061372540335611467329567620037567551535307125689239566430485160550746344807267324274669120512156044839991817619171991507216421163
|
[
[
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,
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,
9.757785962692951
],
[
0,
3.192991529375965,
9.757785962692951
],
[
2.765211778508113,
3.192991529375965,
9.757785962692951
],
[
0.013171810491621177,
1.6410531312335916,
11.98125243995775
],
[
2.781430835657708,
1.6043543210851081,
12.07962253840519
],
[
1.3775031945934237,
3.987427794372493,
12.002278051223424
],
[
4.159608599256712,
4.018197332774393,
11.961912612470085
],
[
0.020165709094630137,
0.005718985721031605,
14.331107002112658
],
[
2.7977417634848214,
0.019483945519977924,
14.157124783845129
],
[
1.4497140074932717,
2.3955625349707947,
14.25147473826724
],
[
4.154542188443568,
2.4105324172089184,
14.220129534971822
],
[
1.2711667788119094,
2.2704078218978263,
16.255035364292
],
[
1.9065567281207174,
2.910126511645432,
16.660613784980683
]
] |
[
true,
true,
true
] |
HIr7OPd6PtRu2
|
HIr7OPd6PtRu2
|
A7B6C2DEF
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Ru"
] |
[
0.05555555555555555,
0.3888888888888889,
0.05555555555555555,
0.3333333333333333,
0.05555555555555555,
0.1111111111111111
] |
[
77,
77,
46,
77,
46,
46,
44,
46,
77,
44,
46,
77,
46,
77,
77,
78,
8,
1
] | 18
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_642"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0220/MD_2333189842312867134400220.json
| null |
{"id": "MD_2333189842312867134400220", "hash": "2333189842312867134400220901564629351079292460751632636280657699341364400659256773570939787469108100000521493658291813072284650457613706550285980091311318"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4669640212571970624495998
|
4669640212571970624495998538394083526525479598322998891504158411654599274650008606769068481018435422583837155456473302795103551719374662441036397433274132
| 2025-04-16T19:01:02
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -114.221103
|
[] |
[] | null | null | null | null | 12.395466
| null | null | null | null |
CO_8630500937767068161428079
|
863050093776706816142807944163900028617295993529693059436731621300122015520329434404168558592941054359931316878895810165662148770135176052701340137267570
|
580965236428869812773527092697187152930987673472148307642668924489383151531754860072662360966969375448124432538118443528293514854526792116806039216892573
|
[
[
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
],
[
1.3826058892540565,
0.7982478823439912,
9.757785962692951
],
[
4.147817667762169,
0.7982478823439912,
9.757785962692951
],
[
0,
3.192991529375965,
9.757785962692951
],
[
2.765211778508113,
3.192991529375965,
9.757785962692951
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[
0.025421889492790777,
1.5750821251201428,
12.01758795376224
],
[
2.722042113748081,
1.6066361248877365,
12.013850300491592
],
[
1.3886390158317445,
3.9916661569752176,
11.953028662365252
],
[
4.144771073940357,
3.939641139484659,
12.02453139460618
],
[
-0.04644697885722172,
-0.011239391102301047,
14.080138895614734
],
[
2.820576486548899,
-0.025904151066832817,
14.08228527425506
],
[
1.3823067312146444,
2.352164169816173,
14.237773244193306
],
[
4.115926139777525,
2.3619349093386224,
14.071932930506536
],
[
1.2170557674699265,
2.2531373389877207,
16.261599634277424
],
[
1.6426518001595658,
3.056495662834112,
16.64782354942893
]
] |
[
true,
true,
true
] |
HIr2OPd2PtRh6Ru5
|
HIr2OPd2PtRh6Ru5
|
A6B5C2D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.1111111111111111,
0.05555555555555555,
0.3333333333333333,
0.2777777777777778
] |
[
45,
45,
45,
46,
44,
46,
78,
45,
77,
44,
45,
44,
44,
77,
45,
44,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_137"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5830/MD_1096620621456048561055830.json
| null |
{"id": "MD_1096620621456048561055830", "hash": "10966206214560485610558308289737499563406706969377299638069050469018697777567549961020607674694745566482840780282206615752045322959798737733514894484198050"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4673505249771829785152469
|
4673505249771829785152469195610833193909508255779103222811147548765617817358726340812840470334897022521843592541587869084929445444773344641410829517662302
| 2025-04-16T18:16:44
|
DS_osavzsrz5mgf_0
| 1
|
GPAW
|
DFT-rPBE
| -110.180923
|
[] |
[] | null | null | null | null | 20.294425
| null | null | null | null |
CO_4362443136821039208790400
|
4362443136821039208790400998719471718723249999370277945940136902359042757823542711652276586450287485884699012747163101030653529784468595085646905684393219
|
9583588529690120250273003063892410674772374513949644135892269269648248921673601845797101914793246428584546117707261905273448766915910008482807819605914069
|
[
[
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
],
[
1.3826058892540565,
0.7982478823439912,
9.757785962692951
],
[
4.147817667762169,
0.7982478823439912,
9.757785962692951
],
[
0,
3.192991529375965,
9.757785962692951
],
[
2.765211778508113,
3.192991529375965,
9.757785962692951
],
[
-0.021344446600210624,
1.60973332021759,
12.012682080542078
],
[
2.718273288839581,
1.621025381009031,
12.006026937904814
],
[
1.356454378693455,
3.9638991718577947,
12.04260285355487
],
[
4.144870662909445,
4.016629756016155,
11.952095228057116
],
[
-0.007059244711004147,
0.06669227696916837,
14.173591774072806
],
[
2.7950169820781663,
0.0280360390930973,
14.190136725256007
],
[
1.4070214176534768,
2.4875289106147345,
14.51093784311274
],
[
4.191497116958038,
2.4464631427413748,
14.179185138062703
],
[
1.4366458240444258,
2.226571653864651,
16.518654440702214
],
[
1.910237666369776,
3.01871172191981,
16.876182713518265
]
] |
[
true,
true,
true
] |
HIr7OPd3Pt3Rh2Ru
|
HIr7OPd3Pt3Rh2Ru
|
A7B3C3D2EFG
|
[
"H",
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.05555555555555555,
0.3888888888888889,
0.05555555555555555,
0.16666666666666666,
0.16666666666666666,
0.1111111111111111,
0.05555555555555555
] |
[
77,
78,
44,
46,
46,
77,
45,
77,
77,
46,
45,
78,
77,
77,
78,
77,
8,
1
] | 18
| 7
| 0
|
[
0,
0,
0
] |
[
"AGRA_OH_769"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6906/MD_1268337672512608509816906.json
| null |
{"id": "MD_1268337672512608509816906", "hash": "12683376725126085098169063596736128083120588746823685500434302044385333698869080637474389368170931712580034332882689010299964847796506344781768642379441485"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
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