property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4913504426919139260490739
|
4913504426919139260490739181799871950088530818729810964357573569698792593283517817203109123343998530956763462549537431282635164335359543317853541843513944
| 2025-04-16T15:43:53
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -91.808788
|
[] |
[] | null | null | null | null | 9.755322
| null | null | null | null |
CO_1293596443292571184929214
|
12935964432925711849292141185524978675198282695897896446969435033407457616042807486301016091266502833080707895402609783037742531113307127088502456409201787
|
6635703724129427325092148486327535561892312009996494941066757809684912846091211908777323781242493844468090436041691878601079858757195768868162564509240673
|
[
[
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
],
[
0.009785229478153034,
1.586350850913396,
11.950356957883741
],
[
2.765824689481701,
1.5615510577588974,
11.984320149259668
],
[
1.4111615715876342,
3.9699192308185993,
12.037977214503552
],
[
4.21269013704574,
3.982474901886852,
12.030790330011268
],
[
-0.013223368572456139,
-0.07996113592272905,
14.34605966591617
],
[
2.786648004851586,
-0.10609867210581314,
14.354630451265786
],
[
1.2975408395097723,
2.2765363661332287,
14.25623639300017
],
[
4.1489114027523275,
2.383759815433634,
14.168729249723462
],
[
1.4347189223461032,
1.0966992837439815,
15.637446651503904
]
] |
[
true,
true,
true
] |
Ir3OPd6Pt3Rh2Ru2
|
Ir3OPd6Pt3Rh2Ru2
|
A6B3C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.35294117647058826,
0.17647058823529413,
0.11764705882352941,
0.11764705882352941
] |
[
46,
78,
45,
46,
44,
77,
78,
46,
77,
46,
78,
77,
46,
46,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_560"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7648/MD_5276088505353787858867648.json
| null |
{"id": "MD_5276088505353787858867648", "hash": "527608850535378785886764886129323318398540702415929096533997664196545436691891294603078892381715163572146846255413378984935519614303975298436029754501535"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1002056484397903110994676
|
10020564843979031109946769689419364606775729814286570623166611408656874098349416939813536922901020275312857019285477387507969904799875076537373495497539617
| 2025-04-16T17:56:50
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -99.029499
|
[] |
[] | null | null | null | null | 12.31369
| null | null | null | null |
CO_2055837181637441440218921
|
2055837181637441440218921354539941780806915070406211882866756811316454084406962912984779042158213352652804842632963292929117974935245384300851462982852096
|
554357203881385911031261372060993828850453163048829380789389355457284254156679372330103237236018826702241910889524379342060916582658805897104165477354144
|
[
[
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
],
[
0.009424530265313796,
1.5830727284676585,
12.020966773754186
],
[
2.7447587999360716,
1.5872433892333269,
12.021077914184781
],
[
1.3787283327507023,
4.01426820547509,
12.006717956212182
],
[
4.147649753685637,
3.9526275512903326,
12.063041793257584
],
[
-0.012356511410045965,
-0.07435779119156564,
14.26569696284292
],
[
2.786999016986414,
-0.07507586037657828,
14.2662965123456
],
[
1.3746881741568944,
2.4318295546375728,
14.300089892481529
],
[
4.140501161926316,
2.5053926323215725,
14.179289036083606
],
[
1.3991905837609162,
0.8669764571829188,
15.4846107281343
]
] |
[
true,
true,
true
] |
Ir2OPd4Pt3Rh3Ru4
|
Ir2OPd4Pt3Rh3Ru4
|
A4B4C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413,
0.17647058823529413,
0.23529411764705882
] |
[
46,
77,
78,
44,
44,
46,
78,
78,
46,
46,
44,
45,
45,
45,
77,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_223"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0080/MD_1201179045034813424810080.json
| null |
{"id": "MD_1201179045034813424810080", "hash": "1201179045034813424810080258523998603555695844331544411984932870096442514495753091614132683147314198153784908679007643670839496916573353403626773253623142"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1002420952157905546852373
|
10024209521579055468523738769335329371179699777769901907344941733583104428530438616654857649035824331271254934901429451844081689272592563144972755858863930
| 2025-04-16T18:55:36
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -116.732615
|
[] |
[] | null | null | null | null | 16.421177
| null | null | null | null |
CO_6603848660951744933037007
|
6603848660951744933037007652415816085638060862087368657487601137666139369666210456232656971476265869969095166178807098217031268929197021981369742372013061
|
9927842839052428001638207938924270694805119216858096640536291605282195136227002705170908544869901646020352626833826329202337026604834351672219170235113330
|
[
[
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
],
[
0.026305393669641946,
1.5539787929825009,
11.965421933170719
],
[
2.7745707093555985,
1.6441881388815291,
11.90518756624253
],
[
1.3891841483638216,
3.984424161490568,
11.94970280776991
],
[
4.11578772600336,
4.007458448436162,
11.998253154263102
],
[
0.07433173719590369,
0.00010740468572137006,
14.126655149477358
],
[
2.866466277913472,
-0.0017458420896949178,
14.232987129389729
],
[
1.3975235561064212,
2.340136225628962,
14.13731140715414
],
[
4.2348988871654525,
2.449322154039125,
14.108627509618053
],
[
1.2121133650023386,
0.7945313631190365,
15.524561954063186
]
] |
[
true,
true,
true
] |
Ir7OPd2PtRh3Ru3
|
Ir7OPd2PtRh3Ru3
|
A7B3C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.4117647058823529,
0.058823529411764705,
0.11764705882352941,
0.058823529411764705,
0.17647058823529413,
0.17647058823529413
] |
[
77,
77,
45,
77,
77,
78,
46,
77,
44,
44,
77,
44,
77,
46,
45,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_849"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1668/MD_5689049363663755959781668.json
| null |
{"id": "MD_5689049363663755959781668", "hash": "5689049363663755959781668010519663435771576558022121512292673852276100057941005697420071174298229375772516899656113175449688775967930500799184480304103496"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4924423185191072061370829
|
4924423185191072061370829511961629901387506423172398583516921508340697199642311257094966041695007138297883631313550616823687875437498925909134547311552167
| 2025-04-16T21:29:37
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -113.75393
|
[] |
[] | null | null | null | null | 14.244385
| null | null | null | null |
CO_9478184848211111236374516
|
9478184848211111236374516250366486017298099965031333273003976040495890500156911038724646834105372638423093147423628286378078672217620917030204079048542497
|
2439932585579354830095901415360261763396499699223879664754466758101390092517176764480433818005968433790324563027724627285049597999640809643283503166898592
|
[
[
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
],
[
0.00015229788399298626,
1.5877631704320083,
11.995153467668636
],
[
2.77584359437452,
1.6260068481999719,
11.93961880608679
],
[
1.4016696937610191,
3.9896106479196596,
11.976236853422392
],
[
4.1484602030044195,
4.013645587564969,
11.980891990094682
],
[
-0.06033260902811932,
0.04326884969268026,
14.231331926963703
],
[
2.830444242245368,
0.017944868096489375,
14.22309584987335
],
[
1.4041069594208648,
2.4250974452586704,
14.258266947322083
],
[
4.1970623332890735,
2.4957228127185935,
14.094327110722233
],
[
1.2859238195952494,
0.6293236637517386,
15.512663972506292
]
] |
[
true,
true,
true
] |
Ir7OPd2Pt2Rh3Ru2
|
Ir7OPd2Pt2Rh3Ru2
|
A7B3C2D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.4117647058823529,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.17647058823529413,
0.11764705882352941
] |
[
77,
45,
77,
45,
46,
78,
78,
44,
44,
77,
77,
77,
77,
45,
46,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_461"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2777/MD_8457237566806283879422777.json
| null |
{"id": "MD_8457237566806283879422777", "hash": "8457237566806283879422777199450595752966084030359963201278266828048913616918360870438575065888380856705943585612600995060249439984699301677565095176253726"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4929707423843275542598645
|
4929707423843275542598645533086005725339315850279475160429259851090349563926945770779147327044864745228992301322142040207274038516848946516982909313046467
| 2025-04-16T16:24:36
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -96.329326
|
[] |
[] | null | null | null | null | 23.93606
| null | null | null | null |
CO_6552124008594895368649507
|
6552124008594895368649507822803801950482480103304205928033209276632568525134972780488304108268032055257043772037431980867488651465293661538088818088711274
|
2125182888809219869359060204298465651248114907937451273781639915867469030270533749790102443055691976729837049282783410144467856018479884912444182947065864
|
[
[
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
],
[
0.019266855654997785,
1.5672379727007002,
11.907903623245586
],
[
2.7500654916304055,
1.5879822153992973,
11.89311068130788
],
[
1.399696430127041,
3.9610433644385896,
12.052933050207054
],
[
4.14625489825817,
4.020533663094338,
12.056582788306565
],
[
-0.016370886855487685,
-0.09275923084299004,
14.376295722124363
],
[
2.805744152088284,
-0.08807733159060095,
14.380809582573338
],
[
1.3928285043632236,
2.2896813242346954,
14.23206171733781
],
[
4.15883634733963,
2.3112534365785202,
14.253550856941384
],
[
1.4114378967973926,
0.8979630272803952,
15.64835579121305
]
] |
[
true,
true,
true
] |
Ir3OPd4Pt6RhRu2
|
Ir3OPd4Pt6RhRu2
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.23529411764705882,
0.35294117647058826,
0.058823529411764705,
0.11764705882352941
] |
[
45,
46,
46,
46,
77,
44,
46,
78,
77,
44,
78,
78,
78,
78,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_573"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6324/MD_9347152430501033661746324.json
| null |
{"id": "MD_9347152430501033661746324", "hash": "9347152430501033661746324200548909129687165703027161900613465129016064541136620623716750966828440477493965229993208764403236522222117034640651636740691865"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1004237184813715610733562
|
10042371848137156107335621198968653707944348528925818912875047765871077225415152216917181128805581809846913186300619994856224086166329125169747015928089188
| 2025-04-16T21:14:40
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -109.073968
|
[] |
[] | null | null | null | null | 2.911143
| null | null | null | null |
CO_2900232303387476035643293
|
2900232303387476035643293357397526042242949710891245484953988234665145224981302262499940701741166190005471398175893048709878458823162156410254836917246872
|
2860270716639231251439524847769524344817363097094455784491493934226197296777832580086910916739865678846084146173222323254196629411985483324160688426425765
|
[
[
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
],
[
-0.014925008910780217,
1.6092464603917096,
12.007455772476213
],
[
2.763863939698702,
1.6044580714174024,
12.024798098396005
],
[
1.3679569380690304,
3.9746738854837718,
12.039006211593971
],
[
4.149165454892539,
4.0164500896460655,
11.98862916539137
],
[
-0.08847697339162382,
0.0004352338527038092,
14.249547624635552
],
[
2.8001279469058478,
-0.04129378042669301,
14.25544207061489
],
[
1.371783546887946,
2.4259077321971696,
14.311592448491405
],
[
4.18565396908983,
2.5039683951575618,
14.164683408975993
],
[
1.4050528006616105,
0.6515970224377812,
15.471481512874762
]
] |
[
true,
true,
true
] |
Ir2OPd2Pt2Rh5Ru5
|
Ir2OPd2Pt2Rh5Ru5
|
A5B5C2D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.29411764705882354,
0.29411764705882354
] |
[
44,
77,
78,
44,
78,
44,
45,
45,
45,
46,
45,
46,
77,
44,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_414"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5696/MD_7667113773217791317715696.json
| null |
{"id": "MD_7667113773217791317715696", "hash": "7667113773217791317715696969452897130552569645306365570254307051141868736922326890557369015658115929580670970942907762673034862574288908781066998494045905"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4969210761810624097637855
|
4969210761810624097637855508060588361870119683643975000234774159269591049428783885113901565759784169133852580611341394759079686771522481614093472187054553
| 2025-04-16T21:14:40
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.848513
|
[] |
[] | null | null | null | null | 16.281653
| null | null | null | null |
CO_1100714649360106947325552
|
11007146493601069473255529112456943588291814730958297208198972697825324658354648647342437484306122647965381384676289139259873614368795523677217505490262032
|
12694999054119490171241045725692059922013427695787294280020508833509787651951505792424010047588302743187044224003092801239297623685208625290942119267044114
|
[
[
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
],
[
-0.014466437151884887,
1.5717402849351791,
12.010589387372933
],
[
2.6882688108136246,
1.6118130879372328,
11.976148553103672
],
[
1.4446703081051748,
3.9745641694511766,
11.998700562417337
],
[
4.129365636498068,
4.002932632904066,
12.03916114077095
],
[
-0.10377828175783574,
-0.0608198780588277,
14.447218162444585
],
[
2.6714914175845723,
-0.045191667229915335,
14.256714884318699
],
[
1.4356848785143967,
2.3404345911633144,
14.21296453624307
],
[
4.112736313395727,
2.376202465554397,
14.25949656049294
],
[
1.52634449877445,
0.8914611283510312,
15.607712612573392
]
] |
[
true,
true,
true
] |
Ir5OPd4Pt3Rh2Ru2
|
Ir5OPd4Pt3Rh2Ru2
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413,
0.11764705882352941,
0.11764705882352941
] |
[
44,
77,
77,
78,
45,
46,
78,
77,
46,
44,
45,
46,
46,
77,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_834"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9679/MD_9367511185798843435369679.json
| null |
{"id": "MD_9367511185798843435369679", "hash": "9367511185798843435369679587223481047072292784024992558378962756459736151453087142385331173033204686926257702769843289869280493005700923173175029365070234"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4959147977895861678876545
|
4959147977895861678876545252926671911974059782478250597138340586674310101279999501888707180118377356489993783611921449181188219492898109776976504020032374
| 2025-04-16T18:11:21
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -102.632047
|
[] |
[] | null | null | null | null | 20.946888
| null | null | null | null |
CO_2010643025438321746944032
|
2010643025438321746944032209862528991052007205250427044578273797370285092673530111640207816793828120329219266671984971129283495823920770019211184123918145
|
10014236550808491934282032718877900517074112485624502637485441437481613244353105679370490768044547044560458916843920884195421743623935492163686625697709716
|
[
[
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
],
[
0.020409609450938983,
1.59031391734126,
11.97818643408763
],
[
2.789045685897133,
1.642336407800786,
11.946853525929326
],
[
1.4378614320688126,
4.019137535088836,
11.983494236164875
],
[
4.134994802827419,
4.008894206888646,
12.045368658893684
],
[
-0.045558708672876876,
-0.0481332301071547,
14.271507532792688
],
[
2.8373958268218615,
0.016403479935213437,
14.313493490121253
],
[
1.4243640285304426,
2.4093142303978663,
14.29741446591974
],
[
4.197264871899258,
2.4961018477655768,
14.10892876366382
],
[
1.243277421117168,
0.7033755305445366,
15.530570163393499
]
] |
[
true,
true,
true
] |
Ir4OPd4PtRh4Ru3
|
Ir4OPd4PtRh4Ru3
|
A4B4C4D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.23529411764705882,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413
] |
[
44,
78,
77,
44,
77,
45,
46,
45,
46,
77,
77,
45,
45,
46,
46,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_429"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2170/MD_1280616268977404975922170.json
| null |
{"id": "MD_1280616268977404975922170", "hash": "12806162689774049759221705916353277651942237111224725253497323023862832797031610598923617630619015349950996195884067176449423375009480318887986383939953948"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1003975864406819101261386
|
10039758644068191012613864663752605305093670045545969082477527859583875739547757645363663615028683775499064513951378909575934767667030037476429658156192062
| 2025-04-16T15:43:48
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -94.177734
|
[] |
[] | null | null | null | null | 23.623043
| null | null | null | null |
CO_1322012592238542809041831
|
13220125922385428090418313892452122862434243344268696002583291662629279778412879874007942046972489824733480591658718816452392605437295654265502710307199254
|
6025620130211578914896241706408386592926878717665435630926497064164032592976509221578168370172741548068837781007460777072465009541898953166092164843566129
|
[
[
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
],
[
-0.07318887149409659,
1.5852921171530527,
11.912836687767767
],
[
2.756306137750265,
1.5568913745061628,
11.947287778788972
],
[
1.364662373361173,
3.9333537026862455,
11.972015365019663
],
[
4.208291737125922,
3.977175972281272,
11.912260158339725
],
[
-0.005938585805562921,
0.0049579213007090416,
14.17748596225814
],
[
2.854449773402787,
-0.026783751152891156,
14.304620813525737
],
[
1.3820347594151878,
2.4125700994103605,
14.20920187712558
],
[
4.203878753304345,
2.4690712447521865,
14.096753769786787
],
[
1.270869887502041,
0.8336408638119562,
15.490364453203393
]
] |
[
true,
true,
true
] |
Ir3OPd5Pt2Rh5Ru
|
Ir3OPd5Pt2Rh5Ru
|
A5B5C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.29411764705882354,
0.11764705882352941,
0.29411764705882354,
0.058823529411764705
] |
[
77,
46,
78,
46,
46,
77,
45,
45,
77,
46,
45,
44,
45,
46,
78,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_141"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1627/MD_1335896156613343863581627.json
| null |
{"id": "MD_1335896156613343863581627", "hash": "133589615661334386358162703286669291748897207465848972834784775749646629145489666140247455088597264050755062798613730383113915926349481453856954804560065"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4946095163220207744859794
|
4946095163220207744859794961359335742545659289049856578088326034350128279082512907292419898050815455499105573454877650747804935724369031721471566298909191
| 2025-04-16T18:14:48
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -98.930977
|
[] |
[] | null | null | null | null | -0.12794
| null | null | null | null |
CO_4294555232980558056154187
|
4294555232980558056154187055502902438510563686954309064853432972462257991049068252364306673954683123254031684148840757279110005960201990823713945842564539
|
12134561376594025431702109534259270472126772414484202321739801868479759688523807312693584523924521496898842290543276336171682569121676386698778682485145642
|
[
[
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
],
[
0.01864793643226402,
1.5833079612124752,
12.018588184686363
],
[
2.733593687811794,
1.5887757857650904,
11.988313440381672
],
[
1.4204102595355779,
3.969520102970371,
11.990140612279667
],
[
4.144514668195182,
3.9876756488557223,
11.98744447025769
],
[
-0.06331819699739583,
0.041452672268165305,
14.249796474117415
],
[
2.8204308845154786,
0.04388453450260488,
14.213351315964657
],
[
1.3860676781116177,
2.4738033464751075,
14.32379378495408
],
[
4.1425333941864135,
2.506455651523512,
14.310347900407738
],
[
1.3912807703618628,
0.5708640286262371,
15.449646803541281
]
] |
[
true,
true,
true
] |
IrOPd4Pt5RhRu5
|
IrOPd4Pt5RhRu5
|
A5B5C4DEF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.23529411764705882,
0.29411764705882354,
0.058823529411764705,
0.29411764705882354
] |
[
44,
78,
78,
46,
46,
78,
77,
44,
78,
45,
44,
78,
44,
44,
46,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_683"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8983/MD_7118186004055682803098983.json
| null |
{"id": "MD_7118186004055682803098983", "hash": "7118186004055682803098983671669200690524516323324728536859884460732980793325285954591953444605956339723277740585630422359073303692757578952625938312740516"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4960326841657460227120935
|
4960326841657460227120935297494774341121374952193777796972308329106383353975092690073224308833299642542311975237982758726241431185185718857126152973352930
| 2025-04-16T17:31:19
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -107.305192
|
[] |
[] | null | null | null | null | 4.076682
| null | null | null | null |
CO_6214307746702355628068583
|
6214307746702355628068583590533666263384457524144156946716502381751154842730210342257318037040657066361309161607179477622748828633924567278081916615389146
|
2559297440451801891126265401226177079905051627338148050773587549101677747926703755614479262492049773489732027752857650492879677852885305523137395612052815
|
[
[
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
],
[
-0.025635656717057694,
1.5837652095012906,
12.019450976604166
],
[
2.721375535538475,
1.556936770030034,
12.059963312838711
],
[
1.374948555010959,
3.9752583467459375,
12.024363343628217
],
[
4.075354678512541,
3.967541906665465,
12.07578902456386
],
[
-0.11341885071582244,
-0.027124451385074543,
14.355891574712357
],
[
2.639460857233503,
-0.03593919321755727,
14.184976812351184
],
[
1.4747706721998344,
2.3273671747173097,
14.20646466008711
],
[
4.090180589149407,
2.4389698734683276,
14.194135897925905
],
[
1.505999190480636,
0.8882682819742658,
15.537242212688584
]
] |
[
true,
true,
true
] |
Ir2OPd3Pt2Rh3Ru6
|
Ir2OPd3Pt2Rh3Ru6
|
A6B3C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.17647058823529413,
0.11764705882352941,
0.17647058823529413,
0.35294117647058826
] |
[
45,
44,
44,
44,
77,
46,
78,
78,
46,
44,
45,
77,
46,
44,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_889"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7355/MD_1627417483184804087527355.json
| null |
{"id": "MD_1627417483184804087527355", "hash": "1627417483184804087527355511598553602245881282232347978162364203968009002937206733383581447252787599616383768242446575480607016605484997910400818417046339"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1008800216510318498943167
|
10088002165103184989431679898397854618397491021267553376241980909099026539262948958599303110185737100887554769012025483737670460454688255951848721660430848
| 2025-04-16T20:44:11
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -112.989542
|
[] |
[] | null | null | null | null | 23.915511
| null | null | null | null |
CO_2946554513433016505863300
|
2946554513433016505863300042106822370976600543364460244805183560150860838192218730361919687059799534424024089048471368849994436131337398134228098063877838
|
903714981564790996582715636640140384127186236078575016771775352922291092310584993383895991345413214628803644879862730296210242522932847168424584232748621
|
[
[
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
],
[
-0.012745210381563848,
1.6098679010583834,
11.91870926502067
],
[
2.7608710253117006,
1.563708247426377,
11.945675648760771
],
[
1.3973989795937967,
3.9789203963077155,
12.003720405770872
],
[
4.155822767453002,
4.007176260148994,
12.074229268214946
],
[
-0.0502544894905374,
-0.0007199752186609746,
14.272839343356456
],
[
2.7674546329191028,
0.021431969418379986,
14.229240567158541
],
[
1.395399761453102,
2.3858480678044156,
14.213579353192099
],
[
4.124271763582692,
2.424152092512216,
14.182121942084713
],
[
1.4021653929324631,
0.7962666585512933,
15.598765065481707
]
] |
[
true,
true,
true
] |
Ir4OPdPt4Rh3Ru4
|
Ir4OPdPt4Rh3Ru4
|
A4B4C4D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413,
0.23529411764705882
] |
[
78,
44,
44,
44,
77,
78,
45,
46,
77,
44,
77,
77,
78,
45,
78,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_215"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8408/MD_1024035160220915956758408.json
| null |
{"id": "MD_1024035160220915956758408", "hash": "10240351602209159567584089116123824598229414096711611237783815420751877182011092547137881302529646733166237738701616336128779135821289532615882975964283936"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1007363627531974453392482
|
10073636275319744533924827035719105139612851887560572140164775527852588613817662676213076495418982175996201832127393330337246992428881042274500554117066220
| 2025-04-16T16:48:31
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -108.994796
|
[] |
[] | null | null | null | null | 1.0764
| null | null | null | null |
CO_3529313495851442974359433
|
3529313495851442974359433551536531923587877006924474070258798274402922125929303230037787932788182445576182615802415403610768727066021626800977808844035116
|
1929116902675735460517226920994996407212277876567388685474676679439343972578759006415944752122180245256503311604756407179631554797477209436964175423953527
|
[
[
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
],
[
-0.013725328209861602,
1.5838521703600759,
11.999146024677101
],
[
2.7983885104312467,
1.6293227928903367,
12.018047243531239
],
[
1.4070811977157458,
3.9683369596176976,
11.976007472249544
],
[
4.123480892427548,
3.948479198710563,
11.969988675262059
],
[
-0.09997242997373101,
0.018569490219997268,
14.211324156347457
],
[
2.8694059574313573,
0.025126859011081026,
14.172780501336504
],
[
1.4114723506024074,
2.359743683961019,
14.163795832458815
],
[
4.155064699639412,
2.4594184834480366,
14.067104743548462
],
[
1.3856872668186038,
0.6026680829069387,
15.420387132434143
]
] |
[
true,
true,
true
] |
Ir2OPd3PtRh4Ru6
|
Ir2OPd3PtRh4Ru6
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.17647058823529413,
0.058823529411764705,
0.23529411764705882,
0.35294117647058826
] |
[
44,
77,
46,
46,
78,
46,
45,
44,
45,
44,
45,
77,
44,
44,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_611"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9119/MD_7732375072914086407639119.json
| null |
{"id": "MD_7732375072914086407639119", "hash": "7732375072914086407639119694886096704104591260899219182561816362419604024952339453076776590212886653213659196902404495881827204776168304240135025416068698"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1006952936134927752318290
|
1006952936134927752318290578693893028777452694557577061667764115464881738704812945987759233525787512189596451326518483597157423931671324353794357250571068
| 2025-04-16T17:08:25
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -82.846
|
[] |
[] | null | null | null | null | 12.847392
| null | null | null | null |
CO_1263426086444186606844837
|
12634260864441866068448374980404304184598956759162181853956236719336412361755649402933958367418200044860709905756338361566525267469688688093875744379518563
|
12271753648908762072448061662252256544110147443956579333966468342893000880638472831943224920037856327444406293401220960753617512606068890338302182859089121
|
[
[
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
],
[
0.025834499753849716,
1.5629813621673294,
12.012979016114997
],
[
2.7702892031249178,
1.5858434011058453,
11.979290783870274
],
[
1.4089523837897429,
3.9880531128002747,
12.08262596315254
],
[
4.1501227114194394,
4.004393592767547,
12.099890328115258
],
[
0.011726503975818788,
-0.005561587077468866,
14.34620743926847
],
[
2.889694607381505,
0.035246068895902746,
14.458157001352795
],
[
1.4444821284922587,
2.4042081980685426,
14.386138358858771
],
[
4.2350708381700555,
2.4578463138931093,
14.358498097378734
],
[
1.1750825673482963,
0.6616701478258937,
15.65370056690504
]
] |
[
true,
true,
true
] |
IrOPd8Pt2Rh2Ru3
|
IrOPd8Pt2Rh2Ru3
|
A8B3C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.47058823529411764,
0.11764705882352941,
0.11764705882352941,
0.17647058823529413
] |
[
44,
78,
45,
44,
44,
78,
46,
46,
46,
45,
46,
46,
77,
46,
46,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_728"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6205/MD_3456782222285280172406205.json
| null |
{"id": "MD_3456782222285280172406205", "hash": "3456782222285280172406205368653361896599488007440414369285444601621092689105034614750414541972653116188814183178603416659623241842737094818856183010409457"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4979896687519157839279837
|
4979896687519157839279837115198448858877118530521642155253851654538762526003624651029537476083870569726669287310667584879734677193694364009910741014147860
| 2025-04-16T17:08:59
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -100.703373
|
[] |
[] | null | null | null | null | 22.939201
| null | null | null | null |
CO_1327705836513419644230210
|
13277058365134196442302102145691647938887300850666456503841442733619599971711057707078275322530132228892804952622241746505061373357426869067397673461416652
|
1965735789164312048429700131558916115027343394586173479736870608040802735822604544255060746392736108305880346889935509881331298816988929107771898648256582
|
[
[
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
],
[
0.0306089669472865,
1.6505359346209387,
11.867508177481287
],
[
2.706950840204911,
1.5714479704108557,
11.920607860589053
],
[
1.3806800503716812,
4.002262148700398,
11.867586001930984
],
[
4.164216018681253,
4.03166993750406,
11.963970035189087
],
[
-0.08092133979927223,
-0.0156644412936763,
14.254453830059846
],
[
2.77275938531476,
0.001573558150499004,
14.15213243082535
],
[
1.3252302472543689,
2.3720195819498215,
14.188090964920606
],
[
4.07055304038865,
2.4232649982731163,
14.005082964034743
],
[
1.5087216658657534,
0.6557516431505118,
15.486986662318207
]
] |
[
true,
true,
true
] |
IrOPd4Pt3Rh3Ru5
|
IrOPd4Pt3Rh3Ru5
|
A5B4C3D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413,
0.17647058823529413,
0.29411764705882354
] |
[
78,
46,
45,
78,
44,
45,
77,
78,
44,
44,
44,
46,
46,
45,
46,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_204"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5949/MD_7526572683976477623505949.json
| null |
{"id": "MD_7526572683976477623505949", "hash": "7526572683976477623505949692858972740820335657453324581371445592676138656540751004028426349053885136856513567133627128206713268769428152964282523297073430"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1009307444855008226002593
|
10093074448550082260025937074214491801142967724191675027555370883562852856333417760847334261181141985270097442241818117829298065856319134917965398971542915
| 2025-04-16T16:04:57
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -85.784444
|
[] |
[] | null | null | null | null | 10.731484
| null | null | null | null |
CO_1191379430551081285363728
|
11913794305510812853637287149910166037661110114349166693177287272758401309179303113667069071595111831311134986271465411695311304158629806613614975624615098
|
11008659284981417014004569902967906701823150227331587378861598009650420795481319502388518201039913572564641974084707677911141305274510911837291145437814475
|
[
[
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
],
[
0.00706980618383178,
1.5688136881171462,
12.05410887120873
],
[
2.7814035643180035,
1.5547920083567905,
12.008666588469715
],
[
1.362805865768471,
3.9415760374271116,
12.11081865819707
],
[
4.138396467194156,
4.004889258082813,
12.066238642723862
],
[
-0.09362640486547627,
-0.044136485889280715,
14.55761125865504
],
[
2.7043559266023514,
-0.08508766504314053,
14.384616382201799
],
[
1.442974795967249,
2.3660257690920967,
14.364995123358844
],
[
4.143294316578888,
2.4017602822730826,
14.319084343597408
],
[
1.5727564200023603,
0.9100033551835728,
15.671806824511076
]
] |
[
true,
true,
true
] |
Ir3OPd7Pt3Rh2Ru
|
Ir3OPd7Pt3Rh2Ru
|
A7B3C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.4117647058823529,
0.17647058823529413,
0.11764705882352941,
0.058823529411764705
] |
[
46,
45,
45,
77,
46,
44,
78,
46,
46,
78,
46,
46,
46,
77,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_234"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8537/MD_5108707302030530448158537.json
| null |
{"id": "MD_5108707302030530448158537", "hash": "5108707302030530448158537416796851359691044915543884553892979190238904708004963455847349783260726886026601109427494333946493712875003178646722766712085778"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1009904432886719651512340
|
10099044328867196515123406946441208717229969243554149619313983394979969976178626250785523519629006850757680571156855727229398986806049939288157156067292068
| 2025-04-16T22:04:30
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -106.710652
|
[] |
[] | null | null | null | null | 4.040721
| null | null | null | null |
CO_4602779465347161944624080
|
460277946534716194462408051142352793723366920724752370427491388024888161953391338382762692468991332463352965718469722970605652824913345240129594955939721
|
10756593734010555566616220875599291342219659663591430359039389703025778787294327975749262550384206593651203937680267937171977637452543507483556799024185909
|
[
[
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
],
[
-0.038169649960959166,
1.5961753563894918,
12.038022832820504
],
[
2.7904704355669496,
1.5968139119441143,
12.004617863892458
],
[
1.414353691287747,
3.9628155238513183,
12.02151042262499
],
[
4.214292131584573,
4.023142658444026,
12.026596861685956
],
[
0.03594522599956273,
0.009970370731354549,
14.179390248531513
],
[
2.8092705655503707,
-0.013742064218071857,
14.265936843894288
],
[
1.297502883166557,
2.3419704439410984,
14.236096744102449
],
[
4.1403123585836505,
2.426967898460151,
14.33744060889967
],
[
1.3547559812929026,
0.849917673737969,
15.520103012990225
]
] |
[
true,
true,
true
] |
Ir5OPd3Pt4RhRu3
|
Ir5OPd3Pt4RhRu3
|
A5B4C3D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.17647058823529413,
0.23529411764705882,
0.058823529411764705,
0.17647058823529413
] |
[
77,
77,
78,
77,
46,
44,
78,
78,
44,
46,
78,
77,
77,
45,
44,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_958"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8405/MD_1710991600971104790038405.json
| null |
{"id": "MD_1710991600971104790038405", "hash": "1710991600971104790038405835054968616190213621252571956919501909530369286179445084857904751628658346808637498418207289255639137628726395185817893685385078"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1010356511817023135258863
|
10103565118170231352588630421747313503974483711436211665415391697928730536009959461667356299324269275466793935363869968054732060062490573450924947824195652
| 2025-04-16T18:30:08
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -115.939181
|
[] |
[] | null | null | null | null | 24.383839
| null | null | null | null |
CO_5130785156274076601928833
|
5130785156274076601928833432764289882896587782822944224856770481158038223169285245300229554729520727970598691920455408729331657245019177450862689332564489
|
1951759574354401930105694811300600041238606770755113966715540920528172406365081428922145760436484208919883538332793167978614400709221376698708129770660845
|
[
[
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
],
[
0.0073982124625008635,
1.5968543811173017,
11.877586008796689
],
[
2.766140985078161,
1.5868130761489623,
11.906898203375768
],
[
1.3840674065133118,
3.9469736171089735,
11.92353075220315
],
[
4.163636383113282,
4.02393347880201,
11.940021715309156
],
[
-0.0636197689699561,
-0.00015443601200631498,
14.216181925733844
],
[
2.748712847954432,
0.010436673160152284,
14.194528002187415
],
[
1.3743559651461814,
2.419021972151025,
14.186885379534196
],
[
4.126714184038393,
2.4177061401306563,
14.216375633197991
],
[
1.4140116516760766,
0.8044821306889468,
15.501373618280104
]
] |
[
true,
true,
true
] |
Ir6OPdPt2Rh5Ru2
|
Ir6OPdPt2Rh5Ru2
|
A6B5C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.35294117647058826,
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.29411764705882354,
0.11764705882352941
] |
[
44,
77,
45,
77,
45,
77,
44,
77,
77,
45,
77,
45,
78,
45,
78,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_721"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7354/MD_9437048382507596719077354.json
| null |
{"id": "MD_9437048382507596719077354", "hash": "9437048382507596719077354732952319350937018549844094701899145724461895376416246101001124214016484504557757703979001477749195556432665095294953950463754557"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1011048066001078748241943
|
10110480660010787482419432455481682070937441841061509399173623233549986459758413235352936473325856681261270355864610017613213600901714220103475548887359279
| 2025-04-16T18:14:52
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -111.960139
|
[] |
[] | null | null | null | null | 12.902906
| null | null | null | null |
CO_1132258170096794961159817
|
11322581700967949611598176765400517950321177547062589040213881483362985777480257035059816524154591702028175681297623905452157784574458785716474925377160399
|
4253261743004900320868284361191010037146004259725410287273285605957215732645039639345070836221635173951424377783066146500565648452739031973104572947200098
|
[
[
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
],
[
-0.007688508363316546,
1.5922133340391567,
11.9642251005572
],
[
2.825206875579353,
1.5957304812405495,
11.945661454441916
],
[
1.3829148976958072,
3.9634867532465514,
12.021303166571467
],
[
4.126428423142369,
4.007347067081503,
11.982571940355626
],
[
-0.0973734457822213,
-0.010517939558405827,
14.293235846220599
],
[
2.858715652362457,
0.022110838490925083,
14.279345064009927
],
[
1.3822872486804512,
2.450944630941932,
14.354754613882196
],
[
4.133874488013346,
2.4992120045697175,
14.161031159799112
],
[
1.3827553829097956,
0.6929357510506164,
15.496784618151185
]
] |
[
true,
true,
true
] |
Ir5OPd2Pt4RhRu4
|
Ir5OPd2Pt4RhRu4
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.058823529411764705,
0.23529411764705882
] |
[
78,
46,
44,
44,
78,
44,
44,
77,
46,
45,
78,
77,
77,
77,
78,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_26"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2747/MD_7896106831569506018282747.json
| null |
{"id": "MD_7896106831569506018282747", "hash": "7896106831569506018282747690779637270513403544340581432726610359121624452136544166505910746477012258261698584428525434203147996295049311696963945615420873"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1011264891770479031361616
|
1011264891770479031361616734318929059990155736325032829888084317220388417095717677503495762877209355357507117141395966521617612773468910878241068314317534
| 2025-04-16T21:13:01
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -116.91948
|
[] |
[] | null | null | null | null | 11.2146
| null | null | null | null |
CO_2341439999362371959178247
|
2341439999362371959178247011609424659616800889610947019779812304899330798071845786993723052010121396590743700842916950721469939861962912684911355002219919
|
4326487053808579651246623334114458993315953878156072051697393667796303532212677867542718285789060830018199570989504776681091361806062119327297723851709723
|
[
[
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
],
[
-0.015419468010426965,
1.5976590401615218,
11.947654965898478
],
[
2.804319885453156,
1.6039303540525924,
11.973314165865528
],
[
1.3935521020830068,
3.987957454983748,
11.99776317159909
],
[
4.1783836813765385,
4.002749684670508,
11.992920605098638
],
[
0.02756643557068012,
-0.10219231764742873,
14.210812054120177
],
[
2.871336051716989,
-0.03890130194246773,
14.338280991476777
],
[
1.3802618702531908,
2.3388422276590135,
14.261281186492594
],
[
4.19628358078045,
2.4356867462907776,
14.107593080838697
],
[
1.1981482610098624,
0.9049704041006107,
15.514095668692475
]
] |
[
true,
true,
true
] |
Ir5OPdPt2Rh4Ru4
|
Ir5OPdPt2Rh4Ru4
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.23529411764705882
] |
[
77,
44,
45,
77,
77,
44,
45,
78,
45,
45,
78,
44,
77,
46,
44,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_222"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9468/MD_7965620355773255108239468.json
| null |
{"id": "MD_7965620355773255108239468", "hash": "7965620355773255108239468099581399705275374298943608677940922637017207121717255870068609283309648412232810471037527941868345905860425755046723136337382755"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4460440182249236506422209
|
4460440182249236506422209128566863148905817778480845148127529753362968097534913636909690487525132123239368619982379225360982931016965688972970382088232210
| 2025-04-16T18:44:42
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -109.433425
|
[] |
[] | null | null | null | null | 18.344348
| null | null | null | null |
CO_8857410059690429193472187
|
8857410059690429193472187555125346261621774035442476838033963811049617272043917386708036586454410851521077099555469670282309879313526303939157275830168080
|
330369445962990125966104632765570267911976776250034332872039212994188500106458824696489656062611352214195280888341110948111517367385371440974217765762149
|
[
[
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
],
[
-0.005168407010384222,
1.5872045663273282,
11.97128985311318
],
[
2.8037026467728134,
1.637125728401841,
11.930183438792255
],
[
1.4232441247399892,
3.9967751210799753,
11.98560536827252
],
[
4.11991868544987,
4.0030818113432804,
11.997801235244497
],
[
-0.07207043119757976,
-0.00039861981246681975,
14.21618903186007
],
[
2.8334086794151387,
0.018691501313069382,
14.220433491585494
],
[
1.4072194484780327,
2.4304163569222155,
14.204418087191534
],
[
4.168384128158581,
2.4784537696385374,
14.093762957343474
],
[
1.2742676452892938,
0.7377556053326472,
15.484044415992173
]
] |
[
true,
true,
true
] |
Ir4OPd3Pt2Rh2Ru5
|
Ir4OPd3Pt2Rh2Ru5
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.17647058823529413,
0.11764705882352941,
0.11764705882352941,
0.29411764705882354
] |
[
77,
46,
44,
44,
46,
46,
78,
44,
45,
44,
77,
44,
77,
45,
78,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_29"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3667/MD_4436452520891810846953667.json
| null |
{"id": "MD_4436452520891810846953667", "hash": "4436452520891810846953667869044722836526435542077198923582697786093242615856318656850117021363166355628880701363067859212749608907805887774532028153069176"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4458812352531222069876747
|
4458812352531222069876747705229342039043573341262416719792958640466605437571963620900703559346511247516153803009434097082596454490840783707588654558020027
| 2025-04-16T18:30:32
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -100.560813
|
[] |
[] | null | null | null | null | 11.34861
| null | null | null | null |
CO_1087715611058621375416926
|
10877156110586213754169269865197586113447778781428202606984157903531573444532375242084239378467977136145346649954741036343586432412609289153577410566740553
|
11910484786426450369716005912006553450907670913815179974997983280561026251641244986802752427397584059471172511157305423238706424482816800847876213708123912
|
[
[
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
],
[
0.006209187995818389,
1.6039763479886078,
11.926472972297352
],
[
2.7939914365608822,
1.571932945372682,
11.93858678503157
],
[
1.3751045886795121,
3.9963022292091996,
11.974570580234724
],
[
4.132475873127028,
4.012288595377136,
11.944764549158133
],
[
-0.09384003737355183,
-0.011534819999146104,
14.205126230318143
],
[
2.8461988079005116,
0.05253186059412428,
14.250937480844799
],
[
1.4067243420450841,
2.394207760414431,
14.247545870528135
],
[
4.160375564312566,
2.489275569146218,
14.203035463952258
],
[
1.2610655465170209,
0.7137806699695235,
15.436127918170397
]
] |
[
true,
true,
true
] |
Ir2OPd4Pt3Rh3Ru4
|
Ir2OPd4Pt3Rh3Ru4
|
A4B4C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413,
0.17647058823529413,
0.23529411764705882
] |
[
46,
44,
78,
78,
44,
45,
44,
46,
46,
77,
46,
44,
77,
45,
45,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_292"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6843/MD_1209245023514241645706843.json
| null |
{"id": "MD_1209245023514241645706843", "hash": "12092450235142416457068431221373056855267938424929390139525816316016064823435993172761250993762359114400899400833513455573165467461121039304816665614160677"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1012670384332453778172075
|
1012670384332453778172075162022945743471895277823886959908873498687943287090946149918649422603966357948248363997077360544185536812636782019132586242125622
| 2025-04-16T17:56:02
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -105.504647
|
[] |
[] | null | null | null | null | 14.595909
| null | null | null | null |
CO_4949101172041554712378089
|
4949101172041554712378089936987150774702816804195381686063025925347576504651413881756844246034253322338398870420275500929964286538325110250665335737424638
|
10583174102935312813625123478676517008733460807285989925351558331261793348214845633017805866883560915304550693619042577029323964893538268720835964470613980
|
[
[
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
],
[
0.00016450094987264597,
1.6074226987191955,
11.931302666157524
],
[
2.743481204870844,
1.5629747089204193,
11.923638361866248
],
[
1.4217698387757016,
3.9876780459560774,
11.974891710836912
],
[
4.149801635518737,
4.0129824840972725,
11.97169771287757
],
[
-0.1344236600013644,
0.012973882704567497,
14.363958462187753
],
[
2.664594707100533,
0.03380285347891673,
14.241731175561227
],
[
1.3434586566390092,
2.4198770085066936,
14.269045586464541
],
[
4.050251338418154,
2.4496753989927593,
14.243289892103755
],
[
1.6116245837418777,
0.7408204481961366,
15.613155769712606
]
] |
[
true,
true,
true
] |
Ir3OPd3Pt4Rh2Ru4
|
Ir3OPd3Pt4Rh2Ru4
|
A4B4C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.17647058823529413,
0.23529411764705882,
0.11764705882352941,
0.23529411764705882
] |
[
46,
46,
45,
44,
77,
44,
44,
77,
78,
45,
77,
78,
46,
44,
78,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_408"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4745/MD_7347348388576822483134745.json
| null |
{"id": "MD_7347348388576822483134745", "hash": "7347348388576822483134745157833583420361084579932129535366933831987821753764823370511383294396008697398680970428757109976130044271991284972222194765901850"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1013042774611524738904523
|
10130427746115247389045236254539722927372618974158620731766004375004920506746089399769234246746149010122711122318591896457966632731239697294821101586415162
| 2025-04-16T20:10:06
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -86.71352
|
[] |
[] | null | null | null | null | 20.529836
| null | null | null | null |
CO_1314567536099774477861201
|
13145675360997744778612014088021975273086952565180626899295722060543900894278695632046546770923524779470981230759549446214991738645116158870995491176938417
|
8990888150127816322424046118910346218385377111780884573417460664531862615746348122871556944529108951559438235147690841556564467252344002441843458509898037
|
[
[
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
],
[
-0.028528346109837,
1.5989970811396825,
12.051936117041285
],
[
2.76691672603876,
1.5745954509460112,
12.028679049209341
],
[
1.3526546666685033,
3.9722167539361197,
12.0836468903827
],
[
4.1068562966284246,
4.0054352394996195,
12.126165828500376
],
[
-0.10216832898712735,
-0.005562618620684832,
14.453311780197206
],
[
2.7286527278074564,
0.0013846641062861187,
14.364313813894354
],
[
1.373262196086836,
2.4274327556746433,
14.400214861593609
],
[
4.106534214095897,
2.4280694546420456,
14.388771612125108
],
[
1.450755215628664,
0.8415949735802376,
15.647256882813469
]
] |
[
true,
true,
true
] |
Ir2OPd6Pt3Rh4Ru
|
Ir2OPd6Pt3Rh4Ru
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.35294117647058826,
0.17647058823529413,
0.23529411764705882,
0.058823529411764705
] |
[
77,
44,
45,
77,
45,
46,
78,
46,
46,
78,
46,
45,
46,
45,
78,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_741"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1145/MD_8912524584108139142681145.json
| null |
{"id": "MD_8912524584108139142681145", "hash": "8912524584108139142681145942636655834543746332193814192099206411777080662046079020585661257868030749696958124288062857988728305707238906363067830830983535"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1014435047003599373080587
|
10144350470035993730805876192556163202875030483837691289448268533956218880538983046356382316730587001880097518468305828762566828478561376010066871768168761
| 2025-04-16T18:12:40
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -106.440835
|
[] |
[] | null | null | null | null | 22.123118
| null | null | null | null |
CO_1009472912278014223293048
|
10094729122780142232930481053594010126590860831735937862762953759022094080319468160829549182396677117515729507155291392646027835717315243540565533984219673
|
9309315017688635260822859531004110517374935137287393925350391719714159779547671517526657630042818705832388930693890302416250833557631940056656467704406115
|
[
[
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
],
[
-0.018929141192230426,
1.5823948104989392,
11.99027173853733
],
[
2.785941793324584,
1.5938517076587448,
12.019901736253068
],
[
1.367559657889543,
3.9703141887547257,
12.028827248497405
],
[
4.2198044944887805,
3.9965840291543744,
12.046061753730237
],
[
0.037538996052315136,
0.0649956444565525,
14.20805702231197
],
[
2.8638493250874966,
-0.0022022830887341817,
14.34753563553677
],
[
1.3615443222632102,
2.4279636292472864,
14.292140053920594
],
[
4.18422536797094,
2.4502717028936707,
14.340405259110486
],
[
1.2843609418212312,
0.7195439887941906,
15.625591422342213
]
] |
[
true,
true,
true
] |
Ir3OPd2Pt5Rh2Ru4
|
Ir3OPd2Pt5Rh2Ru4
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.11764705882352941,
0.29411764705882354,
0.11764705882352941,
0.23529411764705882
] |
[
44,
44,
77,
44,
78,
78,
45,
78,
44,
46,
45,
77,
77,
78,
78,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_445"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5916/MD_1515674605380457729465916.json
| null |
{"id": "MD_1515674605380457729465916", "hash": "1515674605380457729465916600981424494807507686754605355680809676084297509091373833291536327957420504027294366512371842427344594619178131123003008026046387"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1013680871111377418472895
|
10136808711113774184728954617015458776215588933452212621829774724623196784038188516282701385562414822199129028405604953619118540107994512212907300615340291
| 2025-04-16T21:23:51
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -90.612553
|
[] |
[] | null | null | null | null | 31.482962
| null | null | null | null |
CO_8984065238949186163228495
|
8984065238949186163228495590402960917690098346455118563680713389025060340487559227698133185880884184274495773309900016417986404071084714811385949076845802
|
4186634378696158543525128504170050687645337516313504269231412213942337603690350294641508656186445846891592573456448262089392373140528843678898910114573906
|
[
[
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
],
[
0.0025644239454520722,
1.6269726720812687,
11.992528735886662
],
[
2.7294969515213485,
1.6127882245730714,
12.02322426292093
],
[
1.4115556253524426,
3.9751950964041316,
11.94934016262604
],
[
4.154683804535997,
4.03247445561516,
12.047173128773391
],
[
-0.02818852191390633,
-0.044651404742508255,
14.373952316329103
],
[
2.80233860446871,
-0.033492562513612954,
14.380001216313083
],
[
1.382312742879051,
2.3946670056771793,
14.293270646932621
],
[
4.121816784714515,
2.372579038015981,
14.169792719602919
],
[
1.3847736787385219,
0.7758072352842164,
15.634580981189492
]
] |
[
true,
true,
true
] |
Ir3OPd6Pt3Rh2Ru2
|
Ir3OPd6Pt3Rh2Ru2
|
A6B3C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.35294117647058826,
0.17647058823529413,
0.11764705882352941,
0.11764705882352941
] |
[
77,
45,
78,
77,
78,
46,
44,
46,
78,
77,
44,
46,
46,
46,
46,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_537"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9149/MD_6441733181314818682689149.json
| null |
{"id": "MD_6441733181314818682689149", "hash": "6441733181314818682689149835665083286658416011088669644046951405229079423671885385679437457320457802413952188428432686797752579027870037380410081641424111"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1013888738968405959101106
|
1013888738968405959101106290599838638264700723337475741034572380400339761644963734869409698028917388649673206152888738528645537562657196773879847931529377
| 2025-04-16T15:43:19
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -114.919287
|
[] |
[] | null | null | null | null | 10.992869
| null | null | null | null |
CO_5851317052386060802519793
|
5851317052386060802519793054965858769219759496129535600606956851084214541368645750889526750520377918443323891857240429452745798105665436993711313435616110
|
212844301386950508809373176077905646759823282599339962636875136623035255272531337934529029091416964546669756279680912883262602298943665086785693054967621
|
[
[
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
],
[
0.026824146658031563,
1.5852345881835979,
11.937673020119757
],
[
2.7706558499262988,
1.6238329983638973,
11.861383951710344
],
[
1.4053425025066844,
4.021774186153203,
11.891517861139162
],
[
4.100345458553334,
3.9549468448865333,
11.915608097348652
],
[
-0.023242443280248586,
-0.012645009169618878,
14.188919646856812
],
[
2.8836105607756717,
0.03750277442299388,
14.221934051616039
],
[
1.4644132685333962,
2.4376171599562726,
14.25784846179461
],
[
4.248391511237979,
2.5516961232678392,
14.064228951487857
],
[
1.216034822139834,
0.5993104251775141,
15.459642301681475
]
] |
[
true,
true,
true
] |
Ir3OPd3PtRhRu8
|
Ir3OPd3PtRhRu8
|
A8B3C3DEF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.17647058823529413,
0.058823529411764705,
0.058823529411764705,
0.47058823529411764
] |
[
77,
46,
77,
44,
44,
45,
44,
44,
46,
44,
44,
77,
44,
78,
46,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_520"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6780/MD_5682511461432756348256780.json
| null |
{"id": "MD_5682511461432756348256780", "hash": "5682511461432756348256780984455585669109973853871865455080802704600996941101783513374223367152203523965292376535333826303394300607294487933674381372741049"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1013921051952955367840918
|
10139210519529553678409182361009596539288941358932086017253578920854932189658218933013343459598364309149295908522904647105428325907719369981695925053732212
| 2025-04-16T18:41:35
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -115.299463
|
[] |
[] | null | null | null | null | 11.812979
| null | null | null | null |
CO_6756265198695283968142517
|
6756265198695283968142517113741816585693690251530259410196424229026513886796323969529179717892184374539700975849181218196470850194304163925016114998135893
|
9526794678843493625687646755953110738996223814084441961188974956998799359690429002011947046528673628463841668421789609018307393317678432051897124483610693
|
[
[
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
],
[
0.007584459133736834,
1.5085360722594512,
11.926830261285497
],
[
2.741668788782197,
1.6143823798041637,
11.865071196201832
],
[
1.3794869791958402,
4.027973592805064,
11.951289719530896
],
[
4.067675591301864,
4.043423850649656,
11.904201245097008
],
[
0.136997828332434,
0.002609193869159655,
14.12583125361178
],
[
2.885099864594185,
0.023537924007461006,
14.208440017561196
],
[
1.3882497206913935,
2.3715445138149294,
14.13476622348852
],
[
4.227005103050735,
2.4685133523016147,
14.120701635617978
],
[
1.2020791554123156,
0.7593976129189439,
15.485654695052503
]
] |
[
true,
true,
true
] |
Ir3OPd3PtRhRu8
|
Ir3OPd3PtRhRu8
|
A8B3C3DEF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.17647058823529413,
0.058823529411764705,
0.058823529411764705,
0.47058823529411764
] |
[
77,
44,
46,
44,
44,
44,
46,
77,
44,
77,
44,
44,
44,
46,
45,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_966"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4318/MD_5092915479558867195474318.json
| null |
{"id": "MD_5092915479558867195474318", "hash": "5092915479558867195474318166781128740839000322035752680252835782483188732038547047815885790594361735443054186170528485334219012825459115218257234350767054"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1051770239483142566029386
|
10517702394831425660293869997647879537740053099576363354696636807138326912650033759673493751939429336862132406669872766929822724472584677974637673721500284
| 2025-04-16T15:44:18
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -103.761308
|
[] |
[] | null | null | null | null | 5.79105
| null | null | null | null |
CO_4255023723767665643675161
|
425502372376766564367516121672573291582128765465489370082968133475739945159649377973112427042392904020563169466192639969233544968750605499994696722605023
|
1056946773481465203806192774199390750585847648544929174682283265473387300508572420140400793526607074391460909117530641591368171820612363385225481820576664
|
[
[
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
],
[
-0.03918815103148889,
1.5958908869624913,
12.04484241360952
],
[
2.8082636953302016,
1.6214282914637943,
11.99379516361167
],
[
1.3942460839445188,
3.9868638427191443,
12.007657370460931
],
[
4.1297710605539715,
3.9817893934518884,
12.01959696443587
],
[
-0.11995440794291609,
-0.0008802692971853592,
14.274627325805032
],
[
2.8139268170758265,
-0.03483173284676527,
14.217878357772046
],
[
1.3687860890670662,
2.3852195003992844,
14.240453988450499
],
[
4.104189815694746,
2.4948356355863734,
14.092221175997018
],
[
1.481902688748684,
0.696849878154303,
15.445520632575649
]
] |
[
true,
true,
true
] |
OPd2Pt5Rh4Ru5
|
OPd2Pt5Rh4Ru5
|
A5B5C4D2E
|
[
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.11764705882352941,
0.29411764705882354,
0.23529411764705882,
0.29411764705882354
] |
[
78,
78,
44,
78,
46,
78,
46,
44,
45,
45,
78,
44,
45,
44,
45,
44,
8
] | 17
| 5
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_197"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1130/MD_1238979595178939984281130.json
| null |
{"id": "MD_1238979595178939984281130", "hash": "123897959517893998428113095758302573714993467108696344352749646958749786346732852640860893828229921928537211060320658244918506049851130437881665000065402"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4475867672840378497588016
|
447586767284037849758801688245479804683465681841012089760275753348830817710215986424703037588296322626778145657181213127043575307310353445271069542284145
| 2025-04-16T20:29:44
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -109.277815
|
[] |
[] | null | null | null | null | 10.43216
| null | null | null | null |
CO_1280001112613820184683221
|
12800011126138201846832213501219792159018434491474871952706064091909363444443287091011185625470648043450361141164593599532631312607137046889406975334831611
|
13375750650605922794319373747734842721138084098473506001886410857251309709023111497984241657185703640984275560797464040792488861052413045487850386724614372
|
[
[
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
],
[
-0.030576355871736856,
1.5943035721835148,
11.963077077157436
],
[
2.8115524426244507,
1.5914032335198205,
11.942791641948045
],
[
1.4010317953235392,
3.972734050434577,
11.985511899463358
],
[
4.12353484167018,
3.9754346226575694,
11.92954956446987
],
[
-0.1428776081219876,
-0.022092156921683724,
14.323524291384667
],
[
2.788113880975621,
-0.017503855578874652,
14.191039078625245
],
[
1.3575319498568317,
2.396467211714717,
14.274313685424369
],
[
4.041646118392263,
2.4994727547021593,
14.094894224576347
],
[
1.5302091904795174,
0.712348076760476,
15.457046518853293
]
] |
[
true,
true,
true
] |
Ir3OPd2Pt3Rh4Ru4
|
Ir3OPd2Pt3Rh4Ru4
|
A4B4C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.11764705882352941,
0.17647058823529413,
0.23529411764705882,
0.23529411764705882
] |
[
77,
46,
77,
46,
45,
44,
45,
77,
78,
45,
78,
44,
78,
44,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_675"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2008/MD_6164199034484018791832008.json
| null |
{"id": "MD_6164199034484018791832008", "hash": "6164199034484018791832008613512593838985096771426877453181712780970175062568111209018277096532664709003226275076926246723474844653967687136683718940823017"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1015016215243469164831501
|
10150162152434691648315013335689216593539317387620821361981954813240559848414886487534987018989787377571640053978217182001980116013196180430445016849845845
| 2025-04-16T17:42:15
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -104.589262
|
[] |
[] | null | null | null | null | 7.886596
| null | null | null | null |
CO_1613393781335781332133377
|
1613393781335781332133377429361368025772215571173882195721646337724671406430285768420749031644198436069850907433475756136502008684945699740882403597587864
|
11563548861318841611835486080418309082263770864701684058547138183775238921796310233694070524031628457448327414415936340722165151288656767849622015934152501
|
[
[
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
],
[
0.04981227122117954,
1.593291451098409,
12.022134679588167
],
[
2.7623337791279283,
1.6084781902364351,
12.013036094477862
],
[
1.312542619784595,
3.957987275461057,
12.021747252836173
],
[
4.154434319334981,
4.001457888009854,
12.032982308280557
],
[
0.10936221446555869,
-0.013607985847246793,
14.205326388363874
],
[
2.8388822292284437,
-0.0299456477710461,
14.331430764238902
],
[
1.2903562955468209,
2.340057981663256,
14.186057768735546
],
[
4.16358370711911,
2.410601368190902,
14.328023694712872
],
[
1.2932587904682895,
0.8399615614662341,
15.541162841618343
]
] |
[
true,
true,
true
] |
Ir2OPd3Pt4Rh2Ru5
|
Ir2OPd3Pt4Rh2Ru5
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.17647058823529413,
0.23529411764705882,
0.11764705882352941,
0.29411764705882354
] |
[
44,
45,
78,
44,
46,
45,
77,
78,
77,
78,
44,
46,
44,
78,
44,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_694"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3641/MD_7281458231667443762593641.json
| null |
{"id": "MD_7281458231667443762593641", "hash": "7281458231667443762593641668235615776517504638251806953365889079558513984920551221496822730224470894398499937469242243312074350337478925660840462778054214"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1015460953102592313590773
|
10154609531025923135907738172628848482402853471544631213700172023136172175318177665785582978473999988512661100903452040632713310311197703734001677190182447
| 2025-04-16T15:14:08
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -110.279815
|
[] |
[] | null | null | null | null | 25.089402
| null | null | null | null |
CO_1337455264573528433989893
|
13374552645735284339898934872649284805819222301234801864428334263629255977129441762639436330134811375844139063124057734334510695844774021566192723570717204
|
8258750380898198557966407666312431236787682341310904770349370975735987395355567455650049218006401979303586935833030753152498523835861529733072871150116870
|
[
[
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
],
[
0.019388993718477132,
1.6265144867878927,
11.929639836079469
],
[
2.768957638312471,
1.6097471184380487,
11.943773372013728
],
[
1.3053582427276795,
3.990102581584562,
11.905651116061582
],
[
4.137649803058955,
4.01394912944201,
11.980175525087114
],
[
-0.017250677503202774,
-0.004824580985049195,
14.197985510180018
],
[
2.861975586237963,
-0.029729031590999953,
14.311688229899415
],
[
1.3798236559625243,
2.4059024908053765,
14.206811832584195
],
[
4.193803098807184,
2.4413588561093906,
14.107475333770289
],
[
1.3414444050474235,
0.7388826671218601,
15.512838854414426
]
] |
[
true,
true,
true
] |
Ir5OPd2Pt4Rh2Ru3
|
Ir5OPd2Pt4Rh2Ru3
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.11764705882352941,
0.17647058823529413
] |
[
46,
77,
78,
77,
77,
45,
77,
77,
44,
78,
44,
46,
45,
78,
78,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_942"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1277/MD_1025702575926613411641277.json
| null |
{"id": "MD_1025702575926613411641277", "hash": "10257025759266134116412774804322695047025485873777851854988437256892374479665419115993388834959276084956138128947519215647346920140900038241792378530973258"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1015393557442427440373500
|
10153935574424274403735003001924337835887056808636554410755414816048299138179445829256414815564478167933198625700455174903577857444357272106417550115829226
| 2025-04-16T21:37:17
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -95.430995
|
[] |
[] | null | null | null | null | 23.134207
| null | null | null | null |
CO_2961117228987526957355830
|
2961117228987526957355830750187101202848713525542781600910488889857295633225568809145534996803438922235361788217639251853432203785214666955790676863353700
|
9009234598052960303342597166639941693338885768774083488339062036269094719324077601782231620879614111217495728168175318514939641983508041121402013493454805
|
[
[
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
],
[
0.010639685884197494,
1.6034316147456176,
12.021017816649772
],
[
2.740314001424798,
1.594799442621849,
12.020897317383254
],
[
1.3481991314527624,
3.9613155387998686,
12.00923175406978
],
[
4.143284266084859,
4.024386817004593,
12.05574099592911
],
[
-0.0019577355146409544,
0.010218793332681796,
14.33458825784345
],
[
2.8766088178228846,
-0.015417297514390112,
14.454892245370978
],
[
1.3945482677965413,
2.4354925529885763,
14.334337466381283
],
[
4.19470696928517,
2.4475906790821487,
14.206815453827275
],
[
1.373912166753371,
0.8018369324747722,
15.636899593293354
]
] |
[
true,
true,
true
] |
Ir2OPd3Pt5Rh5Ru
|
Ir2OPd3Pt5Rh5Ru
|
A5B5C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.17647058823529413,
0.29411764705882354,
0.29411764705882354,
0.058823529411764705
] |
[
46,
46,
44,
45,
46,
78,
45,
45,
45,
78,
77,
78,
45,
78,
78,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_55"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8473/MD_6620487314041419140398473.json
| null |
{"id": "MD_6620487314041419140398473", "hash": "6620487314041419140398473336531388396114070407621849807755387162893676754321313173799660535228761918277204260612523636401059902920391093949433598276611607"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1052377327941403458249236
|
10523773279414034582492369267722452319851565823720154710966499062529984025743151245835688243597846503707499718305602807187233540061056187598751146118694459
| 2025-04-16T21:43:25
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.505719
|
[] |
[] | null | null | null | null | 18.837157
| null | null | null | null |
CO_7843285159792651312594659
|
7843285159792651312594659424203136592950818603466520650339514675705264959536446900648627051342993566615020526214200562705888781911919757082510845247837561
|
6507301779632566363980767210528419099743348678720104649469859204348724977612896741328703020930161686865864465573769526157758761791452426121249640504040860
|
[
[
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
],
[
0.04650928431149047,
1.589209825739258,
11.996928848165027
],
[
2.755313261970354,
1.6353801515763704,
11.959195723567369
],
[
1.40435859591375,
3.9865750666711985,
11.965159368145436
],
[
4.156296197300328,
4.01725843335763,
12.029769131017199
],
[
0.012972231739352852,
-0.041994627280465456,
14.28241075311074
],
[
2.8639825936001224,
-0.04056840757389972,
14.307842251663946
],
[
1.4041339124573669,
2.3591732353848647,
14.228741478636687
],
[
4.212432017368999,
2.416059604564634,
14.149495689700256
],
[
1.414154104471838,
0.76847637704352,
15.521801259003444
]
] |
[
true,
true,
true
] |
Ir3OPd2Pt5Rh5Ru
|
Ir3OPd2Pt5Rh5Ru
|
A5B5C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.11764705882352941,
0.29411764705882354,
0.29411764705882354,
0.058823529411764705
] |
[
44,
78,
78,
46,
45,
46,
78,
77,
45,
45,
77,
78,
45,
78,
45,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_314"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6309/MD_5992505571796576728756309.json
| null |
{"id": "MD_5992505571796576728756309", "hash": "599250557179657672875630927267645976358005187202351791626012376292928117158475232487464551775083052315011924347973941693120881383228900910255878202141956"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1053146087363164537177940
|
10531460873631645371779404460987000136719551605580846147527325163049863775353726440078209906403653242379151579471230464573872749795083628139933919037521550
| 2025-04-16T18:06:57
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -106.321359
|
[] |
[] | null | null | null | null | 20.040185
| null | null | null | null |
CO_6333814865598170262631349
|
6333814865598170262631349918176043272650461085517529422508291139054369844774503181496482336418589559741492657935276993624017546800288482915336086198646818
|
9569346113856823200881400813774641545796296922854814402362724798739966956287118349585743074396642486584367175056448092063985908432216879786947719892509050
|
[
[
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
],
[
-0.01382934210798189,
1.5994564532114133,
11.959051593341092
],
[
2.762292683626386,
1.5916193759085044,
11.988069958476807
],
[
1.3785702542460851,
3.947422003560621,
11.954047432920744
],
[
4.087951376031971,
3.9888053587805636,
11.990405759551097
],
[
-0.06812820462452537,
-0.028643213160437227,
14.286692062212635
],
[
2.7139297490073533,
0.006840411651405362,
14.204749508671204
],
[
1.4551832601875043,
2.3705138238682424,
14.195938502883399
],
[
4.13624270918605,
2.4157636708181087,
14.226811644198495
],
[
1.4365055272709153,
0.8602004738446131,
15.578188609536257
]
] |
[
true,
true,
true
] |
Ir4OPd2Pt4Rh4Ru2
|
Ir4OPd2Pt4Rh4Ru2
|
A4B4C4D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.23529411764705882,
0.11764705882352941
] |
[
78,
45,
77,
45,
78,
46,
44,
45,
46,
44,
45,
77,
78,
77,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_857"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0435/MD_4036781279208796695050435.json
| null |
{"id": "MD_4036781279208796695050435", "hash": "4036781279208796695050435731888395980260950831397934124657798677879432267231113345539341189110302621020481954143246657074075125729368564781175201955313257"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4525215587294537863218135
|
4525215587294537863218135283252364623934147361921335054174195465800832922524231247575244626065014064531501726552668909704299159688059772460341158333452770
| 2025-04-16T21:30:02
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -118.774375
|
[] |
[] | null | null | null | null | 3.862202
| null | null | null | null |
CO_6243398932915976205947760
|
6243398932915976205947760325265383862868437708649018040024331446674381416593906258739768880419874376377945276777811538190030302724207604883415536488491129
|
6722173740814508811369496322112380321477764849323311957363227502935453311829447295865187496578150559753200780132002795229855307974874635951589451082038903
|
[
[
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
],
[
-0.032276283161046,
1.5494959280742686,
11.918296899569073
],
[
2.793173588313476,
1.5720069257084002,
11.889946542918143
],
[
1.3637473269318392,
3.9694943782123726,
11.968214462682512
],
[
4.142402515532468,
4.009278686378774,
11.904364172865304
],
[
-0.062500862789035,
0.10540865015833482,
14.184216802002522
],
[
2.8731903716684988,
0.07544940358449531,
14.177434412234229
],
[
1.3945116601642489,
2.4469741071895617,
14.276207907109603
],
[
4.172544873960425,
2.518604680330145,
14.223996270633348
],
[
1.3707022426028141,
0.5697297179114437,
15.432948826139741
]
] |
[
true,
true,
true
] |
Ir6OPd2Pt2RhRu5
|
Ir6OPd2Pt2RhRu5
|
A6B5C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.35294117647058826,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.058823529411764705,
0.29411764705882354
] |
[
77,
44,
78,
45,
77,
44,
77,
44,
44,
77,
78,
77,
44,
77,
46,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_979"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5775/MD_5502583867539852104745775.json
| null |
{"id": "MD_5502583867539852104745775", "hash": "5502583867539852104745775614945959670844622948071912857210182491321164848343670568481642760708723126872513952359807067799846967573414540133552445360444808"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4538897269764730839452708
|
4538897269764730839452708515226694561613971947147576931684415197673652189337439453393610377257403871627121370330128800330653634486830996659595570850329678
| 2025-04-17T18:48:22
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.088155
|
[] |
[] | null | null | null | null | 26.170904
| null | null | null | null |
CO_9739393796828192529988333
|
9739393796828192529988333092670233912159000243428674039082243276714949125362899715041916419029525556237231534518406303027572513557070858719540968038374669
|
11363884295757399641295481645919478751692728239682045858613068723908189831331027186052070640563669434629813335650956993543650937036779814594017000276361712
|
[
[
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
],
[
-0.05811710276918586,
1.5590431135601015,
11.948357474849379
],
[
2.77471945193181,
1.5642318327583578,
11.972638596596946
],
[
1.3718497094841104,
3.949150223401859,
12.039344304442837
],
[
4.172530663234286,
3.9956148077913447,
12.112402574251735
],
[
-0.04843469559103387,
-0.02745859795714529,
14.363047307737038
],
[
2.8533284426855645,
-0.03236437600526729,
14.382583550718905
],
[
1.390974938920562,
2.411750209530399,
14.363142501715382
],
[
4.166214570956847,
2.4276467982883863,
14.172773906670434
],
[
1.413085121713739,
0.7941453163381094,
15.65200704821914
]
] |
[
true,
true,
true
] |
Ir4OPd3Pt5Rh2Ru2
|
Ir4OPd3Pt5Rh2Ru2
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.17647058823529413,
0.29411764705882354,
0.11764705882352941,
0.11764705882352941
] |
[
46,
77,
45,
77,
77,
44,
46,
78,
45,
46,
78,
77,
78,
78,
78,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_323"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5565/MD_6575762176267231238195565.json
| null |
{"id": "MD_6575762176267231238195565", "hash": "6575762176267231238195565086913774674645611154505782141084972594665334339539987594945143454617700523459422176182174074448202333465556096952195235133761761"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4561049655148599251454828
|
4561049655148599251454828645606160498499596389144145190981874025658591105918539877315428913024173452807307592068853559888204232214019945501461426647659020
| 2025-04-16T18:41:56
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -110.563168
|
[] |
[] | null | null | null | null | 8.531354
| null | null | null | null |
CO_9123173553190823677732783
|
9123173553190823677732783646362377527746922496681861747143735822004291236569089884802903124088675212741447927911730826455847952693815931180514312776776649
|
6269564669419827450803301679193390480821094777559864810584584836742519379933287455056394785576654277729092898130586850239098422123186707821596987070720370
|
[
[
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
],
[
-0.0018669066234560316,
1.5308041908464136,
11.909873867227727
],
[
2.7698843485800806,
1.6263771778227405,
11.857088539228315
],
[
1.3960786876113704,
3.988827671442501,
11.96387782302445
],
[
4.097097866839672,
4.021363331419268,
11.898270277015149
],
[
0.15373700101266224,
0.017996430464932035,
14.122981636463138
],
[
2.88725031261985,
0.01318565022988418,
14.194832218237897
],
[
1.359299951535744,
2.372409911163646,
14.142061443696509
],
[
4.207587078868859,
2.4451200134842925,
14.169972260987862
],
[
1.2020036026466752,
0.7865684392455453,
15.49241150082081
]
] |
[
true,
true,
true
] |
Ir4OPd3PtRh4Ru4
|
Ir4OPd3PtRh4Ru4
|
A4B4C4D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.17647058823529413,
0.058823529411764705,
0.23529411764705882,
0.23529411764705882
] |
[
45,
78,
45,
45,
77,
44,
46,
44,
77,
77,
77,
44,
44,
46,
45,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_990"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7266/MD_1001034334920948082797266.json
| null |
{"id": "MD_1001034334920948082797266", "hash": "10010343349209480827972669210071384365532855579870549953643375613975910397249253446799207380082463145884537580841249868539026892521446266769509766842435725"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1016605090568029433430459
|
10166050905680294334304596066920974574099150550187278810675820071011098705403876625851677755154677425576445037894573010526818538292507607359662318619370534
| 2025-04-16T18:04:50
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -94.111079
|
[] |
[] | null | null | null | null | 15.886939
| null | null | null | null |
CO_3484144736473296930427477
|
3484144736473296930427477848601324961632169745218753318081055533380144307152351160597275449350259326342423790431293848849970059231743118443158117684913440
|
7468963772967425269324800526706677402809553553206167144932591856682141777577625677126968479036720982662797470949423766216571608122134931297043285338054343
|
[
[
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
],
[
-0.01307870144869565,
1.583325014312692,
12.047331075972691
],
[
2.7755549005004974,
1.5778402792290909,
12.053023425145797
],
[
1.377102424430528,
3.9677614016177127,
12.069835667575251
],
[
4.107372005328153,
3.997210808898078,
12.080178281882283
],
[
-0.07419828225215186,
-0.06200606013285839,
14.499398915528268
],
[
2.698873537044127,
-0.02631776692029122,
14.340199570255324
],
[
1.422890046034594,
2.3377426985889986,
14.279197661648752
],
[
4.127552635818724,
2.389159303774172,
14.298870216657093
],
[
1.4377201141923375,
1.0003425421909466,
15.670103854953599
]
] |
[
true,
true,
true
] |
Ir3OPd4Pt5Rh3Ru
|
Ir3OPd4Pt5Rh3Ru
|
A5B4C3D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.23529411764705882,
0.29411764705882354,
0.17647058823529413,
0.058823529411764705
] |
[
45,
78,
77,
44,
46,
46,
78,
46,
78,
77,
78,
45,
46,
45,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_35"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4377/MD_2447451791052275198434377.json
| null |
{"id": "MD_2447451791052275198434377", "hash": "2447451791052275198434377219748838909528798578102699901259855326767834413199743477791511812727339188885189407426979585066830762136904988252729408987783994"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1016763461519346385418721
|
1016763461519346385418721084737896952718628135184790973501372611717734451318977893580594474698189987662140369963158383680391218553628827096569255038811817
| 2025-04-16T18:44:03
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.188216
|
[] |
[] | null | null | null | null | 13.541056
| null | null | null | null |
CO_1240957218902238349313042
|
12409572189022383493130422716858063672097701986685169708374769203191305583899025371364968772506461215114772293562688149160544150543734363560703025104048173
|
8272859438546026450130309126545914664246293866724575555056821218023795329293830290086985077029289454130020404165997050869086012398097292970475872381856711
|
[
[
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
],
[
-0.025843499646602663,
1.576376560313973,
12.024202986334029
],
[
2.714676623141778,
1.6059591981561454,
11.95078918725164
],
[
1.3467187911896128,
3.987661176895731,
12.04492324090056
],
[
4.056801561868696,
3.9990530772321877,
12.049490470811495
],
[
-0.10195411488413805,
-0.0781721685561382,
14.510493183523769
],
[
2.69782982910588,
-0.06630118471300042,
14.320476599111679
],
[
1.4376755382082793,
2.3132847675955985,
14.246253781024729
],
[
4.11468799785342,
2.358393760301693,
14.281521664277163
],
[
1.5604741813099896,
0.8964690999579193,
15.641518480637881
]
] |
[
true,
true,
true
] |
Ir4OPd4Pt4RhRu3
|
Ir4OPd4Pt4RhRu3
|
A4B4C4D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.23529411764705882,
0.23529411764705882,
0.058823529411764705,
0.17647058823529413
] |
[
78,
44,
45,
77,
77,
46,
46,
44,
78,
44,
46,
78,
46,
77,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_760"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6900/MD_8875767186488893881166900.json
| null |
{"id": "MD_8875767186488893881166900", "hash": "8875767186488893881166900060905879000998638259725189133144761361883861775529330010289441354264328356803312599800244519679342852309305264728250961566452874"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1016214801364296442540848
|
10162148013642964425408484241854348233815353652523664320744671899459555280504093139560948865284146044009523673661059039560717871029116174105081107457629714
| 2025-04-16T21:13:40
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -102.648645
|
[] |
[] | null | null | null | null | 11.056376
| null | null | null | null |
CO_1117668794900970701359867
|
11176687949009707013598670622896058940411034848024703016899049344684478269515454149607160105504529827920917077599735737798050039138086656859189108305171999
|
4579115572449063432000321312851706092734822941074765997552682997218927968143187193423201572081056512168291642712561748291099915346099656573714033231075633
|
[
[
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
],
[
-0.0023168830887523523,
1.585180400680902,
11.912402232984107
],
[
2.7863935710163763,
1.6037687244232455,
11.912510106707948
],
[
1.4021109964031915,
3.987349367861639,
11.93635545876799
],
[
4.158279605948808,
3.9785033580392786,
11.924752705114816
],
[
-0.046514034145754314,
0.030046479715794834,
14.165857445278245
],
[
2.8639213703217408,
0.04856274653134835,
14.205436636645752
],
[
1.3736225728744396,
2.3662935060819836,
14.184729066391991
],
[
4.1693472251394335,
2.4969552693976333,
14.225037198828401
],
[
1.3081218513998414,
0.7080761801611997,
15.42848748949575
]
] |
[
true,
true,
true
] |
Ir2OPd3Pt3Rh5Ru3
|
Ir2OPd3Pt3Rh5Ru3
|
A5B3C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.17647058823529413,
0.17647058823529413,
0.29411764705882354,
0.17647058823529413
] |
[
45,
78,
46,
78,
44,
78,
77,
44,
45,
45,
46,
44,
77,
45,
45,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_309"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3664/MD_8268192275459380596533664.json
| null |
{"id": "MD_8268192275459380596533664", "hash": "8268192275459380596533664405705457065945199164603140689082986872301689581900180932660294593121662684810375575076641835954607238545587405962052792585805183"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4560722154407721454483109
|
4560722154407721454483109047159037109429185493678265381946262059068159033233176017717494035288728422676713749771717753534170339898716519981481075257171152
| 2025-04-16T18:33:43
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -100.314449
|
[] |
[] | null | null | null | null | 11.805009
| null | null | null | null |
CO_1166248772573532318806887
|
11662487725735323188068878194500951019165615628852913799475298253322606223933629866372730752258013977044136161351345465098103850889516744576317888116353353
|
11949729275649525910178301882130810332557082793064123676679982766822412806095223867194728132387217514484755012808087925066199427160627335684268541832253634
|
[
[
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
],
[
-0.006677737847692286,
1.5880251309143465,
11.920303844390618
],
[
2.781256742535522,
1.560632063254218,
11.93399420985342
],
[
1.4015961293053711,
3.9781232377360705,
12.007216601830342
],
[
4.196116304748523,
4.01082695974922,
11.987210916178872
],
[
-0.0227447071870704,
0.004352070205847029,
14.232909502268296
],
[
2.7812375296083007,
-0.03165861221140461,
14.265426036775443
],
[
1.3703154793157377,
2.3286310990278003,
14.185068249592897
],
[
4.139436836935945,
2.430197638607983,
14.18848999841252
],
[
1.3942743966996916,
0.875124052359934,
15.511321875634005
]
] |
[
true,
true,
true
] |
Ir5OPd4PtRh6
|
Ir5OPd4PtRh6
|
A6B5C4DE
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh"
] |
[
0.29411764705882354,
0.058823529411764705,
0.23529411764705882,
0.058823529411764705,
0.35294117647058826
] |
[
45,
46,
77,
46,
77,
45,
45,
46,
77,
45,
46,
77,
45,
45,
77,
78,
8
] | 17
| 5
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_476"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6556/MD_1079829199734701901256556.json
| null |
{"id": "MD_1079829199734701901256556", "hash": "10798291997347019012565562087340667945691716524315963109421539910173499220452925692594801421690677720900042206847046417298253206124762028361197863563690154"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1017721159888194678619845
|
10177211598881946786198456000310973194193972415265287294845747907245370127443111529026327769743276700732369119303870786747443953851968017876760816529027339
| 2025-04-16T16:10:44
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -106.453547
|
[] |
[] | null | null | null | null | 5.973885
| null | null | null | null |
CO_3392810331171766458953417
|
3392810331171766458953417421768815947562083128524507626746666416844512749676944436359046909705248951751739353090004795557842533203151902723024163424058523
|
2883970396117090269137389577943068445547403428401539134086504461674777738859497565024645597685547951330139815156337446146311514450443553176255366177083702
|
[
[
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
],
[
0.0050273388408632,
1.5718677776288914,
12.031021429720639
],
[
2.7696857058018756,
1.6029539107157609,
11.992107668862399
],
[
1.4054030714355932,
4.004189478997817,
11.99018716106541
],
[
4.11437421507155,
3.9411666787275177,
12.044754452641062
],
[
-0.022946367018562636,
-0.06626349387413283,
14.236512434849013
],
[
2.8545889838440113,
-0.03890724847506419,
14.248074744161494
],
[
1.4304884491112082,
2.451326153560873,
14.322172808919143
],
[
4.213517834865178,
2.554666610108328,
14.156887199491502
],
[
1.2539686974988604,
0.7222870055014389,
15.436566665958189
]
] |
[
true,
true,
true
] |
Ir2OPd4PtRh2Ru7
|
Ir2OPd4PtRh2Ru7
|
A7B4C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.058823529411764705,
0.11764705882352941,
0.4117647058823529
] |
[
77,
44,
44,
46,
44,
78,
46,
44,
46,
46,
77,
44,
44,
45,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_138"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5478/MD_9796306789179311556565478.json
| null |
{"id": "MD_9796306789179311556565478", "hash": "9796306789179311556565478583430555085605068371466121873706655044089211220931942331006141069861764569954253396292627982730736691599048682418574305604843061"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4620096970286659514630168
|
4620096970286659514630168874483555821450617467370479617502921407974664469245851213681368086723084411097124755815709267921394774988050062071326011058151879
| 2025-04-16T18:52:09
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -103.390366
|
[] |
[] | null | null | null | null | 16.346575
| null | null | null | null |
CO_1034033786124421163944959
|
10340337861244211639449590295210978184174692888408327495874538601979964168147010476118676340078230396882416953107331768976368204683548179262296404139225719
|
11681587345008176297945461235674827121177623724062965801546997754218375550619667755105334129371954776143094158350967642566155441486946340498947039196397421
|
[
[
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
],
[
0.012006621767473908,
1.6187026192752756,
12.00885876598112
],
[
2.732414227433142,
1.6267014944637364,
12.000394362880062
],
[
1.3734029228938751,
3.983183518060002,
12.01313529609226
],
[
4.144889151277689,
4.029342001520451,
12.05089804484532
],
[
-0.03952974952508138,
-0.10871831346068449,
14.395133984759758
],
[
2.775238012515691,
-0.10342015725005342,
14.311617794268553
],
[
1.3633114638313524,
2.2727806991698722,
14.251752759651042
],
[
4.128297813111262,
2.36565905502373,
14.136264845937117
],
[
1.463998342128904,
0.9818832419792606,
15.626378665697452
]
] |
[
true,
true,
true
] |
IrOPd2Pt4Rh5Ru4
|
IrOPd2Pt4Rh5Ru4
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.29411764705882354,
0.23529411764705882
] |
[
44,
45,
46,
45,
45,
44,
78,
78,
45,
45,
77,
78,
46,
78,
44,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_434"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7793/MD_7342506032756123747827793.json
| null |
{"id": "MD_7342506032756123747827793", "hash": "7342506032756123747827793656654368796273133970205591651803954502803159885172681857496530333682564183823115135283163697774429551770739187125179263527479866"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4606633946103109621162295
|
4606633946103109621162295092292259366616748447050897393837013904849007929136176199848293781155916981825382603517350230535614236309211380484648257800331833
| 2025-04-16T18:29:58
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -114.580774
|
[] |
[] | null | null | null | null | 11.821526
| null | null | null | null |
CO_7404329203110215349894584
|
7404329203110215349894584702601004778182200286741625147696534411395173304884021807652884517594959299112561339623169339354103719483562276905126426686025833
|
3934359681681922323423498371140459679056718750736272683260537108310028664979329694624689703269668679132229428163054090265096650527682163884892184987196562
|
[
[
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
],
[
0.003109013259744455,
1.5989036968818582,
11.987508387749832
],
[
2.7606276889829164,
1.6018228295066812,
11.988971458887429
],
[
1.3629981720697364,
4.016581254729928,
12.009142279901917
],
[
4.155315596030637,
3.9965167315485632,
12.018616130901846
],
[
-0.02330438829635607,
-0.0723495847050066,
14.21595970847717
],
[
2.861257545424922,
-0.036687331400420665,
14.218892219261665
],
[
1.3859103943692057,
2.4916069541914707,
14.298113597969396
],
[
4.1577307212956,
2.496290151170007,
14.182689317100738
],
[
1.3915422982548658,
0.7935498874216792,
15.42123491016984
]
] |
[
true,
true,
true
] |
Ir4OPdPt2Rh5Ru4
|
Ir4OPdPt2Rh5Ru4
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.29411764705882354,
0.23529411764705882
] |
[
44,
45,
45,
45,
77,
45,
45,
78,
46,
78,
44,
44,
44,
77,
77,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_359"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7964/MD_4688281923269412868577964.json
| null |
{"id": "MD_4688281923269412868577964", "hash": "4688281923269412868577964324923949790917294310659525347838951815617098198510565472176911569048042208777781652281883052904708698791950718128442842741083807"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4601126647303449350530407
|
4601126647303449350530407169379125610142129002962507537515821042252359064289427480870667264466724436953853533562964844640776200781749311767262274938416485
| 2025-04-16T21:38:17
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -107.106803
|
[] |
[] | null | null | null | null | 0.660724
| null | null | null | null |
CO_2162292312439059327996788
|
2162292312439059327996788081656967369881013269129873455220243628669892527271278514230900484613049744361818975365787660030161303913522798698479959078110775
|
4271211497475983697578704653016355086160894269430142983852803229162891994633667916292730433374087822153075005096922241485513556090739687040277260602648973
|
[
[
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
],
[
-0.037620828705922454,
1.5771028523744683,
12.00171450486999
],
[
2.7811484339668504,
1.5881957658161188,
11.96643352108983
],
[
1.3830955127283289,
3.9590057958699125,
12.023531677503957
],
[
4.161929644197669,
4.0110565625920085,
11.971147589982928
],
[
-0.0041464172292677275,
0.046459647480565705,
14.123007952629955
],
[
2.770138508829763,
0.010214203269511526,
14.139829620133009
],
[
1.3749052142943892,
2.30127318207628,
14.121877172414331
],
[
4.157869898119935,
2.4429774232919113,
14.101426327550715
],
[
1.4039842711181925,
0.7695414932649872,
15.458305365538594
]
] |
[
true,
true,
true
] |
IrOPd3Pt2Rh4Ru6
|
IrOPd3Pt2Rh4Ru6
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.17647058823529413,
0.11764705882352941,
0.23529411764705882,
0.35294117647058826
] |
[
46,
46,
46,
44,
78,
77,
78,
45,
44,
45,
45,
44,
44,
44,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_81"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4177/MD_4726749734388768076044177.json
| null |
{"id": "MD_4726749734388768076044177", "hash": "4726749734388768076044177920934404024760505367440555075503989849044592567867895233546518710960748490742139820322847656221202240891026229099713245193695635"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1058666335638360404426399
|
10586663356383604044263990373966921343810871071282183979240664483097806906064170496684672997620645854376697771354490905122861716643396485435459322585623176
| 2025-04-16T18:09:08
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -114.667007
|
[] |
[] | null | null | null | null | 6.63774
| null | null | null | null |
CO_4934686004018074263458873
|
4934686004018074263458873392027889776320865432232229627059648944620098926858803425039744192369343629832624724179143529014076356955097489103887053420131565
|
8830353010901092856717474040438109588290590762174034738287140643556624094935157610227302812955344778517424836567678131749165702025480283145094010083556107
|
[
[
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
],
[
-0.036884714381463624,
1.6302164864327024,
11.920661764060885
],
[
2.7607896848390037,
1.5813532640722257,
11.947865782796338
],
[
1.3655597655472829,
3.955589361765955,
11.966167834132488
],
[
4.182663973374256,
4.008572509502589,
11.90397979608257
],
[
-0.11705071311879399,
0.014621296542592572,
14.293309125752254
],
[
2.685492043301731,
-0.06428144254087567,
14.180943308107741
],
[
1.3631953453294163,
2.384617744675929,
14.191321790008192
],
[
4.097398630178018,
2.470296051095385,
14.119231300707147
],
[
1.6335259560828288,
0.7913821826825597,
15.479578329405589
]
] |
[
true,
true,
true
] |
Ir3OPd2PtRh4Ru6
|
Ir3OPd2PtRh4Ru6
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.35294117647058826
] |
[
44,
45,
77,
45,
46,
44,
44,
44,
44,
78,
77,
77,
46,
44,
45,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_657"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0455/MD_5727238754562466862210455.json
| null |
{"id": "MD_5727238754562466862210455", "hash": "572723875456246686221045542981615287719782511117450074182422473135478911699274321364546033483490167457771853341823595232189312887032104258506525887210826"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1019524368149298174267258
|
10195243681492981742672587453481013846970492701180340522642631941533096605269124910535745779516100181072590953251440967071276078607193371234846703037907005
| 2025-04-16T21:22:14
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -111.260676
|
[] |
[] | null | null | null | null | 7.823947
| null | null | null | null |
CO_4343776635391399792509806
|
4343776635391399792509806939953353997878286166119863514421328919692173998819923160527033904659056500415641168410704890314770974789779519291399993478331284
|
10350237845867402783038082858935418780513575266753793623042616527309357141170508417547915541678965620665026474492234784937079324015881178712131331889276251
|
[
[
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
],
[
-0.024377901506044193,
1.6037359109836924,
11.948523468288306
],
[
2.731364275066413,
1.611616380063631,
11.957399199681248
],
[
1.4226593038759519,
3.961802774708088,
12.003037761027745
],
[
4.109482030274788,
4.024643915396277,
11.972939838833733
],
[
-0.01247231875211802,
-0.009864724950175407,
14.213088124933469
],
[
2.6671270543105963,
0.011327809977236663,
14.140620357127986
],
[
1.4474977532251818,
2.3701357811452306,
14.127355577193173
],
[
4.13993002120744,
2.4320528555156615,
14.234153578721314
],
[
1.4361070953332504,
0.8424739759425763,
15.49032351218975
]
] |
[
true,
true,
true
] |
IrOPd2Pt2Rh4Ru7
|
IrOPd2Pt2Rh4Ru7
|
A7B4C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.23529411764705882,
0.4117647058823529
] |
[
44,
78,
44,
44,
46,
45,
45,
44,
78,
44,
44,
45,
45,
44,
77,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_388"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4711/MD_1213370549242542314754711.json
| null |
{"id": "MD_1213370549242542314754711", "hash": "12133705492425423147547115389417753369863715566401053381691053418435225792985517244665559504307366268693403399259828207818627935862092481758761541905430174"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4634599212751112929147800
|
4634599212751112929147800205876746576909072976476245497682979074915476340085143060784087835147252362484843402543430474202870775897123325951433063116471958
| 2025-04-17T17:56:16
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -113.792945
|
[] |
[] | null | null | null | null | 9.721614
| null | null | null | null |
CO_4609151945608732571328307
|
4609151945608732571328307166911888360215477302554332292817456658487978785230865323027362215093751040523686494071877749148908666337294409610622813996500584
|
12295471373984616514279429568199390958718050044948306154489438475554968346634321610301566363396151668917550789467390139118353902347876938569062207587217356
|
[
[
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
],
[
0.014400658455251838,
1.5680401474747798,
11.96719683970689
],
[
2.7710652820640638,
1.6179554033079742,
11.924285533336326
],
[
1.4056281502172543,
4.018170691463944,
11.960506433037432
],
[
4.116875927487983,
4.007352131019311,
11.976753959057923
],
[
0.002036116319018357,
0.09110506850836857,
14.138048547478885
],
[
2.850361855375799,
0.03669394565599596,
14.1738324683139
],
[
1.4068461148347635,
2.432948002635382,
14.226392852554829
],
[
4.196370949531743,
2.505694531634108,
14.213272433424763
],
[
1.2372855475495992,
0.5666999764236568,
15.469359493640438
]
] |
[
true,
true,
true
] |
Ir3OPd2Pt2Rh3Ru6
|
Ir3OPd2Pt2Rh3Ru6
|
A6B3C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.17647058823529413,
0.35294117647058826
] |
[
44,
45,
44,
77,
77,
78,
78,
44,
77,
45,
44,
44,
44,
45,
46,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_425"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9615/MD_1044012647537865659489615.json
| null |
{"id": "MD_1044012647537865659489615", "hash": "104401264753786565948961575076548758666569983094582470798505966272830322275569555308226415136137824686470862383676285418073632173357251781451351528881621"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4655442262052355150611023
|
4655442262052355150611023636790067616292017393782417171776553709394611843890769595531388333359562532324522564915382752714823091557168334796188617701374859
| 2025-04-16T16:26:57
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -90.678084
|
[] |
[] | null | null | null | null | 7.705235
| null | null | null | null |
CO_4258343404158779210506268
|
4258343404158779210506268534232198564746547258679575040277966278751502397576814759793520407414312713571968772665285311305196307323737086194757582224813424
|
1798133459455026209101372295448546369416847768377333437977406551442697030008136678858258055980281454372354591917710465672075492884016655344291491090686265
|
[
[
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
],
[
-0.0134551295334421,
1.5744616238896454,
12.01361219130763
],
[
2.746365614953799,
1.5604264435414028,
11.992205187500957
],
[
1.393479945908211,
3.9672224694095477,
12.041964990219254
],
[
4.126887792070267,
3.9941917825768067,
12.045081277168537
],
[
-0.07481448339957364,
0.02460220571881531,
14.342444272726786
],
[
2.7775154090138097,
0.0456433359397845,
14.230982423987289
],
[
1.4183290441174001,
2.3725519890320514,
14.249207972178416
],
[
4.130678931176115,
2.4727141599812157,
14.33613899386251
],
[
1.4513245252426021,
0.7376945359211181,
15.516334931867343
]
] |
[
true,
true,
true
] |
Ir2OPd5Pt3Rh5Ru
|
Ir2OPd5Pt3Rh5Ru
|
A5B5C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.29411764705882354,
0.17647058823529413,
0.29411764705882354,
0.058823529411764705
] |
[
45,
46,
77,
45,
45,
78,
46,
78,
78,
44,
46,
46,
45,
77,
45,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_616"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0348/MD_1058547246046863698190348.json
| null |
{"id": "MD_1058547246046863698190348", "hash": "10585472460468636981903488003533042580073928888225725364286840092817285341551250183062479770241104452144974583907336917959375779330670744924047399510453057"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1020242590106814321295091
|
10202425901068143212950912589686164362285911601599159558159567417741826522465756160727207665597610996174196069988372824019729502707987097727532380783093237
| 2025-04-16T21:22:14
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -104.800281
|
[] |
[] | null | null | null | null | 12.337033
| null | null | null | null |
CO_1275982746017655553690714
|
12759827460176555536907144029197400295460981852029078818885368732968991484013405292570167851299243386936029624468699308632128710264905799681544528441366270
|
1024201074486059992765684262718315883681716649679788401524508794146776617199358905726157631393293423448659462260882896855339219207456151718625784000685953
|
[
[
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
],
[
-0.008138069513445177,
1.5863909805671912,
11.986813915375988
],
[
2.768023885255045,
1.6282741258299516,
11.996366237535755
],
[
1.3624565979529113,
3.9726611806717043,
11.981004676687796
],
[
4.081041566451182,
3.9740453722545035,
12.028392910516478
],
[
0.016788785814214585,
-0.11204622961295707,
14.257274210150749
],
[
2.8074036535472815,
-0.05356968909949286,
14.258313713803108
],
[
1.449232424423493,
2.336287363623784,
14.200574245935192
],
[
4.1695989022108915,
2.427900213224834,
14.15588395292797
],
[
1.2516278348161787,
0.9856186210793046,
15.510609740680692
]
] |
[
true,
true,
true
] |
IrOPd2Pt2Rh7Ru4
|
IrOPd2Pt2Rh7Ru4
|
A7B4C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.4117647058823529,
0.23529411764705882
] |
[
45,
45,
44,
44,
78,
46,
45,
45,
46,
77,
45,
44,
45,
78,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_552"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6566/MD_9561297938023300770216566.json
| null |
{"id": "MD_9561297938023300770216566", "hash": "9561297938023300770216566164583838720804563804704356080277028513624130554483748946664938649888440157954425931292852786175216666947777700658267690125894284"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1062087649505283563714967
|
10620876495052835637149677517378458014370993243957887073488670699227854456015689019165476424379253364601085152900810777991121810154398949651525555452329050
| 2025-04-16T21:44:51
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.76561
|
[] |
[] | null | null | null | null | 11.085156
| null | null | null | null |
CO_9986629206598444836278889
|
9986629206598444836278889584666077517945120560552436581117831268750547392869743380900553505618856620393857640546100440001321467557165474658238086184734582
|
13211877091538274260688104088516471791121461074031933515324820190543036926587195503558641246975138685593106406446130917593683235404674006780247595438800406
|
[
[
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
],
[
0.004086166241828844,
1.5827260546308801,
11.936987082693475
],
[
2.703574829428535,
1.6256864089262186,
11.915860983717192
],
[
1.4214738785175596,
3.9917279159969463,
11.907704243900783
],
[
4.155164291795641,
3.984834448095999,
12.01515086032536
],
[
0.11149074049061826,
-0.1211005316837631,
14.206309193903207
],
[
2.8605295387529486,
-0.07092340006201281,
14.268603265494693
],
[
1.3820828667812672,
2.290390027153107,
14.190939427095406
],
[
4.192607798800805,
2.3448028144631117,
14.298094405663903
],
[
1.283399563120718,
0.8515358532270442,
15.508415627070276
]
] |
[
true,
true,
true
] |
Ir4OPd4Pt2Rh4Ru2
|
Ir4OPd4Pt2Rh4Ru2
|
A4B4C4D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.23529411764705882,
0.11764705882352941,
0.23529411764705882,
0.11764705882352941
] |
[
45,
45,
46,
46,
44,
45,
45,
77,
78,
77,
77,
46,
77,
78,
44,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_595"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3149/MD_1020989235323535251603149.json
| null |
{"id": "MD_1020989235323535251603149", "hash": "1020989235323535251603149923506604616365852941671718884114878480678436553953464523352818944974005680656039865856239874552484275385598431702356253133186895"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1061298723049555782208537
|
10612987230495557822085377514810808622677056345585222299576436918195259932911766478352136470107064079854125258034657691412661641762989612872832251165065392
| 2025-04-16T21:43:25
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -109.652223
|
[] |
[] | null | null | null | null | 14.979194
| null | null | null | null |
CO_1037184574942227910922894
|
10371845749422279109228946439467615215549237835597897900484407518262038527660085500227631611886890516277642442933707258104875090576271139340849301514151623
|
7860413108872185863702039933332596454732650690648157530014611769114806323852221359561639866765963011397431990985584037804397790672826502009580724706336861
|
[
[
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
],
[
-0.011740770147976705,
1.5843126876105833,
11.937728135540432
],
[
2.81087304692984,
1.5786338656325862,
11.984412326407362
],
[
1.397610286122554,
3.9945889114006166,
11.983607414453838
],
[
4.180393810105357,
3.9833749610930735,
12.000291527164533
],
[
-0.07851543139830938,
-0.012529118521240291,
14.216963072938045
],
[
2.861038046392277,
-0.0006212123419938871,
14.279930367696869
],
[
1.4201646703041602,
2.428811844964793,
14.29624037841474
],
[
4.203981177625405,
2.4928870291013805,
14.117032340431104
],
[
1.2648224305734506,
0.7006883702829078,
15.475014633635993
]
] |
[
true,
true,
true
] |
Ir3OPdPt4Rh5Ru3
|
Ir3OPdPt4Rh5Ru3
|
A5B4C3D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.058823529411764705,
0.23529411764705882,
0.29411764705882354,
0.17647058823529413
] |
[
44,
46,
78,
77,
44,
45,
77,
78,
45,
45,
78,
45,
77,
45,
78,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_36"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9642/MD_1245512986409617207109642.json
| null |
{"id": "MD_1245512986409617207109642", "hash": "12455129864096172071096426608591983725396413889742950441469265907919369087814012394291341697957575418664071133865094599307851487781978187777041455800858582"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1020096970669730420092963
|
10200969706697304200929631112303805949821890275990657624983409091547367871887244500262351831647539559395387294098016270826301676464453281064811904559335849
| 2025-04-16T18:46:47
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -105.847347
|
[] |
[] | null | null | null | null | 11.064211
| null | null | null | null |
CO_6349169084475496464737535
|
6349169084475496464737535183847916552972698932656832272500442429456207879157741927978011679634987002148218511259240436069758257822547386433211751447092268
|
6303647611003988982250665277797869236909871942395697430528933527708140939127225024456313001731793375883289576886192290487811286289146866817810495574934981
|
[
[
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
],
[
0.02251189916255326,
1.5960565631454438,
12.007200114852113
],
[
2.7416049861173013,
1.590760128940502,
11.955822172452846
],
[
1.4438094790353118,
4.009473001312752,
11.952373270584197
],
[
4.155786781244553,
4.01430752295323,
11.987302254374269
],
[
-0.07992835194106379,
0.009990378369626868,
14.260795745713637
],
[
2.7671766599205787,
0.0009919449397914658,
14.192681480281452
],
[
1.3447777579275269,
2.4390406937541713,
14.351113830785117
],
[
4.082437109127076,
2.5045978931974857,
14.19037429854547
],
[
1.4782681669842523,
0.6089603748714516,
15.498348169867278
]
] |
[
true,
true,
true
] |
Ir5OPd3Pt3Rh3Ru2
|
Ir5OPd3Pt3Rh3Ru2
|
A5B3C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.17647058823529413,
0.17647058823529413,
0.17647058823529413,
0.11764705882352941
] |
[
46,
44,
77,
78,
77,
77,
78,
77,
78,
45,
44,
46,
45,
77,
46,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_843"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9630/MD_7653161241665394784459630.json
| null |
{"id": "MD_7653161241665394784459630", "hash": "7653161241665394784459630564556756504202521129642896028533028785154879596456924802343978615344515431705507263617833410803362849688609351064831770058122730"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1021081203562007643486711
|
102108120356200764348671149933741146653775570653612884657037748539169202650270081403565960374712085789266392019021447918037481567588380573296810213985054
| 2025-04-16T20:58:52
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -108.411277
|
[] |
[] | null | null | null | null | 12.018126
| null | null | null | null |
CO_5745889230136678144909520
|
5745889230136678144909520159348680479550355437544925810413837629601262307898587341180264880692857404531245240593377729532658296754001570614384022677117085
|
4490858376595180355154071243001898522047947037207237258013919533088538978792619269127052608728454831769792186296177256885899662195393141906267724218637916
|
[
[
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
],
[
-0.03726911134505583,
1.6393333465302804,
12.006544503634025
],
[
2.7618871913812972,
1.603497219521185,
12.012596680979877
],
[
1.36025896110432,
3.981474446373214,
12.075133839639578
],
[
4.150907529052309,
4.045631097952525,
12.073395537082954
],
[
-0.10778310350212653,
-0.03145177230700151,
14.458880506619273
],
[
2.795650735183843,
-0.02343914460532086,
14.326004644741092
],
[
1.3594748179938974,
2.3327271846608575,
14.290894704506131
],
[
4.073945048623676,
2.4255443464003843,
14.162553674124448
],
[
1.4876328595762842,
0.7131749478614728,
15.624597198463125
]
] |
[
true,
true,
true
] |
Ir4OPdPt5Rh4Ru2
|
Ir4OPdPt5Rh4Ru2
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.058823529411764705,
0.29411764705882354,
0.23529411764705882,
0.11764705882352941
] |
[
77,
45,
78,
44,
46,
77,
45,
78,
77,
45,
78,
78,
78,
77,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_102"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9002/MD_5206728118556301102469002.json
| null |
{"id": "MD_5206728118556301102469002", "hash": "5206728118556301102469002664367243809743767016069260826006090464006165686541762472172103167517840097557034991526388448772651725911472686646565366412208388"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1062648685523338047647344
|
10626486855233380476473447100365120252586952118708660530716262305480771828263292419325076638294196722171001993261436629164094134759661609309023454976145386
| 2025-04-17T18:06:06
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -105.183287
|
[] |
[] | null | null | null | null | 4.389162
| null | null | null | null |
CO_1338498776344038511989818
|
13384987763440385119898180145806430600450045044425787699583921495501270313397160961567989583502671992672034595811279291459585408596571670886708337197392611
|
767343189765410783029754360680516445227313224188672265718910283293074428162150977877389194573434337967489564662945365361009342158807740695097092388903708
|
[
[
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
],
[
0.017362008719393477,
1.6092660775725642,
12.074837187709774
],
[
2.782929433349482,
1.6192867962579593,
12.085163686724588
],
[
1.4023695683731667,
3.9891683571832433,
12.080638344136423
],
[
4.160416482211832,
4.011572837205181,
12.069940977755612
],
[
-0.07160381616293435,
-0.02161504628561664,
14.392911477491515
],
[
2.836001465282508,
-0.01976824259428683,
14.456131206135757
],
[
1.4012329861282422,
2.367316062762642,
14.416053095969977
],
[
4.199018452817611,
2.5135001110668336,
14.225254791500687
],
[
1.2730979261341495,
0.6853036926560457,
15.635874798297598
]
] |
[
true,
true,
true
] |
Ir4OPd2Pt4Rh4Ru2
|
Ir4OPd2Pt4Rh4Ru2
|
A4B4C4D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.23529411764705882,
0.11764705882352941
] |
[
77,
44,
77,
45,
46,
78,
45,
77,
78,
78,
46,
78,
77,
45,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_228"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5926/MD_1289036950640997719845926.json
| null |
{"id": "MD_1289036950640997719845926", "hash": "12890369506409977198459260220190595304220429394917780046592339221410600987536546751564697636059569861235791986389081960505136263990625582393629341549747155"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1063297716600407386290057
|
10632977166004073862900577009139332881798942392167180610008178616924970350041157845044274542866864990918398794881498108508165831540684252925543449609241444
| 2025-04-16T20:15:40
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -113.004548
|
[] |
[] | null | null | null | null | 13.829098
| null | null | null | null |
CO_9565758439545488583260191
|
9565758439545488583260191810453465328110647356549346741510045043805034121880546323556692605685034696982007813330591634716337539488221883879355108634133439
|
8931564478581542224436685657202328463318944737197810441188291266850554629646667677161372177198141657329198176341151222126387195699416532699093917330730125
|
[
[
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
],
[
0.04885379078277469,
1.5581942684341938,
11.930222341311133
],
[
2.7140667849010516,
1.6116918272061789,
11.875814117169867
],
[
1.3626154182646415,
4.00092501256758,
11.897771936166528
],
[
4.1282419210925525,
4.0049205296478805,
11.961632353534045
],
[
0.03708310374408249,
0.07363351929633905,
14.161561735194592
],
[
2.87846373301567,
0.03757146193953249,
14.252824208892795
],
[
1.4496191880899392,
2.4315847200511684,
14.198867380376921
],
[
4.23888296024064,
2.479820740099733,
14.186959234143586
],
[
1.224864113649396,
0.5705272504780708,
15.508572940660358
]
] |
[
true,
true,
true
] |
Ir5OPd2Pt4RhRu4
|
Ir5OPd2Pt4RhRu4
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.058823529411764705,
0.23529411764705882
] |
[
78,
77,
77,
77,
44,
78,
45,
77,
77,
44,
44,
46,
44,
78,
46,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_600"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3694/MD_1324754672239576517403694.json
| null |
{"id": "MD_1324754672239576517403694", "hash": "1324754672239576517403694761180324064086002056744277591394444229812265801510458025355069012894831768105270394498298204157055920494371213613117402771367577"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4714865941080187086178490
|
4714865941080187086178490971085418738274528423757151825219037837757356179643722110107123893802368033417213312840999680642947940749168656428216435882092322
| 2025-04-16T21:13:01
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -98.534637
|
[] |
[] | null | null | null | null | 16.04473
| null | null | null | null |
CO_1322489207916823732722138
|
13224892079168237327221385811949457986011454504597334131439206706468523744743018230678484135445281464182447299463617229068067560574069502794665558999901956
|
5985542382445687923375068291812220590736738096120182292387884956582066850541037126751248744948612936019013489712889955003466754782879116501359727581255232
|
[
[
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
],
[
-0.017367608378124306,
1.5936587746437285,
12.003945136089943
],
[
2.8390039886023164,
1.5932547224440743,
12.000323279951544
],
[
1.3913747740972826,
3.971753668984279,
12.04038371600136
],
[
4.134411137504441,
4.0090703721385745,
12.03321790739115
],
[
-0.03943396627013354,
-0.06864504569492481,
14.294761784417235
],
[
2.837523458191105,
-0.06341020172882784,
14.337178284163251
],
[
1.389123346160943,
2.377912179298462,
14.29289659177045
],
[
4.158929508845365,
2.4569688197289548,
14.119965321988428
],
[
1.359710535338734,
0.8810089354062707,
15.542807525885145
]
] |
[
true,
true,
true
] |
Ir2OPd4Pt4Rh2Ru4
|
Ir2OPd4Pt4Rh2Ru4
|
A4B4C4D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.23529411764705882,
0.11764705882352941,
0.23529411764705882
] |
[
46,
44,
77,
78,
46,
44,
78,
46,
78,
45,
46,
44,
45,
78,
77,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_394"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2800/MD_7488961772116541574752800.json
| null |
{"id": "MD_7488961772116541574752800", "hash": "748896177211654157475280023070239418038203872278221587104037973493666824052199415784240543793798483544640716283380009552502353112109307463105028465951686"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4723390325919506414641158
|
4723390325919506414641158633448037569651337095419726024913832720026162630675707889913368708335622050713693954305218359157635582278263252685702870766433428
| 2025-04-16T16:08:59
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -114.865357
|
[] |
[] | null | null | null | null | -4.656964
| null | null | null | null |
CO_8098135152150472681350871
|
8098135152150472681350871528180490378033605409627528794918504102999837694104027600068566510448171169422533623658205569516306816298809137801440931716884483
|
865865137723534246327608158613875940099809539289334058579180008215332604016579919927173983139970818096563560585125400446574873159932793500714271877030427
|
[
[
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
],
[
0.00781318939403678,
1.602523145365609,
12.031818688178706
],
[
2.77427508424484,
1.6325428151631776,
12.009638251038435
],
[
1.4144563177416702,
4.026386811716301,
12.010016440138761
],
[
4.147594192629291,
4.025586927402868,
12.017506636189376
],
[
0.08205685117574343,
-0.11798052218038102,
14.222350066160685
],
[
2.7125123366007386,
-0.11573024159320075,
14.190473715339174
],
[
1.3710691330192513,
2.402336634700943,
14.279887202481671
],
[
4.158428873691317,
2.58723506786107,
14.227284578715786
],
[
1.414123622845451,
0.7896203546089636,
15.463370953755561
]
] |
[
true,
true,
true
] |
Ir5OPd3Rh2Ru6
|
Ir5OPd3Rh2Ru6
|
A6B5C3D2E
|
[
"Ir",
"O",
"Pd",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.17647058823529413,
0.11764705882352941,
0.35294117647058826
] |
[
77,
45,
44,
77,
44,
77,
46,
77,
46,
46,
77,
45,
44,
44,
44,
44,
8
] | 17
| 5
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_533"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2697/MD_1231985904112977293402697.json
| null |
{"id": "MD_1231985904112977293402697", "hash": "12319859041129772934026975903139730723489634805508276949245048228083875042280949379180490360386457712865215859286721373249743987244317998644717818851719446"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4693753102623939639792574
|
4693753102623939639792574622509763902797496281611475312072979196166195083622763324844762194325713279403794889246192517892969744585653055215267111996814900
| 2025-04-16T18:10:42
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -110.18997
|
[] |
[] | null | null | null | null | 19.682211
| null | null | null | null |
CO_7698716501333427975825943
|
7698716501333427975825943921278594486406561270520775703928783946311313631878560367543632573118089001883394463576899433424828863512344777998941526453631739
|
9395348292967935874985463158876428779482196378624597774407339731378679292683698667488283233014491321184779174872975703565749188071388346311582413012039038
|
[
[
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
],
[
0.005486203017889118,
1.5709278052721478,
11.937193911776099
],
[
2.7852909882747428,
1.6133815610676971,
11.940029301271464
],
[
1.4126002655461918,
3.929488177716083,
11.927512058104657
],
[
4.120807583940593,
3.9680948229684545,
11.925311200769452
],
[
-0.06653289481687093,
-0.0615332964556469,
14.277496535605039
],
[
2.7716262393778566,
-0.020067598689420606,
14.211128436044902
],
[
1.4349061660525575,
2.3698347715116728,
14.158958260766564
],
[
4.114270309818274,
2.4351583810892046,
14.084294177357185
],
[
1.3884373279236641,
0.9092337635474336,
15.497163550012209
]
] |
[
true,
true,
true
] |
Ir4OPd2Pt2Rh5Ru3
|
Ir4OPd2Pt2Rh5Ru3
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.29411764705882354,
0.17647058823529413
] |
[
46,
45,
45,
45,
78,
45,
44,
44,
46,
44,
77,
77,
78,
45,
77,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_474"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8389/MD_8640230285355471247668389.json
| null |
{"id": "MD_8640230285355471247668389", "hash": "8640230285355471247668389912293183928660322089986475701741761082887479920989945622858863434300117927576806412155250807786803199501589253660716500228026001"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4694021714754818621185129
|
4694021714754818621185129322613424441263048041494990087212827700336303260580984476044026235306848990636718284645024740447948500823784704088536396639036953
| 2025-04-16T18:09:42
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -111.847296
|
[] |
[] | null | null | null | null | 22.525816
| null | null | null | null |
CO_1401945735829886312046505
|
1401945735829886312046505317190713785700558249556934262986886276500067403982988468694988920416241803511265161013604032096548072613535694513880926111389420
|
3010777643163047510531038196270635721502789791639992141350203063073023991113810974458559330732392487291954053185232006444850888295422440930200011358767476
|
[
[
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
],
[
-0.013010550861380255,
1.5476531512777127,
11.90629785299556
],
[
2.810261419639884,
1.5643029617547763,
11.89174754983379
],
[
1.411392729544904,
3.9522740415213837,
12.046186889701723
],
[
4.149531329571613,
4.027231792341474,
12.030266924519337
],
[
0.02244083756819927,
0.04940484547401942,
14.214003685230175
],
[
2.8502438745117677,
0.015182128848233627,
14.360089330314585
],
[
1.4069860102483032,
2.3979440255760895,
14.287766962993398
],
[
4.2057462592799695,
2.4342065545796756,
14.231812210955276
],
[
1.2075260323366745,
0.7581782177101697,
15.628808955104565
]
] |
[
true,
true,
true
] |
Ir6OPd2Pt4RhRu3
|
Ir6OPd2Pt4RhRu3
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.35294117647058826,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.058823529411764705,
0.17647058823529413
] |
[
77,
45,
44,
77,
77,
44,
78,
46,
77,
44,
78,
77,
77,
46,
78,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_935"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4476/MD_4775647534598546439904476.json
| null |
{"id": "MD_4775647534598546439904476", "hash": "4775647534598546439904476190164348289672525528379708704091866225040464120685023741162529916763887901772988442925119989152085974435125141919200603289022952"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1062832371727972032217503
|
10628323717279720322175036725235850104131352083021915469029231945713002635478150704746852539332003569003584219311880210770584845478050284712431971318735175
| 2025-04-16T21:43:16
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -98.064746
|
[] |
[] | null | null | null | null | 23.723335
| null | null | null | null |
CO_1296483796517019673365290
|
12964837965170196733652909866284752707883188707116711794923753143292863022243735560897856268737504215956833718983850300030306522041318133409972682404024711
|
8392279499604618237412702518697477459627025902552415180324297901446567348409978830021573118056368130399686853770669353680420863246288555981334533185965914
|
[
[
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
],
[
0.037067451011203276,
1.6015706313411013,
12.048758245933724
],
[
2.7484049163949824,
1.6086142723377241,
12.0099437924699
],
[
1.3676974718223203,
3.955162034514929,
11.986025032773432
],
[
4.149467969957517,
4.012188717832406,
12.022047611476498
],
[
-0.018769006689777618,
-0.10184728593215085,
14.42247995889073
],
[
2.784286134876533,
-0.11164957518790761,
14.383295529981455
],
[
1.345122363576784,
2.2732945229695702,
14.228543784661964
],
[
4.170058997407749,
2.3552487194664105,
14.158325278226046
],
[
1.4526351852968884,
1.0757652545671494,
15.687414302334552
]
] |
[
true,
true,
true
] |
Ir4OPd4Pt5RhRu2
|
Ir4OPd4Pt5RhRu2
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.23529411764705882,
0.29411764705882354,
0.058823529411764705,
0.11764705882352941
] |
[
46,
46,
77,
45,
78,
78,
78,
44,
77,
78,
44,
78,
46,
46,
77,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_895"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3598/MD_2874122905473343653843598.json
| null |
{"id": "MD_2874122905473343653843598", "hash": "2874122905473343653843598621439979015640084667533563517113311733622590087148508738564594676038596387588655283012924490890635213126597577386819392898093164"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4724821463555039416760726
|
4724821463555039416760726392985620035400515845877570938188871282667624134002415204840756480040889620831874049542432831676785969058101046788727670107508963
| 2025-04-16T17:03:28
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -116.82659
|
[] |
[] | null | null | null | null | 17.379937
| null | null | null | null |
CO_8630839549876165163677946
|
8630839549876165163677946149053008229094411127255280954065952113249710558896680247621994319354811475446901030418908724561580878638724879816936097062330470
|
10501690684126601090349573937350729487470704822327492235944768395660544552027132633404748990301495623533628883879088704610178241225050992059775089912131409
|
[
[
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
],
[
0.013507266551730627,
1.6191749889698235,
11.998432079844996
],
[
2.7707334484269377,
1.6467026978806711,
11.96983288629769
],
[
1.3758983260624345,
3.9623547488960016,
11.970868383509213
],
[
4.142587087982317,
4.004943531403053,
11.995161413250786
],
[
-0.005962770954752185,
-0.006670993881857927,
14.20268436090642
],
[
2.8470030838665785,
-0.017196217877133026,
14.286047667870278
],
[
1.394226389285491,
2.3658310972023955,
14.164530586753287
],
[
4.210979236609972,
2.4661759390063445,
14.091680021603675
],
[
1.266915218643879,
0.7116683408468122,
15.539737755914016
]
] |
[
true,
true,
true
] |
Ir6OPdPt2Rh4Ru3
|
Ir6OPdPt2Rh4Ru3
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.35294117647058826,
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.17647058823529413
] |
[
77,
44,
77,
45,
46,
78,
45,
77,
77,
77,
44,
45,
77,
78,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_538"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3886/MD_4115671624614669266353886.json
| null |
{"id": "MD_4115671624614669266353886", "hash": "4115671624614669266353886219988561115326014708783192949690080639549523409647186058291862891252729564523121758127530968513814458944273797370411907741621764"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4716173480140113095237331
|
4716173480140113095237331063524152598318949614642925955253785292766600968119089432218683403637314767102914689864676396318383738990737086750027543393448320
| 2025-04-16T21:43:25
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -104.084387
|
[] |
[] | null | null | null | null | 8.778556
| null | null | null | null |
CO_3848424482542394036813603
|
3848424482542394036813603320132577519686122428157533417014241225837980472120687213339739143417072499477975800878796252449110550791594257572705879808641131
|
1496158928966032344961642766668988690536724067145288612094867571704153877737048243177422024080519003370929138582378862200033039535516040461507170551095547
|
[
[
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
],
[
-0.005462445544021774,
1.6069804794653482,
11.98426737430902
],
[
2.757333685199981,
1.5975045398177659,
11.959717165394258
],
[
1.3839286438148652,
3.987734811831984,
12.021517755468663
],
[
4.130651349712385,
4.022329235687218,
12.012640602243426
],
[
-0.07194197749433486,
-0.03553848176149354,
14.357863964776534
],
[
2.8085825033758125,
-0.04606544212313949,
14.310431007795069
],
[
1.393688859360562,
2.3627689925395337,
14.241962177665277
],
[
4.109680010153392,
2.4432510911333036,
14.172866171212132
],
[
1.452498382687589,
0.8161463047369891,
15.51694737943125
]
] |
[
true,
true,
true
] |
Ir5OPd3Pt2Rh5Ru
|
Ir5OPd3Pt2Rh5Ru
|
A5B5C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.17647058823529413,
0.11764705882352941,
0.29411764705882354,
0.058823529411764705
] |
[
78,
44,
46,
77,
77,
45,
45,
45,
78,
45,
46,
46,
45,
77,
77,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_193"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9913/MD_6032516967393248072769913.json
| null |
{"id": "MD_6032516967393248072769913", "hash": "6032516967393248072769913972067345062077483591940918681768300374022427555446124193063602009687385524844832448974152006294930805033781883118432205059880597"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4737368144088245886505938
|
4737368144088245886505938241105936429838911475506561927967564730839267519286806140025749473769679572010940386107141330052622902297098992969481673686002856
| 2025-04-16T16:29:44
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -105.096172
|
[] |
[] | null | null | null | null | 23.445921
| null | null | null | null |
CO_3013834684649304202662497
|
3013834684649304202662497985888825977823124652159685426502345607364732853670731167123570947629202840030181910000543926832857002376207156234337945224916830
|
4310188072111786525755110341618598213613411190544603124996619158373301588849863216677492210982785276828108956499027304781347013377087936885351852650307041
|
[
[
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
],
[
0.0216857603433482,
1.5763881002913984,
11.925277791489538
],
[
2.7773127130027815,
1.6444619037210582,
11.895241499348286
],
[
1.4392822996532961,
3.9807694796896724,
11.993705199903975
],
[
4.143270858158206,
4.033000131480226,
11.977318336497168
],
[
0.028285404739772705,
-0.07854242748135484,
14.293293282271769
],
[
2.8227013875211524,
-0.06594803376769251,
14.359218785401241
],
[
1.4003763374856777,
2.2973823135908598,
14.184749936307252
],
[
4.175248678717963,
2.3519446508796835,
14.17751018438949
],
[
1.3728942710212861,
1.0314601001051396,
15.637446927548694
]
] |
[
true,
true,
true
] |
Ir3OPd3Pt3Rh3Ru4
|
Ir3OPd3Pt3Rh3Ru4
|
A4B3C3D3E3F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.17647058823529413,
0.17647058823529413,
0.17647058823529413,
0.23529411764705882
] |
[
44,
45,
44,
46,
45,
77,
46,
44,
77,
44,
78,
45,
78,
46,
77,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_949"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0832/MD_1162087859226066385970832.json
| null |
{"id": "MD_1162087859226066385970832", "hash": "11620878592260663859708323640917175344459052667339456638047369649198235606880568239157731207653113270959531694202605422592689590808631648226871042835201479"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1065305133171731514140498
|
10653051331717315141404980641679587101716095869600216859111498582403268292413768195923712751002650426949599821238780208616889717752064659471236560412253524
| 2025-04-16T18:47:35
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -99.210592
|
[] |
[] | null | null | null | null | 12.613636
| null | null | null | null |
CO_1522854658798916322686311
|
1522854658798916322686311929202446732415058639714133915007969309975854122083138805143734834423845401596946063889087430875652816153954971339091299111784265
|
12453298651911365512650655805802526466166332820888708196658503947556619462210613894978764822437447554882934122844491657191216485230178094459506910989825648
|
[
[
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
],
[
-0.018946287899076267,
1.572631688293366,
12.011252639923638
],
[
2.7285303917135177,
1.6478635533104375,
11.936955426819713
],
[
1.3551557310735693,
3.9944221594301714,
12.037782687620568
],
[
4.063923983255227,
3.997682583032008,
12.045111135756706
],
[
-0.09553352449553248,
-0.13861753418122208,
14.472971690897685
],
[
2.7527982720076283,
-0.11125193423706525,
14.339023653756762
],
[
1.3988629378384987,
2.25147726806164,
14.228491100425316
],
[
4.064015035995105,
2.369766131023352,
14.136482275561264
],
[
1.4708408515743354,
0.9048710928235835,
15.606357664033302
]
] |
[
true,
true,
true
] |
Ir2OPd4Pt4Rh2Ru4
|
Ir2OPd4Pt4Rh2Ru4
|
A4B4C4D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.23529411764705882,
0.11764705882352941,
0.23529411764705882
] |
[
78,
78,
45,
77,
44,
78,
46,
44,
46,
44,
46,
78,
46,
45,
77,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_491"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0000/MD_8116983408293232191530000.json
| null |
{"id": "MD_8116983408293232191530000", "hash": "8116983408293232191530000698758653059279924966723111676199528691344899017346653622119450313462801555985703876871398826751591185565683367334371387249967108"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4751534422768166755939039
|
4751534422768166755939039516116707176952937923836352991661077027590408598279563015639383571200504547024151072165636517928913401414261758564493562623667829
| 2025-04-17T18:26:41
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -100.330986
|
[] |
[] | null | null | null | null | 28.813861
| null | null | null | null |
CO_7291113996184904687621471
|
7291113996184904687621471324525828085583997408191671866348415653689635942572468552181762326161676049385736570573329425505735661025411605852415175084727171
|
11838876458533001872523069569660136147487419341812601464487839555995414005991631112359445114932987588505108094326816899272069223224330098843926903198602297
|
[
[
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
],
[
0.0025936234623604934,
1.5786340168292243,
11.992756053444506
],
[
2.76969549399522,
1.5726088173473962,
12.031231692414716
],
[
1.3747909374200136,
3.950479444408804,
12.054033224712322
],
[
4.176287787836415,
3.9953600679604717,
12.106467825994262
],
[
-0.009075466694876059,
-0.00307205803861592,
14.335821534665023
],
[
2.8191031696602527,
-0.007882750862586874,
14.399005390953542
],
[
1.3935135341426428,
2.434996053232787,
14.335609752867084
],
[
4.171937920469149,
2.4069736058491906,
14.302651977315051
],
[
1.3249723770182076,
0.8609980695677546,
15.664348596857161
]
] |
[
true,
true,
true
] |
Ir2OPd2Pt7Rh2Ru3
|
Ir2OPd2Pt7Rh2Ru3
|
A7B3C2D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.11764705882352941,
0.4117647058823529,
0.11764705882352941,
0.17647058823529413
] |
[
44,
44,
45,
44,
78,
78,
78,
78,
45,
46,
77,
77,
78,
46,
78,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_438"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9203/MD_4678799610299887698379203.json
| null |
{"id": "MD_4678799610299887698379203", "hash": "4678799610299887698379203885626184236492309135098343226884641273637431533340692108984663962723439443516359008671380293602062990898914318903339538038873058"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4742796814558424784963740
|
4742796814558424784963740334257186991697542786392685549602414055078289268766815340646335884951028970418600609786488979874626636052446040415299508002054734
| 2025-04-16T18:41:17
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.525649
|
[] |
[] | null | null | null | null | 24.84281
| null | null | null | null |
CO_7480510964177596166523998
|
7480510964177596166523998255561154245938727405129064086379710640784015390025632377399481199391784325490479129702632716771994178397065610246338701986096177
|
10370671823808197382795175039023698794504064290888266711028799856031049932741944902176338097427541050520185289152848760202352090413663131655493477908616794
|
[
[
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
],
[
-0.03704789863974401,
1.5979921552353893,
11.922151207887921
],
[
2.800263028321875,
1.5734950938858916,
11.957246924833592
],
[
1.4095076565327742,
3.976827879750874,
12.036521319292918
],
[
4.218425697165307,
4.01089684946675,
11.939987189507553
],
[
-0.04468589510743018,
0.04053817182281864,
14.216364901262782
],
[
2.8587488058141832,
0.018833611101980185,
14.3965575316767
],
[
1.4006901208967568,
2.403543882413104,
14.29272718299726
],
[
4.1881314631411675,
2.481482260048677,
14.141554677327262
],
[
1.2436443710415468,
0.7065797662757977,
15.524851544573972
]
] |
[
true,
true,
true
] |
Ir4OPd3Pt3Rh5Ru
|
Ir4OPd3Pt3Rh5Ru
|
A5B4C3D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.17647058823529413,
0.17647058823529413,
0.29411764705882354,
0.058823529411764705
] |
[
77,
45,
77,
45,
78,
45,
77,
78,
77,
45,
46,
44,
45,
46,
46,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_517"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7730/MD_2878121238926354481357730.json
| null |
{"id": "MD_2878121238926354481357730", "hash": "2878121238926354481357730929678342007123188247414538464270490257437436504529456816935512338378539395248683805450779839943592312796051588434959649633576360"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4780984924125302755982160
|
4780984924125302755982160182386453708653821557383847775339410667353472878034424589250726634112112543207511001678360875194036156729202443586897421820475291
| 2025-04-16T20:44:11
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -114.925775
|
[] |
[] | null | null | null | null | 19.735942
| null | null | null | null |
CO_7840202980690801746324401
|
7840202980690801746324401541256849504971266252314789162968198610071723106529514454360182044583868945746963804822790150232232875879546944145960799631734698
|
13026843227706850577131788647055712362193802071632999286233303191738154390630580217340372613011142842159467498561219536249215554995770358899506720840195048
|
[
[
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
],
[
0.03761746311584838,
1.6109705473505513,
11.913920710353931
],
[
2.716883947804871,
1.620033580521908,
11.910388944163355
],
[
1.4005882915413375,
3.971931866907323,
11.922043504619609
],
[
4.149280623340868,
4.007904694484122,
11.977542429326343
],
[
-0.01123462421409952,
-0.12841585876188005,
14.258466055165536
],
[
2.794502567959447,
-0.12786610140162621,
14.243683324018672
],
[
1.3897567558774582,
2.237164142074793,
14.134810162188854
],
[
4.157483524501021,
2.3165580592351525,
14.112748911259613
],
[
1.4108693235988228,
0.9226598719190394,
15.516749051236417
]
] |
[
true,
true,
true
] |
Ir6OPdPt3Rh4Ru2
|
Ir6OPdPt3Rh4Ru2
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.35294117647058826,
0.058823529411764705,
0.058823529411764705,
0.17647058823529413,
0.23529411764705882,
0.11764705882352941
] |
[
77,
78,
77,
45,
77,
77,
45,
45,
77,
44,
77,
46,
78,
78,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_93"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4525/MD_6275786556831013200884525.json
| null |
{"id": "MD_6275786556831013200884525", "hash": "6275786556831013200884525045441652711575280298910827206450837259180443079577581434142569440494940432898360657430992325358979578200275314042046552442747728"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1023896160664937002727891
|
1023896160664937002727891641985307083664798702952767232650623880379954662308746902190453129641684135270371113439601444609911566178162565084030565110480425
| 2025-04-17T17:56:16
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -93.91181
|
[] |
[] | null | null | null | null | 17.05104
| null | null | null | null |
CO_3615570335185505716269094
|
3615570335185505716269094446113365924565804039580940569490440698227559832698475166561980724420098576101321207108835770782993347780681902727588504342682300
|
7318359454414998373754582778960473006035608682726256495514563904232803898019988039357739522922605424259957427156970418669727509964903221273830510643753218
|
[
[
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
],
[
-0.04184887859820581,
1.6353604575762146,
12.031747374799446
],
[
2.7246498881779746,
1.6274063399081096,
11.985192199006763
],
[
1.3392327836592992,
4.023664735879971,
12.082590165754985
],
[
4.136899179763654,
4.052504627029293,
12.027406391504261
],
[
-0.11136640569089735,
0.006389785034870862,
14.555284408247825
],
[
2.8355636144502543,
0.006148409967939167,
14.297092776440115
],
[
1.3369213212455577,
2.3886086390335914,
14.340499358499624
],
[
4.089228711913757,
2.4512507776727053,
14.126538255378215
],
[
1.6524322314900712,
0.610327892797819,
15.650894440945573
]
] |
[
true,
true,
true
] |
Ir3OPd5Pt3Rh3Ru2
|
Ir3OPd5Pt3Rh3Ru2
|
A5B3C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.29411764705882354,
0.17647058823529413,
0.17647058823529413,
0.11764705882352941
] |
[
44,
77,
45,
78,
46,
78,
46,
45,
44,
45,
78,
46,
46,
77,
46,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_393"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0350/MD_7552646813799005039220350.json
| null |
{"id": "MD_7552646813799005039220350", "hash": "7552646813799005039220350282022385914869287405116397234580903827349803629123714573775322087884191984748524188176311190109570434021426483680381319253407575"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4784595678081062673552884
|
4784595678081062673552884521957818334307808958765533005321935262957455221083118916310556551738067245104132642328121222863052250076342907064185440934810102
| 2025-04-16T16:04:50
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -95.335485
|
[] |
[] | null | null | null | null | 15.674702
| null | null | null | null |
CO_1294748500039029856131587
|
12947485000390298561315876767260085579242385839009785663045472922893597503791761554123853581568085447114355592797395493032608065229267220164558933581938234
|
5471707580629208939965043024121282183876293811279950515364592269942614893404566687847019475164991733624826792629188199560804477948735725002691818391832479
|
[
[
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
],
[
-0.03871379370007037,
1.6536399743835173,
11.966776328263697
],
[
2.737759078722829,
1.5825074385516427,
11.990018556421814
],
[
1.3509663998285453,
4.0434141410417315,
12.071736254196294
],
[
4.140943816542079,
4.023801456013757,
12.056726579256992
],
[
-0.13093600908278602,
-0.005926490301022604,
14.552905318512938
],
[
2.7932579928942873,
0.06064616309028004,
14.320331241821172
],
[
1.3202611420409178,
2.37538347502828,
14.247972162145993
],
[
4.045764589239233,
2.4540135522166002,
14.177660772817353
],
[
1.641568042063524,
0.6675960934739583,
15.652606341131506
]
] |
[
true,
true,
true
] |
Ir5OPd6Pt2RhRu2
|
Ir5OPd6Pt2RhRu2
|
A6B5C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.35294117647058826,
0.11764705882352941,
0.058823529411764705,
0.11764705882352941
] |
[
77,
44,
46,
46,
77,
46,
45,
46,
77,
77,
46,
78,
46,
44,
78,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_578"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1383/MD_2517021580849130888681383.json
| null |
{"id": "MD_2517021580849130888681383", "hash": "2517021580849130888681383426063289338708066278390874186549252358164346024401998964538600573532325779792801308685383709225315155689294113415164327668399144"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1024798615111843622385494
|
10247986151118436223854948976095560407078497729680007951640454702897714004754683483037004420499045807909386175144322496756862455816047520541590808196261178
| 2025-04-16T21:29:37
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -93.580023
|
[] |
[] | null | null | null | null | 8.979344
| null | null | null | null |
CO_9401916917944752259621133
|
9401916917944752259621133001058502986899646632382651925516151790444075150362631021703101239175704686847422271151251478367106738890434587294671124862364454
|
1367260338444500066787976717626998694423401730822613227623861152569441611660887882786103851987375008114081010886428079396976510914884712844307167598053494
|
[
[
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
],
[
-0.019809214231880663,
1.6405745496514479,
12.022462094512711
],
[
2.7623147034535975,
1.6058430006747666,
11.996395686587798
],
[
1.3979856228017196,
3.989249819456657,
12.008613506774907
],
[
4.2069484003299955,
4.015861707760884,
12.022772896170325
],
[
-0.05918130856877112,
-0.06880115414797427,
14.364113155358881
],
[
2.7618062011264293,
-0.10228500861390694,
14.327080335083028
],
[
1.3326991047285477,
2.3151560930537314,
14.216207065364705
],
[
4.132864943658039,
2.421692221405142,
14.171980256341143
],
[
1.447826808080248,
0.9474482597324717,
15.524593105257534
]
] |
[
true,
true,
true
] |
Ir2OPd5PtRh6Ru2
|
Ir2OPd5PtRh6Ru2
|
A6B5C2D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.29411764705882354,
0.058823529411764705,
0.35294117647058826,
0.11764705882352941
] |
[
44,
46,
45,
77,
46,
46,
45,
45,
77,
46,
46,
45,
78,
45,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_13"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5014/MD_8854936150962702529965014.json
| null |
{"id": "MD_8854936150962702529965014", "hash": "8854936150962702529965014463256101862902869793746100493837859470347065563379611771710287889143828226642963514265034658039687486541395756066205049562814753"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4517652772496685792252252
|
4517652772496685792252252409160709280056985921321511910519118586971098254639245633994621418979205337931841931279226852088835853416013780417669068880251327
| 2025-04-16T16:29:51
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -93.019823
|
[] |
[] | null | null | null | null | 14.961759
| null | null | null | null |
CO_1143782550065194924313561
|
11437825500651949243135617300652792626925941419027254529926033046213813054072716517131575006231858729481487031069967342825283301495496177922274190576738448
|
7809471839690758071145941973911372440027093365685359507905024269567515688534438672779348366350673665004103677753191099806515587052040905965764002108367278
|
[
[
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
],
[
-0.06183620246225799,
1.6435556766495272,
11.964961666031343
],
[
2.7288811879573904,
1.5881396423931415,
11.998385944126934
],
[
1.3630924565882103,
3.9915195163485353,
12.041902716453063
],
[
4.148516741210076,
3.996526977495356,
11.998545700319038
],
[
-0.13022675769496772,
0.026719881550632787,
14.383654846804271
],
[
2.818751633221677,
0.021063394901121475,
14.29848853884156
],
[
1.3384877276821423,
2.4589571374334365,
14.35784932732363
],
[
4.0749277848554035,
2.5114251131479026,
14.139246125856511
],
[
1.548825959065262,
0.7194629511982245,
15.53629313803361
]
] |
[
true,
true,
true
] |
Ir2OPd4Pt5Rh4Ru
|
Ir2OPd4Pt5Rh4Ru
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.29411764705882354,
0.23529411764705882,
0.058823529411764705
] |
[
78,
78,
45,
46,
78,
46,
77,
45,
45,
46,
46,
45,
78,
44,
78,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_821"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3717/MD_4474567691300587808653717.json
| null |
{"id": "MD_4474567691300587808653717", "hash": "4474567691300587808653717038981310578527827669562761708944319042072500682384989465962110303044426671409668792054688881645801732459763991129163974641408780"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4501777549845189908529794
|
4501777549845189908529794479035527299624304684224246019254064382958334725199409602924899591071859139502418565609890898056834109968887866528974811962160160
| 2025-04-16T21:37:17
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -104.996745
|
[] |
[] | null | null | null | null | 16.338914
| null | null | null | null |
CO_3866411116204412735743501
|
3866411116204412735743501653502822105314042839533445792835340177909304467592812253823382300332215557933273526156608503806885526111196113576254328475099220
|
9230204808186695096469821945774687200799981384506574679993474140749158575425571493555140333040277268778006772594853513291163291635154180889210133979135198
|
[
[
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
],
[
0.010051650372614327,
1.6232126184161135,
11.934953523877052
],
[
2.7356609698031606,
1.6562714151397417,
11.912605765518249
],
[
1.3829132218973887,
3.956215071454211,
11.911942359896763
],
[
4.127252306927128,
4.017253760021179,
11.943014668356852
],
[
-0.03560784746595805,
-0.1165170914068291,
14.301242917648583
],
[
2.758071348921043,
-0.11906739570078484,
14.246258277009758
],
[
1.41329629415278,
2.25918213208462,
14.107353906963702
],
[
4.125020131303633,
2.334584028959223,
14.086157284940343
],
[
1.436277073556745,
1.0035115025296297,
15.50655075460946
]
] |
[
true,
true,
true
] |
IrOPd2Pt4Rh5Ru4
|
IrOPd2Pt4Rh5Ru4
|
A5B4C4D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.29411764705882354,
0.23529411764705882
] |
[
77,
78,
45,
46,
78,
45,
44,
44,
45,
44,
45,
78,
46,
78,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_620"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9825/MD_2296420225331028308659825.json
| null |
{"id": "MD_2296420225331028308659825", "hash": "2296420225331028308659825644212529344550275163982182887711555409393120840449835953284833030453674844154911222122921133061307158072978750424912221245619959"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4508882274038728819554700
|
4508882274038728819554700651121277564506523241556533160620618708156029179882245010903318642585823616244961505678562364820101384790500944492809037948493082
| 2025-04-16T18:28:20
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -102.290089
|
[] |
[] | null | null | null | null | 5.243356
| null | null | null | null |
CO_1021203079086968608922283
|
10212030790869686089222836326097460785508361411389894687118652210984924668404020024164715649976521511763275521732049106028217609937883605662698987189324767
|
3234571042584911968937461589961080134076596116271947427088292054331397911479172773252669437501174218192951012491539696839217675071756142460381361299977620
|
[
[
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
],
[
0.03004533645161894,
1.610493396437241,
12.037003370676524
],
[
2.7562228183138027,
1.606931313809781,
12.037059596656999
],
[
1.381385442709337,
3.9777592611902963,
12.027819840009585
],
[
4.15882641810564,
4.002245366016593,
12.0557166334625
],
[
-0.0018627614152754764,
-0.05732813293677628,
14.313872426372493
],
[
2.788249383113122,
-0.09558473040475436,
14.305835342683082
],
[
1.2950690506939,
2.334245246312754,
14.258539132451617
],
[
4.199723741683213,
2.4685826260199537,
14.167469497721688
],
[
1.4248168963332566,
0.8665777255004111,
15.512369420549222
]
] |
[
true,
true,
true
] |
IrOPd2Pt3Rh7Ru3
|
IrOPd2Pt3Rh7Ru3
|
A7B3C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.17647058823529413,
0.4117647058823529,
0.17647058823529413
] |
[
44,
77,
45,
46,
45,
78,
78,
45,
45,
46,
45,
78,
45,
45,
44,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_366"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8932/MD_6246193836925064342868932.json
| null |
{"id": "MD_6246193836925064342868932", "hash": "6246193836925064342868932531698869469302781336487106983365132947490653087753918455227595802972966035225306526956159817247494035139033073711790100390009329"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_4794634766100397357392396
|
4794634766100397357392396125882388594468155288896409916137895901579065967233406165348936962334546993356274545996593660933979356238110020280311850559089397
| 2025-04-16T15:45:08
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -116.775017
|
[] |
[] | null | null | null | null | 0.273782
| null | null | null | null |
CO_6661943882140335172759818
|
6661943882140335172759818987975645110446601555351592311990046884879663844389254788282842875076474918967249460315383329030323798236839409726994201783662369
|
11611268230681233584031157393723950830701751361250240751169776117922958039166765359741528371031136782965396388556103990857015607208947990559373521814182759
|
[
[
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
],
[
-0.01074197012564313,
1.5821105845372327,
11.98678108248754
],
[
2.711219674782375,
1.5910629533685352,
11.965749986059595
],
[
1.4101658875592349,
3.990097479918243,
11.981801801062677
],
[
4.129856186630782,
3.9774124004769384,
12.024757331187912
],
[
0.0635752591732403,
-0.014476948058439179,
14.245825614299976
],
[
2.7219467002627065,
0.01318401903875503,
14.20499699576789
],
[
1.4184546713162292,
2.3762635617879364,
14.206388731513863
],
[
4.162224559228814,
2.4378623780832616,
14.368794817937271
],
[
1.390462583583503,
0.814802707130927,
15.517488984451106
]
] |
[
true,
true,
true
] |
Ir5OPdPt3Rh3Ru4
|
Ir5OPdPt3Rh3Ru4
|
A5B4C3D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.058823529411764705,
0.17647058823529413,
0.17647058823529413,
0.23529411764705882
] |
[
45,
45,
45,
77,
44,
78,
77,
44,
78,
77,
77,
78,
44,
44,
77,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_608"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2662/MD_3299401675522137687882662.json
| null |
{"id": "MD_3299401675522137687882662", "hash": "3299401675522137687882662812583427649486846018103494514744339999243658248592808220448196635564316193971894869436686728245354841792153318125155762670490131"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1071529548890979619365561
|
10715295488909796193655618224603857428721272299836019122737249877563454463668837275598585482425346023534640701033679364572530516197328437593709716490702709
| 2025-04-16T18:47:34
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -100.829617
|
[] |
[] | null | null | null | null | 24.709099
| null | null | null | null |
CO_9201962404324035102672607
|
9201962404324035102672607319421688807487845271153415478771716503028119986529871034676074043211682324642313015187909182021750908620027831948059981298600291
|
6138230335384214570387842447180577309476104094957965063461569859057728776657724228409919163607612851911235260842186888461717106477255444790237098434185009
|
[
[
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
],
[
-0.04092294198727227,
1.5343389747461054,
11.91335176392226
],
[
2.8170740638582394,
1.594913599616144,
11.888043028554636
],
[
1.3766258861330865,
3.956705186453748,
11.987894375958225
],
[
4.14265386897878,
4.006932602564407,
11.98258967060977
],
[
0.035564255791607484,
-0.006520814598436824,
14.139943858089977
],
[
2.821148549268927,
-0.02079213122175113,
14.23040256497718
],
[
1.3991605006658756,
2.374067762944708,
14.155117526470745
],
[
4.191658638742145,
2.375606951285533,
14.086090446640421
],
[
1.2681370097580873,
0.8036053158993106,
15.518730461256245
]
] |
[
true,
true,
true
] |
OPd3Pt4Rh4Ru5
|
OPd3Pt4Rh4Ru5
|
A5B4C4D3E
|
[
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.17647058823529413,
0.23529411764705882,
0.23529411764705882,
0.29411764705882354
] |
[
46,
78,
44,
45,
78,
44,
46,
78,
44,
44,
44,
45,
45,
46,
78,
45,
8
] | 17
| 5
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_863"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2025/MD_8600608486965681871422025.json
| null |
{"id": "MD_8600608486965681871422025", "hash": "860060848696568187142202579551782860813940008454059123939771876288098961037194134486197462761370626446367939802376748448743657238549446398253521280177215"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1072898018443406982751623
|
10728980184434069827516234797568717006499496981813034980101737070884234234499487170467726735065476934843650963896241818199021889972823767153997002604367360
| 2025-04-16T18:54:22
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -112.084557
|
[] |
[] | null | null | null | null | 8.717987
| null | null | null | null |
CO_1095212586723436307389236
|
1095212586723436307389236678080721523801445086916858225673973997794958531501935188694365808203522167461726043493636407782040060458489423755651390246912710
|
7788331341717244582951531367310266781477067370892304760278566177106691981095841931128200080462880006184558505857607637683248876068721191055226660169051841
|
[
[
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
],
[
-0.016569811341338992,
1.6059926018587163,
12.006235837331547
],
[
2.7796623596681873,
1.6176429548626472,
11.968435042369817
],
[
1.3631685735443981,
3.980317117082943,
12.022078069811945
],
[
4.1465842357894065,
4.025808064434199,
11.983076521022522
],
[
-0.04790512379314195,
0.06181867332900779,
14.25110274476314
],
[
2.862244251129878,
0.034946557197968624,
14.263127564308277
],
[
1.383817058202143,
2.4269603261256982,
14.259598869836486
],
[
4.168513218384564,
2.4846603970865337,
14.170630249113024
],
[
1.379352931586131,
0.6864745008272357,
15.501632926189885
]
] |
[
true,
true,
true
] |
Ir5OPd2Pt3Rh2Ru4
|
Ir5OPd2Pt3Rh2Ru4
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.11764705882352941,
0.17647058823529413,
0.11764705882352941,
0.23529411764705882
] |
[
77,
45,
77,
44,
46,
78,
77,
44,
44,
77,
78,
46,
44,
77,
78,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_603"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/3217/MD_1166949284394880614613217.json
| null |
{"id": "MD_1166949284394880614613217", "hash": "11669492843948806146132177473899240816301735725768693683139522983618089253227008728014145153180480655188300322498501982648995433267160988382206069598025351"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1072657666857595367901407
|
10726576668575953679014072202746088602385296269548961872793203766292229322852738717186338203677166881648434718340400038490752729077770821260969478460133313
| 2025-04-16T21:30:02
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -102.80833
|
[] |
[] | null | null | null | null | 10.665159
| null | null | null | null |
CO_7117862025242924740796895
|
7117862025242924740796895829718256714516614431978207673706411558891539288081459772795799650378211733704402933677266257528675746103088739005487659276213701
|
597545163300762081849448549975547754227923735355715763904931190926594743798319744392549915552826844495736798002589304987140338964674812660062066962698729
|
[
[
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
],
[
0.0296715384344145,
1.6061572734284648,
11.984376701122725
],
[
2.763032844117757,
1.6112484702982504,
11.999268286547817
],
[
1.3440258863722712,
3.977564783147504,
12.00196630710569
],
[
4.152838868209292,
4.017766567740457,
11.98308389740826
],
[
0.04129350396652537,
0.024348128070621297,
14.230282779492779
],
[
2.932393488565233,
0.027223727618924054,
14.378316790910917
],
[
1.462996102392835,
2.446338121685525,
14.343233222765665
],
[
4.2896560131563755,
2.506435691837198,
14.202742047476391
],
[
1.2464003543427096,
0.6367250435009171,
15.54614494313917
]
] |
[
true,
true,
true
] |
IrOPd2Pt3Rh7Ru3
|
IrOPd2Pt3Rh7Ru3
|
A7B3C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.11764705882352941,
0.17647058823529413,
0.4117647058823529,
0.17647058823529413
] |
[
45,
45,
45,
44,
46,
45,
44,
45,
45,
78,
77,
78,
44,
78,
46,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_124"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2381/MD_6865204518453022052382381.json
| null |
{"id": "MD_6865204518453022052382381", "hash": "6865204518453022052382381061859323443832501467677246283825437524386314877806443975613633253518873373566020798359135600713693947897703255598394433468188971"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_5037762167455055526117923
|
5037762167455055526117923660789311965782357139483159420740304777713536442420032317822289742561069681759247154335131073192841095915941000912797364326455872
| 2025-04-16T16:56:41
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -107.107799
|
[] |
[] | null | null | null | null | 16.880383
| null | null | null | null |
CO_1235936626967343426132189
|
12359366269673434261321892966201351697936583622046519992328905209692609208686035941653055816814391459847933150185754774088552783450388972112260293905773408
|
1851823818531719829697789320964670158646716905395235815966810964139526230622223444696499180713140215078933476245241950795217149887585020105827808825466172
|
[
[
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
],
[
-0.019561509651796028,
1.578421195964547,
11.962993148687623
],
[
2.8210945960466223,
1.6147078140431663,
11.941108793650436
],
[
1.3965459104335993,
3.9746729010354844,
12.008253855614726
],
[
4.123024394568029,
4.009298609399493,
12.011554316436346
],
[
-0.06808252436444058,
-0.04850791815575142,
14.309041573351037
],
[
2.808798947073069,
-0.004546104771749755,
14.217406404963683
],
[
1.4115045382523395,
2.34701060207463,
14.205304380161724
],
[
4.136950937680923,
2.43774835479838,
14.132541975844948
],
[
1.4182946496368771,
0.8019009068744539,
15.495911650881652
]
] |
[
true,
true,
true
] |
Ir3OPdPt5Rh5Ru2
|
Ir3OPdPt5Rh5Ru2
|
A5B5C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.058823529411764705,
0.29411764705882354,
0.29411764705882354,
0.11764705882352941
] |
[
78,
77,
44,
78,
78,
45,
46,
77,
45,
77,
78,
44,
78,
45,
45,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_137"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4331/MD_8693201097441319630344331.json
| null |
{"id": "MD_8693201097441319630344331", "hash": "8693201097441319630344331024816459700324282737780332777825406703260789402534103990153218514760416710056733157136069485422217874267059729896017125534066320"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1074827416774859224182572
|
10748274167748592241825724127961839645325928524681903772018029073221592213036400569166147923400968690522541338318271070645675227950930466341896133966020218
| 2025-04-17T17:56:16
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -104.887504
|
[] |
[] | null | null | null | null | 23.733791
| null | null | null | null |
CO_4156139889244147545022664
|
4156139889244147545022664283854355883240585690141676360980382325286005831883221245609539139626403933815217992669452352768607533705633165301076133150010579
|
1085732537458166428875889871508921501150186644428301324564664541857852969686759670097713615131227656143911144784373002436900623466070168114099934303067438
|
[
[
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
],
[
-0.03000794356160492,
1.5855877815426735,
11.927802593749298
],
[
2.7623287000290535,
1.592279733929065,
11.876415204679567
],
[
1.3813690391708997,
3.9929144881720884,
11.932815408308416
],
[
4.105209670913668,
3.9920293198612598,
11.9533199840842
],
[
-0.09948807019186016,
0.00565675824182367,
14.31670826931679
],
[
2.8066459734526217,
-0.013128780256274106,
14.200766398058896
],
[
1.336995297386841,
2.4078081318367546,
14.264927553149416
],
[
4.076360983324599,
2.487108270926028,
14.079697571602312
],
[
1.509617969439764,
0.6886293122922134,
15.481741971359675
]
] |
[
true,
true,
true
] |
Ir3OPd3Pt2Rh5Ru3
|
Ir3OPd3Pt2Rh5Ru3
|
A5B3C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.17647058823529413,
0.11764705882352941,
0.29411764705882354,
0.17647058823529413
] |
[
78,
44,
46,
45,
44,
77,
78,
44,
45,
45,
45,
77,
46,
45,
46,
77,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_464"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8366/MD_1259182530725343836958366.json
| null |
{"id": "MD_1259182530725343836958366", "hash": "12591825307253438369583666569953678121497083669888356573601409697316530935195997886860340058095964548343772412716207788050539683503949716719895366231180582"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1073463483042506297415058
|
10734634830425062974150589797525847543569601919824168072502316654569654757640212676731831245723979756444121684248946673046549469183285722653134858470345402
| 2025-04-16T20:08:41
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -93.818503
|
[] |
[] | null | null | null | null | 27.019476
| null | null | null | null |
CO_3266555518560293423469268
|
3266555518560293423469268964059542741923415619183938974142738890635095523645085813079572935495709460478875856803827553815185509650812302651734668398672119
|
3070233439567974354485723155211679678314298332292942569387594004399594343885872661218920356958296334299907254749782896410657279646406624143778397881761596
|
[
[
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
],
[
-0.00182475403299806,
1.5482994565799229,
11.94016746122078
],
[
2.761371666412146,
1.5592773869288885,
11.9328183060992
],
[
1.4142770489096212,
3.927443877674449,
12.051816433536821
],
[
4.157844554267272,
3.990157780587625,
12.08687770975472
],
[
0.007916124621855362,
-0.03977225458239404,
14.311338247419322
],
[
2.80951584479997,
-0.02029885644646045,
14.376980670859474
],
[
1.4009573487846252,
2.388904218703212,
14.26504530750027
],
[
4.1681471219462525,
2.337732817095718,
14.301294862544124
],
[
1.286026377201553,
0.8543823382302845,
15.639015248562913
]
] |
[
true,
true,
true
] |
Ir2OPd4Pt6Rh2Ru2
|
Ir2OPd4Pt6Rh2Ru2
|
A6B4C2D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.35294117647058826,
0.11764705882352941,
0.11764705882352941
] |
[
78,
46,
45,
44,
78,
44,
46,
78,
45,
77,
77,
78,
78,
46,
78,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_572"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9477/MD_6511220956358765704699477.json
| null |
{"id": "MD_6511220956358765704699477", "hash": "6511220956358765704699477584834783149027986047294370774192839479058497375896937464107857999250931583029027276613442194958959581949509415698351479208273646"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_5057569946010787168805399
|
5057569946010787168805399588360620769757033224822113612744112453444718636380383241740839302990264693253038047472232798872119201577854691992521259887518126
| 2025-04-16T17:45:49
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -106.534274
|
[] |
[] | null | null | null | null | 2.551418
| null | null | null | null |
CO_2259680529468350261668271
|
2259680529468350261668271909692779678281084639157057989891213723523838613818847586578922165980876429960829956983916402031013394815333345237252244297192545
|
10726806103392970059566691252674898850359344339684463494816069632367175548313833370106605960227120302492069007996516689466757830073954496563507518953399038
|
[
[
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
],
[
0.0015657294225014575,
1.584899513207053,
11.972281506669827
],
[
2.7735847013136197,
1.6130177304194055,
11.930471886335154
],
[
1.4025132208311584,
3.987820451657698,
11.991105538037289
],
[
4.1547848515769,
4.030144012557717,
11.971451806097097
],
[
-0.08673979854111531,
0.057542133095984827,
14.229745935038295
],
[
2.802604662762828,
0.03073146523940732,
14.204090300848357
],
[
1.3659592508077187,
2.3711900116470135,
14.195227482245494
],
[
4.155249516910373,
2.481433598109044,
14.151258996452874
],
[
1.413147217176712,
0.6762676153333169,
15.464005190536206
]
] |
[
true,
true,
true
] |
IrOPdPt4Rh7Ru3
|
IrOPdPt4Rh7Ru3
|
A7B4C3DEF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.058823529411764705,
0.23529411764705882,
0.4117647058823529,
0.17647058823529413
] |
[
45,
46,
45,
78,
45,
45,
78,
44,
44,
45,
78,
78,
77,
44,
45,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_282"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6271/MD_8239587926133195740276271.json
| null |
{"id": "MD_8239587926133195740276271", "hash": "8239587926133195740276271865497036677603613190569289935631889013102637132587580899281379192065381672700900874164410679537930418544529503855101656499044350"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1076321807057259716749288
|
10763218070572597167492882636687338766311106760489380498508241173844069154992182019298187434213211994370902674121116657101198792325161781350605519025023194
| 2025-04-16T21:44:51
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -96.113458
|
[] |
[] | null | null | null | null | 8.00911
| null | null | null | null |
CO_1052690932625363738444119
|
10526909326253637384441195431405809761138312147609179599961578423383165670198721278423124993442166664133765092139711494412395600038129648612824446945462267
|
3391918911781471672127678653456594091393973555088986303587389578667405921725818677783865775248524821265842965665802952166527119753096955851213779106874396
|
[
[
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
],
[
-0.013603000357537514,
1.5949822417956947,
11.989592342530983
],
[
2.7829171715479175,
1.5771466144130943,
12.028236411233564
],
[
1.3399942012370598,
3.9715334064504972,
11.991945040693885
],
[
4.096641735548778,
3.9642470775910277,
12.01653829630946
],
[
-0.09335487542873806,
-0.030556418880139644,
14.281521278496152
],
[
2.759542861679875,
-0.023855948690589462,
14.208038550101517
],
[
1.4767956726271325,
2.35679892424253,
14.216587527776344
],
[
4.129640733799903,
2.4695091468946644,
14.184019101287868
],
[
1.4048766020066925,
0.8553798697256352,
15.48032600077532
]
] |
[
true,
true,
true
] |
Ir3OPd5Pt2Rh4Ru2
|
Ir3OPd5Pt2Rh4Ru2
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.29411764705882354,
0.11764705882352941,
0.23529411764705882,
0.11764705882352941
] |
[
46,
45,
78,
46,
45,
46,
77,
46,
46,
77,
78,
44,
45,
77,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_522"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9770/MD_7878866234116182518419770.json
| null |
{"id": "MD_7878866234116182518419770", "hash": "7878866234116182518419770060544591677970033012615228484064826769636496330831546227829429122196231107877360829837469246056774428795678180705152522611416940"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1076491470868669678767447
|
10764914708686696787674475687670333125502546442243746870657842440452203535886694384486871212852410079657838862812723422690874160318864380112829248055760111
| 2025-04-17T18:06:06
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -113.449097
|
[] |
[] | null | null | null | null | 12.753437
| null | null | null | null |
CO_4516224098919334167870615
|
4516224098919334167870615894633173208602886859347426346677741983842242963856569953713084539276225029974237173090490103423248858942046495013000496647711589
|
70284144493898255686803969091388850020922718403640551130842438459893059824923151772705004927639835115251186572709479952333805846814854696296283113496600
|
[
[
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
],
[
0.015875697282309607,
1.606003832460741,
12.011488296855267
],
[
2.718959479014881,
1.6413212354695363,
11.997971961982891
],
[
1.398642373469435,
3.9927225102743997,
11.978473199144483
],
[
4.137049282373598,
4.014230880805615,
12.04457124927699
],
[
0.01265107650648047,
-0.09730310711539182,
14.305431323994888
],
[
2.8326801512311186,
-0.07232377870309402,
14.352642343828744
],
[
1.41629224457222,
2.29108123383067,
14.224522442168013
],
[
4.161651736176106,
2.4148075453728297,
14.161404501561377
],
[
1.3618284953043962,
0.887717409451959,
15.546115970222004
]
] |
[
true,
true,
true
] |
Ir5OPt6Rh3Ru2
|
Ir5OPt6Rh3Ru2
|
A6B5C3D2E
|
[
"Ir",
"O",
"Pt",
"Rh",
"Ru"
] |
[
0.29411764705882354,
0.058823529411764705,
0.35294117647058826,
0.17647058823529413,
0.11764705882352941
] |
[
77,
78,
77,
78,
77,
78,
45,
45,
78,
77,
77,
78,
45,
78,
44,
44,
8
] | 17
| 5
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_558"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/8689/MD_2459674802115615955038689.json
| null |
{"id": "MD_2459674802115615955038689", "hash": "2459674802115615955038689038907650177540062728359883086122664938197193582140329262459315776688715402979910426821086888232452142963837680801140977204917784"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_5074145678101920595406877
|
5074145678101920595406877285537527993782421392381776552661566560998229013469132049503748238059353407262913403091987390323432385934642108125778314123904050
| 2025-04-16T18:59:11
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -92.487339
|
[] |
[] | null | null | null | null | 3.831588
| null | null | null | null |
CO_3220524546070630819007306
|
3220524546070630819007306485984646854147423051429770550806876359837958120063269242604141895852912741788996453452289943178350293228730513139630731868892453
|
9105973023520444788514729198861044745078088159024980379885607165195405584440810525093595645240335288713860755425791951633749369910826383952957977178974197
|
[
[
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
],
[
0.008085860212003866,
1.5818766766584302,
12.01135584577132
],
[
2.799668827991477,
1.5446190915473679,
12.00670455154118
],
[
1.4423723982648329,
3.954674191622092,
12.075481682972631
],
[
4.167990375169614,
4.0105814238076185,
12.007466324937154
],
[
-0.12454152136462693,
0.025575722638918743,
14.338359986138817
],
[
2.8057799584470184,
0.08655084988601013,
14.22448733636953
],
[
1.3357634930034343,
2.442909681159081,
14.39403419378782
],
[
4.054239880925309,
2.4986948594603335,
14.197222801524171
],
[
1.5091913671667394,
0.5963984683402175,
15.505625157506552
]
] |
[
true,
true,
true
] |
OPd5Pt3Rh4Ru4
|
OPd5Pt3Rh4Ru4
|
A5B4C4D3E
|
[
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.29411764705882354,
0.17647058823529413,
0.23529411764705882,
0.23529411764705882
] |
[
45,
44,
46,
45,
78,
44,
46,
46,
78,
44,
78,
46,
45,
44,
46,
45,
8
] | 17
| 5
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_553"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/7024/MD_1307747223682886898617024.json
| null |
{"id": "MD_1307747223682886898617024", "hash": "13077472236828868986170244714620771018210160042208071673984212189853456913838463935465489586785549922211942352278962539981610245369049493188067147164838241"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1076896311221224420563392
|
10768963112212244205633924894884560603808510976681796092194632309736849948776149138518869756128373788787493226382006486410706383216196650071984927543657410
| 2025-04-16T21:43:25
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -102.671126
|
[] |
[] | null | null | null | null | 3.418206
| null | null | null | null |
CO_7208019406413403446538926
|
7208019406413403446538926071960881708409441813102237343167004109963228244503019528999007574158113253106579633128858457243114259371040466659006526798412930
|
9074040105214828683097792790095591848128148800761840682164097680592640893128626569167160669307200491505411018172321454910078775747611100560094998060484826
|
[
[
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
],
[
0.01160279357450764,
1.5991709473848041,
11.99662170206136
],
[
2.7765713582976566,
1.5677648694278485,
12.055231813567145
],
[
1.3896526708168033,
3.975789110223939,
12.026568172565563
],
[
4.153892269105539,
3.9969537363011387,
12.023830608510133
],
[
-0.07746495761724553,
-0.02940072300579995,
14.303376113562019
],
[
2.8192519804475213,
-0.000365219606219658,
14.296220945985803
],
[
1.4142037001271581,
2.413785514713301,
14.255988241350265
],
[
4.1448835775981925,
2.470268464560161,
14.253752393136999
],
[
1.3743265433486085,
0.7831453163582858,
15.483779536023466
]
] |
[
true,
true,
true
] |
Ir4OPd3Pt4Rh3Ru2
|
Ir4OPd3Pt4Rh3Ru2
|
A4B4C3D3E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.17647058823529413,
0.23529411764705882,
0.17647058823529413,
0.11764705882352941
] |
[
77,
78,
78,
77,
45,
78,
44,
46,
46,
45,
46,
78,
77,
44,
77,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_233"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0559/MD_1183956373218928070620559.json
| null |
{"id": "MD_1183956373218928070620559", "hash": "11839563732189280706205597139093444997511994828075222848803647385736572829596442394637169887799016630804716604984667473536730082126704278662854406655310356"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_5104934759419113851169168
|
510493475941911385116916827945827272518204833702449333035611409749836843424581778080496814090753348790005196930163841022745885671253347164424740096672577
| 2025-04-16T17:32:26
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -93.370884
|
[] |
[] | null | null | null | null | 14.744243
| null | null | null | null |
CO_6539510353814189247939344
|
653951035381418924793934416126787177393803451610848212828983522081996055257983549123138544249715761007794735688163168098866597331368639752134981394488901
|
3277852527997818505388971556726913932565080020801835966145083232836246834483977517064073678272278322127028779908217907093298322583221094895309850956466176
|
[
[
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
],
[
0.018042521862119767,
1.5977226186850748,
12.006587457490953
],
[
2.710340352392579,
1.6264836562719582,
11.923523077149204
],
[
1.4653665062565362,
4.010264298914769,
11.921342169334908
],
[
4.1554502150971135,
4.002253819834101,
12.03032415186114
],
[
-0.0749586808645462,
-0.054335785978927464,
14.341426945783823
],
[
2.6707338590454768,
-0.04460082785498322,
14.186829269120382
],
[
1.4156114222382554,
2.3533789911208394,
14.239008329794405
],
[
4.11570925651908,
2.3882554870098773,
14.288403524814147
],
[
1.464796751711467,
0.8295689761815789,
15.508265094293533
]
] |
[
true,
true,
true
] |
Ir2OPd5Pt3Rh4Ru2
|
Ir2OPd5Pt3Rh4Ru2
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.29411764705882354,
0.17647058823529413,
0.23529411764705882,
0.11764705882352941
] |
[
46,
78,
45,
77,
77,
78,
46,
44,
46,
45,
44,
78,
46,
45,
45,
46,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_825"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5741/MD_1041755985879775659835741.json
| null |
{"id": "MD_1041755985879775659835741", "hash": "10417559858797756598357414421900590379601162176647853306247925795219542251752191853267702503214082980072607159307256826836533838091335410983119660300235253"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1078914396700498308083583
|
10789143967004983080835837688356427099484749883220981837329941691994726767300896784461106360571542336631210190736082299895432137147832111077759611807747992
| 2025-04-16T16:09:21
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -97.368979
|
[] |
[] | null | null | null | null | 16.396559
| null | null | null | null |
CO_3849172415806413899266042
|
3849172415806413899266042746924280107038080857830671584749678922595365502666661346262389420284573326906852694891090390168013233346827081361053676430607436
|
8380087389162004115617227151211826419899589924679430600666752361583936772753108805003828822678949666289714143912368712510185084899244187886902178409862698
|
[
[
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
],
[
0.0024105831050719893,
1.5721289279310313,
11.876477283014504
],
[
2.812622145705816,
1.591280502629956,
11.915083235347836
],
[
1.4004112382439342,
4.005101317967327,
12.00697638623827
],
[
4.219037216784156,
4.011490603870524,
11.935963867070145
],
[
0.023470358432446235,
0.05609364830900439,
14.191464364234697
],
[
2.902576526598522,
0.02042206915029316,
14.34384782739634
],
[
1.4121355792140131,
2.3942566796468294,
14.19127078321544
],
[
4.224506929916448,
2.467438340741672,
14.161454061008188
],
[
1.1715674311097293,
0.7149411036068745,
15.515723905302398
]
] |
[
true,
true,
true
] |
Ir2OPd5Pt3Rh2Ru4
|
Ir2OPd5Pt3Rh2Ru4
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.29411764705882354,
0.17647058823529413,
0.11764705882352941,
0.23529411764705882
] |
[
44,
46,
46,
46,
77,
45,
44,
78,
44,
77,
46,
45,
44,
46,
78,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_737"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6918/MD_4898806079636464171866918.json
| null |
{"id": "MD_4898806079636464171866918", "hash": "4898806079636464171866918170548455584561822035808436630292495294711621312058180139355883852033859049959029455499727020208939471638208615048414224394813518"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1078208879600367011218547
|
10782088796003670112185479745667071266057084389333156233321633602469154600520014577602464468120491842451750637613530910732743520606424642804842149377572755
| 2025-04-16T17:41:42
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -98.239278
|
[] |
[] | null | null | null | null | 18.037032
| null | null | null | null |
CO_5479365940773480272311904
|
5479365940773480272311904017104659490412895467363843017118859853931916798393635513473530177800366854805841879306189870132677950817358841574418937219992197
|
10791433973290410403272620730305477920023084421355024832618178219602767563470881164761665195192281251274230405742091693095617387494587633480627297870363176
|
[
[
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
],
[
0.02357796048611733,
1.6265171188817458,
11.975368077956164
],
[
2.773046589940218,
1.5855046794210979,
11.973255747760435
],
[
1.3749100809133699,
3.9738013492651296,
12.02314796556133
],
[
4.160572614108553,
4.009858262142919,
12.072540946552074
],
[
-0.07609048945625255,
-0.004643162701132635,
14.278246481081773
],
[
2.721761705142109,
-0.03924838329313441,
14.2096778468614
],
[
1.3905625604094036,
2.3515657087830286,
14.164387217056932
],
[
4.115199503662861,
2.40315393403843,
14.184710070632978
],
[
1.4619212497841148,
0.8533806559823072,
15.574436798777423
]
] |
[
true,
true,
true
] |
Ir4OPd4Pt3Rh4Ru
|
Ir4OPd4Pt3Rh4Ru
|
A4B4C4D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413,
0.23529411764705882,
0.058823529411764705
] |
[
78,
77,
46,
45,
78,
46,
46,
46,
44,
45,
77,
45,
78,
77,
77,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_508"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0746/MD_1677107629473792796640746.json
| null |
{"id": "MD_1677107629473792796640746", "hash": "1677107629473792796640746658242156822368784957117684850913673693358478673629317532977144936793513769034923977075389579840574484080550084009163097640022256"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1077978096770824664262226
|
10779780967708246642622264144150919579253212212234363893748878026753421319486437875964199511568145452600599675286046295890575775144240656395601811895490701
| 2025-04-16T21:37:17
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -116.261925
|
[] |
[] | null | null | null | null | 13.574572
| null | null | null | null |
CO_1819608185895312114507412
|
1819608185895312114507412392368973342469111397104029391532417541745614434428038426645100782480344143703975530579143431840386191584495166438798570580773848
|
5456477998398960631737181485868360264601499606880348162684542165515897424401896140460209590027819873467018816593640137527717499208132490703147366784434102
|
[
[
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
],
[
-0.002639067489058974,
1.5940158121656691,
11.989173532833018
],
[
2.7336906811565167,
1.6277319107173815,
11.963065049687431
],
[
1.4536212549366703,
4.000268411012111,
11.949844355524892
],
[
4.124073086909881,
3.991645725834292,
11.992163889315721
],
[
-0.08831544434491635,
-0.08898869214306124,
14.29336349175973
],
[
2.7336184391952805,
-0.06123965986628833,
14.158275551098574
],
[
1.4437312365197124,
2.3479691973739616,
14.214825375694973
],
[
4.067329218603901,
2.445726244120965,
14.120256284630527
],
[
1.457115938236136,
0.8162747358423388,
15.486553933631333
]
] |
[
true,
true,
true
] |
Ir7OPd2PtRh3Ru3
|
Ir7OPd2PtRh3Ru3
|
A7B3C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.4117647058823529,
0.058823529411764705,
0.11764705882352941,
0.058823529411764705,
0.17647058823529413,
0.17647058823529413
] |
[
45,
45,
77,
77,
77,
77,
46,
77,
46,
77,
44,
45,
78,
77,
44,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_338"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0623/MD_1054453483118075731860623.json
| null |
{"id": "MD_1054453483118075731860623", "hash": "1054453483118075731860623067841659379327693964197125592637457217982197471481684829344220530249201181742243639285331999114438674520161966992881671866231933"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_5093397848230634872124225
|
5093397848230634872124225193191055171434610471695719415626871534182450076946369857857457900376256538302672683612573996622147035282278099087353088751070447
| 2025-04-16T21:51:46
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -103.444189
|
[] |
[] | null | null | null | null | 21.940746
| null | null | null | null |
CO_1257789272781906223243562
|
12577892727819062232435627777766321245780040520436370382491203173210871985569641024714907099721807469069045042060048673271670991312525656919255836727794703
|
11984643312499698001024343940366337567559405089616987343234712309978257836762736803748410726144409395564455393726408669443600359726622272642367809583607660
|
[
[
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
],
[
0.0012450848685672568,
1.5738602528742935,
11.94576769092711
],
[
2.785921413608735,
1.5921216164312328,
11.958891770531812
],
[
1.4143023218714192,
3.9526954889009858,
12.012400813480689
],
[
4.1488997079099335,
3.9890755201924706,
12.012250199674375
],
[
-0.043217771291172005,
-0.10230073857923919,
14.348325307397577
],
[
2.8180114699604997,
-0.09324991329703015,
14.417073592610576
],
[
1.4117050904755668,
2.3154621764653203,
14.260558795267581
],
[
4.157124261814557,
2.3691710537954327,
14.154907702851636
],
[
1.2809363758955734,
0.977290224890061,
15.637153133131443
]
] |
[
true,
true,
true
] |
Ir6OPd3Pt3Rh4
|
Ir6OPd3Pt3Rh4
|
A6B4C3D3E
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh"
] |
[
0.35294117647058826,
0.058823529411764705,
0.17647058823529413,
0.17647058823529413,
0.23529411764705882
] |
[
46,
77,
46,
77,
77,
77,
45,
45,
78,
45,
78,
45,
78,
46,
77,
77,
8
] | 17
| 5
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_128"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/1878/MD_7789649895955668973551878.json
| null |
{"id": "MD_7789649895955668973551878", "hash": "7789649895955668973551878278677510317634717845953693669158208878100689054783140818882425227865138052108080848420225282338634043078674794144826012174551939"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_5108731924471842295041641
|
5108731924471842295041641733372668675310907045830534368527472215120089321361527612990649481680009776339416315314061959101073528867246462477936346957209077
| 2025-04-16T21:30:02
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -101.748801
|
[] |
[] | null | null | null | null | 4.943564
| null | null | null | null |
CO_9777497259417473550259345
|
9777497259417473550259345928818613009707798582142180231979326244906565012713714767750404462533815112219282864079072843944071766674113518057937257343873175
|
7561438068497263144367829861748858915764024024809444654242745351031989042330802321205855456312679658567142178109836069522911853393049399556530955871969094
|
[
[
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
],
[
0.04475065737745637,
1.6118420942749436,
11.908674026370164
],
[
2.7467115284797434,
1.5890353743208308,
11.961769868744295
],
[
1.283089859356512,
4.009264409462119,
11.981029893587818
],
[
4.1331876448549245,
4.030674805601359,
11.958499040309112
],
[
-0.06300772647154522,
0.021194087667447205,
14.184485120229382
],
[
2.668311302145702,
-0.054045513334306544,
14.194557944924156
],
[
1.359391360214697,
2.3942233694554083,
14.22985029803345
],
[
4.123220131656384,
2.4663364267780383,
14.198172224655432
],
[
1.4460888373526621,
0.7183346219318654,
15.460408530928756
]
] |
[
true,
true,
true
] |
IrOPd4PtRh5Ru5
|
IrOPd4PtRh5Ru5
|
A5B5C4DEF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.058823529411764705,
0.058823529411764705,
0.23529411764705882,
0.058823529411764705,
0.29411764705882354,
0.29411764705882354
] |
[
44,
45,
45,
46,
45,
44,
77,
46,
44,
46,
44,
46,
45,
44,
45,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_205"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/6425/MD_2652845962497990112016425.json
| null |
{"id": "MD_2652845962497990112016425", "hash": "2652845962497990112016425950055690957258753750303568192663563683200271396371743252875725955902962633080983284458430850702378002034238738079306760318256853"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1080421246823028587882110
|
10804212468230285878821101499883606153720288884567833358276870292088236517569871798958703357661121075099913501491695066972463036865233201033510232828330218
| 2025-04-16T21:28:46
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -108.11621
|
[] |
[] | null | null | null | null | 9.44744
| null | null | null | null |
CO_3914435683058435202770978
|
3914435683058435202770978574298878019976304816941762154045231398676404245723894532021454302018338329943463653352298569684269863065038414573534448735327502
|
9286699458143278615032658992361416832713370731129201390711897966010907391809504032298385655146892603572585860566707135169251848457715842740533902869287859
|
[
[
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
],
[
0.011660368306307782,
1.595023479886851,
12.003967032734861
],
[
2.753001037803127,
1.6191685783887602,
11.990989062631037
],
[
1.3368968593790003,
3.9705835245683985,
12.036062473067581
],
[
4.152395824354658,
4.023619277053931,
12.015887751400934
],
[
0.08890398090879745,
-0.0708982609208854,
14.16252879732231
],
[
2.8322203471414436,
-0.057587028632797466,
14.26374400589231
],
[
1.3222253721840442,
2.370331647878347,
14.222648568987445
],
[
4.192998002612737,
2.430728437715193,
14.182194115396824
],
[
1.2612520771138138,
0.8258300947016245,
15.49296383476244
]
] |
[
true,
true,
true
] |
Ir3OPdPt6Rh3Ru3
|
Ir3OPdPt6Rh3Ru3
|
A6B3C3D3EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.058823529411764705,
0.35294117647058826,
0.17647058823529413,
0.17647058823529413
] |
[
77,
77,
78,
78,
78,
77,
78,
46,
45,
78,
44,
45,
44,
78,
44,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_559"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/9534/MD_4877337165356777379259534.json
| null |
{"id": "MD_4877337165356777379259534", "hash": "4877337165356777379259534201106273565535814911397491877312795736555621332890977831460517966614225769611933379174655388922129904677925456875125338288999633"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_5161726630430637931665246
|
51617266304306379316652466198054996665144962874927593928553516829957445057301296630164523916650642813109860627591180609029719976460717107976546657423758
| 2025-04-16T21:51:46
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -108.772242
|
[] |
[] | null | null | null | null | 4.806081
| null | null | null | null |
CO_5327600044998649787228297
|
5327600044998649787228297724957817564045114906974173028445489817020487792331928266095813228149952440516865919243805769558970640291920881324680651782756443
|
12238971566355746677782235724921912673857622305326668062524945471804952325198558202990019012063213012490317020241870085916052318086992444333222470078267004
|
[
[
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
],
[
0.006797517602951479,
1.6013380918526303,
12.03504873672057
],
[
2.7986965712244025,
1.6005822121987634,
12.038615726831361
],
[
1.3946880555482657,
3.97675473744192,
12.069167243543585
],
[
4.127174101688569,
4.0226230569157355,
12.030544100929998
],
[
-0.04064334270016439,
-0.019455596265073254,
14.24985080743997
],
[
2.8624037147536026,
0.009450068618020177,
14.242552212649148
],
[
1.4043047726857358,
2.4145438652404616,
14.301330846706676
],
[
4.1207981078516775,
2.499261731857689,
14.156580157065719
],
[
1.3756798941310258,
0.6538889977752321,
15.483593103425806
]
] |
[
true,
true,
true
] |
Ir3OPd2Pt2Rh5Ru4
|
Ir3OPd2Pt2Rh5Ru4
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.29411764705882354,
0.23529411764705882
] |
[
45,
44,
44,
45,
46,
77,
78,
46,
78,
77,
45,
45,
44,
77,
45,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_963"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/0050/MD_7827841706809401162260050.json
| null |
{"id": "MD_7827841706809401162260050", "hash": "782784170680940116226005034656093595552841039872874220803371029775839409008366054802583569627432085952478188214741156814880532714512943841971546822165946"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_5179331312133156501975873
|
517933131213315650197587331946199956977884243103475058906143765774298586437090843698646364023132226214031158677130780816864022382200552120212900576056619
| 2025-04-16T16:46:19
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -112.402777
|
[] |
[] | null | null | null | null | 16.042451
| null | null | null | null |
CO_2759929372195590929302866
|
2759929372195590929302866713800528424269400478508524558104220724900338274975660610499451390183900211951153330158742344890600277419881430195185929318246221
|
1969272680588674177602921778573190569204939578432497042458225977606308136955372283268775543811146802985203364285747716940190272487051545138883228215830977
|
[
[
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
],
[
0.013860399170146885,
1.6020101008413645,
11.995217216176387
],
[
2.7863885505585606,
1.6156139095953077,
11.983208509666762
],
[
1.4088884783511983,
4.0589015523827365,
11.972412070877093
],
[
4.108669816382633,
3.990463155061059,
12.05019099464194
],
[
-0.08318882912873926,
-0.024818706441838756,
14.22503743265622
],
[
2.8520674637056604,
0.0023056143236741215,
14.22883008605392
],
[
1.4307954559387515,
2.4576373095141792,
14.360002634583795
],
[
4.193615583564789,
2.537016980310461,
14.13411544888497
],
[
1.2759382319333619,
0.6232199818764126,
15.460877190522796
]
] |
[
true,
true,
true
] |
Ir2OPd2Pt2Rh3Ru7
|
Ir2OPd2Pt2Rh3Ru7
|
A7B3C2D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.11764705882352941,
0.11764705882352941,
0.17647058823529413,
0.4117647058823529
] |
[
44,
44,
77,
44,
44,
45,
46,
78,
78,
45,
44,
44,
77,
45,
46,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_598"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/5031/MD_1231154446928289316225031.json
| null |
{"id": "MD_1231154446928289316225031", "hash": "12311544469282893162250310692652254337447161467333468863922379238769578394324094038894922594697913732466064380868278605274588099597277577596420492714025040"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1082746246653614046741236
|
10827462466536140467412362342091687973466581581042525853037007270914171067471967833340691164831333641417570295687184471929210139533325606460677020814814362
| 2025-04-16T22:04:30
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -103.40349
|
[] |
[] | null | null | null | null | 6.529388
| null | null | null | null |
CO_9947946608942207478384695
|
9947946608942207478384695963041693404125271943463409543818838293736935333932209551441159480316261874497461168169783071614082534498283189856523944704710273
|
4809675900790220863679380037097385826930539779758721175100082501219583860701702271264059439327492384495751750148016190543628708109071932604469124969747502
|
[
[
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
],
[
-0.05035483377519045,
1.6783900060300228,
12.051767673389973
],
[
2.7510934283419535,
1.6510675618231625,
11.967765259560178
],
[
1.3490423286119726,
4.026065476800256,
12.071505806980404
],
[
4.148546500799512,
4.068021718619959,
12.019969663533944
],
[
-0.06750562280382276,
-0.09247616137973699,
14.519392158376585
],
[
2.795592187944732,
-0.11847653647612716,
14.328902575780422
],
[
1.4016489991350836,
2.2437921677693895,
14.249669420742826
],
[
4.127841954908645,
2.3773789518734807,
14.112461423196365
],
[
1.6301243662879072,
0.8718488423122983,
15.603519409949739
]
] |
[
true,
true,
true
] |
Ir2OPd4Pt3RhRu6
|
Ir2OPd4Pt3RhRu6
|
A6B4C3D2EF
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.17647058823529413,
0.058823529411764705,
0.35294117647058826
] |
[
78,
77,
44,
45,
46,
44,
78,
44,
44,
78,
46,
46,
46,
77,
44,
44,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_965"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2259/MD_8404118794386024448292259.json
| null |
{"id": "MD_8404118794386024448292259", "hash": "8404118794386024448292259305139088334258051020500994719446175478936019948646574986301950829893824721755822172631448092305950612145679511343208609000844484"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1082704350027830394279018
|
10827043500278303942790184450973212740022618559060111728883732695632474109592784684098015985987822179384324866387693921919234155340574844736775456225483068
| 2025-04-16T16:56:18
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -109.670823
|
[] |
[] | null | null | null | null | 15.06124
| null | null | null | null |
CO_8140735349517271319857847
|
8140735349517271319857847304728050260630837352136115132303944537363080453234687554338955763374293731511828626797271097910567912047398651389948234006805297
|
2631706134634303393305672207802564530100302046997012856992951668052397687368193493888982843555762455931484591384991684973180830869051551015401209094960515
|
[
[
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
],
[
0.028143532392149864,
1.6450795529125868,
11.985905536440747
],
[
2.7572605209614096,
1.5801233361572267,
11.98612144684041
],
[
1.3297729039833692,
3.956311192145897,
12.050377270871117
],
[
4.1561728152521304,
4.011951398449095,
12.036647879843976
],
[
-0.08295290377497001,
-0.023577673731287496,
14.35913538552617
],
[
2.6700490727675144,
-0.09158339148341006,
14.254497960186622
],
[
1.361381093957707,
2.3448218222498323,
14.228379344303017
],
[
4.10833881143097,
2.407847148838655,
14.20062809345909
],
[
1.614781472758254,
0.8980442156296484,
15.615865562063634
]
] |
[
true,
true,
true
] |
Ir4OPd2Pt4Rh2Ru4
|
Ir4OPd2Pt4Rh2Ru4
|
A4B4C4D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.23529411764705882,
0.058823529411764705,
0.11764705882352941,
0.23529411764705882,
0.11764705882352941,
0.23529411764705882
] |
[
44,
45,
78,
44,
78,
77,
77,
78,
44,
46,
44,
78,
46,
77,
77,
45,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_617"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4951/MD_4650639178340299717324951.json
| null |
{"id": "MD_4650639178340299717324951", "hash": "4650639178340299717324951871288389364988969560008423043569055909211256082741344259589648484528882611599592479278467106606279352419454435846030684078962203"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_1083027653412005254813245
|
10830276534120052548132458370210151163931608036420996393809368222346804049977895717676236722186132610256524294868744015389963609393827975611814479142677026
| 2025-04-16T20:58:52
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -95.341897
|
[] |
[] | null | null | null | null | 18.707437
| null | null | null | null |
CO_1057380193266038019960704
|
10573801932660380199607049897641342878762001413812404176417146051429239298994966991864817740391217626406773113424260039964055271861435258629569765693353691
|
9857506358311096809317441334172921271807206859407218623109533776258153198496538461048539265656579590815577970637206820516195547052638686684312873169179182
|
[
[
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
],
[
0.017179268005339594,
1.5988685370159408,
11.91485315911741
],
[
2.760329174129916,
1.5846629278169209,
11.960766803634986
],
[
1.3645143956147798,
3.976772244408056,
11.973955848817416
],
[
4.1541892847021895,
4.011487117149385,
12.020381724993605
],
[
-0.09606872847644214,
0.00921166422767361,
14.3252256634909
],
[
2.7195070168301814,
-0.014750906216062185,
14.246572167896622
],
[
1.3358781051851676,
2.410579006587303,
14.290048605348545
],
[
4.0943838286752605,
2.4353825737279418,
14.271995173260633
],
[
1.4852707254805537,
0.7253393459450347,
15.518326214322208
]
] |
[
true,
true,
true
] |
Ir3OPd5Rh7Ru
|
Ir3OPd5Rh7Ru
|
A7B5C3DE
|
[
"Ir",
"O",
"Pd",
"Rh",
"Ru"
] |
[
0.17647058823529413,
0.058823529411764705,
0.29411764705882354,
0.4117647058823529,
0.058823529411764705
] |
[
77,
45,
44,
45,
77,
77,
45,
45,
45,
46,
45,
46,
46,
45,
46,
46,
8
] | 17
| 5
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_52"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/2544/MD_1139190482284300046102544.json
| null |
{"id": "MD_1139190482284300046102544", "hash": "11391904822843000461025442291425186410680603433827058494047170353680375657952524699651689176684060047924229214602256358765885290960033129872117690802823403"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
PO_5200031282359666663691369
|
5200031282359666663691369713293873575585712077085439491448210970556168147145312927789330010949861198604530719347128299012540840215264284785733220945799921
| 2025-04-16T17:08:48
|
DS_ikx8oaixaoz0_0
| 1
|
GPAW
|
DFT-rPBE
| -98.555595
|
[] |
[] | null | null | null | null | 13.358591
| null | null | null | null |
CO_4763460855977771922825182
|
4763460855977771922825182849293308641086667681378926474580905280503405925574779486842023142001468497037575264394169919259286333998709017073038750397782358
|
1151443855512752669094933801004458161515089573262025889874621853966755728229759310552789347191910666634660404398509459617003926588535577789505443112981216
|
[
[
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
],
[
0.00884583455822624,
1.6117848988679295,
11.981267621466358
],
[
2.8029000895358855,
1.6025998625977045,
11.972062798280222
],
[
1.3777838889139198,
3.989379988742804,
12.012988694987767
],
[
4.116773213752436,
4.016333093283525,
11.982631166590915
],
[
-0.07567259962924228,
0.020271150741765172,
14.292865017401862
],
[
2.838125829900861,
0.04743707659175978,
14.303492982886016
],
[
1.3829869092688236,
2.430135950152442,
14.366967257848023
],
[
4.136409808809181,
2.5176639745130216,
14.213012229093769
],
[
1.3808994053013968,
0.6600179538172619,
15.492868618800898
]
] |
[
true,
true,
true
] |
Ir2OPd4Pt2Rh5Ru3
|
Ir2OPd4Pt2Rh5Ru3
|
A5B4C3D2E2F
|
[
"Ir",
"O",
"Pd",
"Pt",
"Rh",
"Ru"
] |
[
0.11764705882352941,
0.058823529411764705,
0.23529411764705882,
0.11764705882352941,
0.29411764705882354,
0.17647058823529413
] |
[
46,
44,
44,
77,
45,
78,
44,
45,
46,
45,
46,
77,
45,
45,
46,
78,
8
] | 17
| 6
| 0
|
[
0,
0,
0
] |
[
"AGRA_O_418"
] | null |
data/MD/7637/MD_6846709538870588392517637.json
|
data/MD/4780/MD_1888413616195271002044780.json
| null |
{"id": "MD_1888413616195271002044780", "hash": "1888413616195271002044780383697576216198077317335961744366991630252868789146177731882668185827766067384316920303791753113623153464627191243049021958534391"}
|
{"input": {"encut": {"value": 400, "units": "eV"}, "kpoints-scheme": "Monkhorst-Pack"}, "hash": "6846709538870588392517637144544804551011610606024023172782505634989800412975869208788620785848095126747194723504937544788222614538433288369193869333688772", "id": "MD_6846709538870588392517637"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.